untitled.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1)
2

>  <Formula> (1)
C21H18FN5O

>  <MolWeight> (1)
375.3989232

>  <Cat> (1)
S1003

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

>  <Synonyms> (1)
AL39324,RG3635

>  <Target> (1)
Apoptosis related,Autophagy,CSF-1R,FLT3,PDGFR,VEGFR

>  <Form> (1)
free base

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

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

$$$$
ABT-888(Veliparib).cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (2)
3

>  <Formula> (2)
C13H16N4O

>  <MolWeight> (2)
244.29234

>  <Cat> (2)
S1004

>  <Name> (2)
Veliparib (ABT-888)

>  <Synonyms> (2)
NSC 737664

>  <Target> (2)
Apoptosis related,Autophagy,PARP

>  <Form> (2)
free base

>  <CAS> (2)
912444-00-9

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

$$$$
azd6244.cdx
csChFnd80/03192414582D

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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (3)
6

>  <Formula> (3)
C17H15BrClFN4O3

>  <MolWeight> (3)
457.6814032

>  <Cat> (3)
S1008

>  <Name> (3)
Selumetinib (AZD6244)

>  <Synonyms> (3)
ARRY-142886

>  <Target> (3)
Apoptosis related,MEK

>  <Form> (3)
free base

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

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

$$$$
untitled.cdx
csChFnd80/03192414582D

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

>  <Formula> (4)
C25H27FN4O3

>  <MolWeight> (4)
450.5052832

>  <Cat> (4)
S1017

>  <Name> (4)
Cediranib (AZD2171)

>  <Synonyms> (4)
NSC-732208

>  <Target> (4)
Autophagy,c-Kit,PDGFR,VEGFR

>  <Form> (4)
free base

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

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

$$$$
CI1040.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (5)
11

>  <Formula> (5)
C17H14ClF2IN2O2

>  <MolWeight> (5)
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>  <Cat> (5)
S1020

>  <Name> (5)
PD184352 (CI-1040)

>  <Synonyms> (5)
N/A

>  <Target> (5)
Apoptosis related,MEK

>  <Form> (5)
free base

>  <CAS> (5)
212631-79-3

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

$$$$

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M  END
>  <Mol_ID> (6)
14

>  <Formula> (6)
C21H21FN6O

>  <MolWeight> (6)
392.4294432

>  <Cat> (6)
S1018

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

>  <Synonyms> (6)
CHIR-258

>  <Target> (6)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (6)
Citrate

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

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

$$$$
untitled.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (7)
23

>  <Formula> (7)
C16H14F3IN2O4

>  <MolWeight> (7)
482.1930396

>  <Cat> (7)
S1036

>  <Name> (7)
Mirdametinib (PD0325901)

>  <Synonyms> (7)
N/A

>  <Target> (7)
MEK

>  <Form> (7)
free base

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

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

$$$$
Dimesna.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (8)
24

>  <Formula> (8)
C4H8Na2O6S4

>  <MolWeight> (8)
326.34226

>  <Cat> (8)
S1201

>  <Name> (8)
Dimesna

>  <Synonyms> (8)
BNP-7787

>  <Target> (8)
Others

>  <Form> (8)
Disodium salt

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

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

$$$$
AR-42.cdx
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>  <Mol_ID> (9)
25

>  <Formula> (9)
C18H20N2O3

>  <MolWeight> (9)
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>  <Cat> (9)
S2244

>  <Name> (9)
AR-42

>  <Synonyms> (9)
HDAC-42

>  <Target> (9)
HDAC

>  <Form> (9)
free base

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

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

$$$$
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M  END
>  <Mol_ID> (10)
26

>  <Formula> (10)
C19H16N4O3

>  <MolWeight> (10)
348.35534

>  <Cat> (10)
S1038

>  <Name> (10)
PI-103

>  <Synonyms> (10)
N/A

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

>  <Form> (10)
free base

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

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

$$$$
untitled.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (11)
29

>  <Formula> (11)
C15H13N3S

>  <MolWeight> (11)
267.34882

>  <Cat> (11)
S1041

>  <Name> (11)
STF-62247

>  <Synonyms> (11)
N/A

>  <Target> (11)
Autophagy

>  <Form> (11)
free base

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

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

$$$$
untitled.cdx
csChFnd80/03192414582D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (12)
32

>  <Formula> (12)
C23H28N8OS

>  <MolWeight> (12)
464.58642

>  <Cat> (12)
S1048

>  <Name> (12)
Tozasertib

>  <Synonyms> (12)
VX-680, MK-0457

>  <Target> (12)
Aurora Kinase,Autophagy,Bcr-Abl,FLT3

>  <Form> (12)
free base

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

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

$$$$
Y-27632 2HCL.cdx
csChFnd80/03192414582D

 20 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (13)
33

>  <Formula> (13)
C14H23Cl2N3O

>  <MolWeight> (13)
320.25792

>  <Cat> (13)
S1049

>  <Name> (13)
Y-27632 2HCl

>  <Synonyms> (13)
N/A

>  <Target> (13)
Autophagy,ROCK

>  <Form> (13)
Dihydrochloride

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

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

$$$$
untitled.cdx
csChFnd80/03192414582D

 27 28  0  0  0  0  0  0  0  0999 V2000
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 10 12  1  0  0  0  0
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 13 15  1  0  0  0  0
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 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (14)
34

>  <Formula> (14)
C19H20N4O2S2

>  <MolWeight> (14)
400.5177

>  <Cat> (14)
S1052

>  <Name> (14)
Elesclomol (STA-4783)

>  <Synonyms> (14)
N/A

>  <Target> (14)
Apoptosis related,HSP (HSP90)

>  <Form> (14)
free base

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

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

$$$$
1.cdx
csChFnd80/03192414582D

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  8  9  2  0  0  0  0
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  8 10  1  0  0  0  0
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 13 15  2  0  0  0  0
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 16 17  1  0  0  0  0
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 18 19  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
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)
Autophagy,Bcl-2

>  <Form> (15)
Mesylate

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

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

$$$$
untitled.cdx
csChFnd80/03192414582D

 29 33  0  0  0  0  0  0  0  0999 V2000
    0.1611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7942    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1821    2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2203    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5696    2.6842    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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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 13 22  2  0  0  0  0
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 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (16)
42

>  <Formula> (16)
C22H16N4O3

>  <MolWeight> (16)
384.38744

>  <Cat> (16)
S1067

>  <Name> (16)
SB431542

>  <Synonyms> (16)
N/A

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

>  <Form> (16)
free base

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

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

$$$$
NVP-AUY922 .cdx
csChFnd80/03192414582D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.1170    9.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170   10.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170   10.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170    9.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4170    7.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1652    2.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5512    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1805    5.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3623    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1226    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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 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 12  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
M  END
>  <Mol_ID> (17)
43

>  <Formula> (17)
C26H31N3O5

>  <MolWeight> (17)
465.54144

>  <Cat> (17)
S1069

>  <Name> (17)
Luminespib (NVP-AUY922)

>  <Synonyms> (17)
AUY-922, VER-52296

>  <Target> (17)
Apoptosis related,Autophagy,HSP (HSP90),IGF-1R

>  <Form> (17)
free base

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

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

$$$$
1.cdx
csChFnd80/03192414582D

 30 34  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7819    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1621    6.4205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13  9  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 11  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22  8  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  7  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
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://selleckchem.com/products/ZSTK474.html

$$$$
1.cdx
csChFnd80/03192414582D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 16  2  0  0  0  0
 11 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
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 22 17  1  0  0  0  0
  9 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Mol_ID> (19)
45

>  <Formula> (19)
C19H12Cl2N2O2

>  <MolWeight> (19)
371.21678

>  <Cat> (19)
S1075

>  <Name> (19)
SB216763

>  <Synonyms> (19)
N/A

>  <Target> (19)
Autophagy,GSK-3

>  <Form> (19)
free base

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

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

$$$$
SB203580.cdx
csChFnd80/03192414582D

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    4.0080    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (20)
46

>  <Formula> (20)
C21H16FN3OS

>  <MolWeight> (20)
377.4346432

>  <Cat> (20)
S1076

>  <Name> (20)
Adezmapimod (SB203580)

>  <Synonyms> (20)
RWJ 64809, PB 203580

>  <Target> (20)
Mitophagy,p38 MAPK

>  <Form> (20)
Free Base

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

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

$$$$
1.cdx
csChFnd80/03192414582D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0140    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4063    1.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2292    2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6598    4.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2675    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6167    2.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
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)
Apoptosis related,Autophagy,Ferroptosis,p38 MAPK

>  <Form> (21)
free base

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

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

$$$$

csChFnd80/03192414582D

 33 36  0  0  0  0  0  0  0  0999 V2000
   16.2170  -28.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2170  -29.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -30.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -29.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -28.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -27.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0087  -27.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0087  -26.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963  -25.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5839  -26.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5839  -27.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963  -28.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8501  -23.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2024  -23.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5647  -22.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2124  -21.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2083  -14.3381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  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 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  2  0  0  0  0
 17 20  2  0  0  0  0
  8 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 27  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (22)
48

>  <Formula> (22)
C25H23Cl2N5O

>  <MolWeight> (22)
480.38902

>  <Cat> (22)
S1078

>  <Name> (22)
MK-2206 2HCl

>  <Synonyms> (22)
N/A

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

>  <Form> (22)
Dihydrochloride

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

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

$$$$
Brivanib.cdx
csChFnd80/03192414582D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    4.7668    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    7.7575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    5.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    3.8249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    5.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    1.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    1.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1682    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
M  END
>  <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)
FGFR,VEGFR

>  <Form> (23)
free base

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

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

$$$$
BSI-201.cdx
csChFnd80/03192414582D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (24)
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Iniparib (BSI-201)

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NSC-746045, IND-71677

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PARP

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free base

>  <CAS> (24)
160003-66-7

>  <URL> (24)
http://selleckchem.com/products/BSI-201.html

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>  <Mol_ID> (25)
54

>  <Formula> (25)
C28H31N5O

>  <MolWeight> (25)
453.57864

>  <Cat> (25)
S1088

>  <Name> (25)
NVP-ADW742

>  <Synonyms> (25)
GSK 552602A, ADW742

>  <Target> (25)
IGF-1R

>  <Form> (25)
Free Base

>  <CAS> (25)
475488-23-4

>  <URL> (25)
http://selleckchem.com/products/NVP-ADW742.html

$$$$
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>  <Mol_ID> (26)
55

>  <Formula> (26)
C21H23N3O5

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397.42442

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S1090

>  <Name> (26)
Abexinostat (PCI-24781)

>  <Synonyms> (26)
CRA-024781

>  <Target> (26)
HDAC

>  <Form> (26)
free base

>  <CAS> (26)
783355-60-2

>  <URL> (26)
http://selleckchem.com/products/PCI-24781.html

$$$$
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>  <Mol_ID> (27)
56

>  <Formula> (27)
C21H17NO3S2

>  <MolWeight> (27)
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>  <Cat> (27)
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>  <Name> (27)
KU-55933 (ATM Kinase Inhibitor)

>  <Synonyms> (27)
N/A

>  <Target> (27)
ATM/ATR,Autophagy,ULK

>  <Form> (27)
free base

>  <CAS> (27)
587871-26-9

>  <URL> (27)
http://selleckchem.com/products/KU-55933.html

$$$$
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c-Met

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free base

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956905-27-4

>  <URL> (28)
http://selleckchem.com/products/PF-04217903.html

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C22H25N3O3

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HDAC,p21

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free base

>  <CAS> (29)
404951-53-7

>  <URL> (29)
http://selleckchem.com/products/LAQ824(NVP-LAQ824).html

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C17H16F3N3O5S

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S1097

>  <Name> (30)
BTZ043 Racemate

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N/A

>  <Target> (30)
Bacterial

>  <Form> (30)
free base

>  <CAS> (30)
957217-65-1

>  <URL> (30)
http://selleckchem.com/products/BTZ043.html

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>  <Mol_ID> (31)
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GDC-0879

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AR-00341677

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Raf

>  <Form> (31)
free base

>  <CAS> (31)
905281-76-7

>  <URL> (31)
http://selleckchem.com/products/GDC-0879.html

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>  <Mol_ID> (32)
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>  <Formula> (32)
C19H17NO3

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LY294002

>  <Synonyms> (32)
SF 1101, NSC 697286

>  <Target> (32)
Apoptosis related,Autophagy,Casein Kinase,DNA-PK,PI3K

>  <Form> (32)
free base

>  <CAS> (32)
154447-36-6

>  <URL> (32)
http://selleckchem.com/products/LY294002.html

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M  END
>  <Mol_ID> (33)
69

>  <Formula> (33)
C26H30N6O3

>  <MolWeight> (33)
474.5548

>  <Cat> (33)
S1107

>  <Name> (33)
Danusertib (PHA-739358)

>  <Synonyms> (33)
N/A

>  <Target> (33)
Apoptosis related,Aurora Kinase,Autophagy,Bcr-Abl,c-RET,FGFR,Trk receptor

>  <Form> (33)
free base

>  <CAS> (33)
827318-97-8

>  <URL> (33)
http://selleckchem.com/products/PHA-739358(Danusertib).html

$$$$
LY315920.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (34)
71

>  <Formula> (34)
C21H20N2O5

>  <MolWeight> (34)
380.3939

>  <Cat> (34)
S1110

>  <Name> (34)
Varespladib (LY315920)

>  <Synonyms> (34)
N/A

>  <Target> (34)
Phospholipase (e.g. PLA)

>  <Form> (34)
free base

>  <CAS> (34)
172732-68-2

>  <URL> (34)
http://selleckchem.com/products/LY315920(Varespladib).html

$$$$
untitled.cdx
csChFnd80/03192414582D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (35)
73

>  <Formula> (35)
C19H13F2N7

>  <MolWeight> (35)
377.3502264

>  <Cat> (35)
S1114

>  <Name> (35)
JNJ-38877605

>  <Synonyms> (35)
N/A

>  <Target> (35)
c-Met

>  <Form> (35)
free base

>  <CAS> (35)
943540-75-8

>  <URL> (35)
http://selleckchem.com/products/JNJ-38877605.html

$$$$
726169-73-9.cdx
csChFnd80/03192414582D

 30 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (36)
76

>  <Formula> (36)
C23H20N6O

>  <MolWeight> (36)
396.4445

>  <Cat> (36)
S1122

>  <Name> (36)
Mocetinostat (MGCD0103)

>  <Synonyms> (36)
MG0103

>  <Target> (36)
Apoptosis related,Autophagy,HDAC

>  <Form> (36)
free base

>  <CAS> (36)
726169-73-9

>  <URL> (36)
http://selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
ino-1001.cdx
csChFnd80/03192414582D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (37)
78

>  <Formula> (37)
C7H8N2O

>  <MolWeight> (37)
136.15122

>  <Cat> (37)
S1132

>  <Name> (37)
3-Aminobenzamide

>  <Synonyms> (37)
3-ABA , 3-amino Benzamide, 3-AB

>  <Target> (37)
Apoptosis related,PARP

>  <Form> (37)
free base

>  <CAS> (37)
3544-24-9

>  <URL> (37)
https://www.selleckchem.com/products/3-aminobenzamide.html

$$$$
AT9283.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (38)
81

>  <Formula> (38)
C19H23N7O2

>  <MolWeight> (38)
381.43162

>  <Cat> (38)
S1134

>  <Name> (38)
AT9283

>  <Synonyms> (38)
N/A

>  <Target> (38)
Aurora Kinase,Bcr-Abl,JAK

>  <Form> (38)
free base

>  <CAS> (38)
896466-04-9

>  <URL> (38)
http://selleckchem.com/products/AT9283.html

$$$$

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>  <Mol_ID> (39)
84

>  <Formula> (39)
C22H24FN5O4

>  <MolWeight> (39)
441.4554632

>  <Cat> (39)
S1138

>  <Name> (39)
Brivanib Alaninate (BMS-582664)

>  <Synonyms> (39)
N/A

>  <Target> (39)
FGFR,VEGFR

>  <Form> (39)
Alaninate

>  <CAS> (39)
649735-63-7

>  <URL> (39)
http://selleckchem.com/products/Brivanib-alaninate.html

$$$$
untitled.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (40)
88

>  <Formula> (40)
C17H24N4O2S2

>  <MolWeight> (40)
380.52806

>  <Cat> (40)
S1145

>  <Name> (40)
SNS-032 (BMS-387032)

>  <Synonyms> (40)
N/A

>  <Target> (40)
Apoptosis related,CDK

>  <Form> (40)
free base

>  <CAS> (40)
345627-80-7

>  <URL> (40)
http://selleckchem.com/products/SNS-032.html

$$$$
untitled.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (41)
92

>  <Formula> (41)
C17H14ClF2N3O3S

>  <MolWeight> (41)
413.8261664

>  <Cat> (41)
S1152

>  <Name> (41)
PLX-4720

>  <Synonyms> (41)
N/A

>  <Target> (41)
Raf

>  <Form> (41)
free base

>  <CAS> (41)
918505-84-7

>  <URL> (41)
http://selleckchem.com/products/PLX-4720.html

$$$$
untitled.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (42)
93

>  <Formula> (42)
C19H26N6O

>  <MolWeight> (42)
354.44934

>  <Cat> (42)
S1153

>  <Name> (42)
Roscovitine (CYC202)

>  <Synonyms> (42)
Seliciclib, R-roscovitine

>  <Target> (42)
CDK

>  <Form> (42)
free base

>  <CAS> (42)
186692-46-6

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

$$$$
S31-201.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (43)
94

>  <Formula> (43)
C16H15NO7S

>  <MolWeight> (43)
365.3578

>  <Cat> (43)
S1155

>  <Name> (43)
S3I-201

>  <Synonyms> (43)
NSC 74859

>  <Target> (43)
STAT

>  <Form> (43)
free base

>  <CAS> (43)
501919-59-1

>  <URL> (43)
http://selleckchem.com/products/S31-201.html

$$$$
abt-751.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (44)
96

>  <Formula> (44)
C18H17N3O4S

>  <MolWeight> (44)
371.41028

>  <Cat> (44)
S1165

>  <Name> (44)
ABT-751 (E7010)

>  <Synonyms> (44)
N/A

>  <Target> (44)
Microtubule Associated

>  <Form> (44)
free base

>  <CAS> (44)
141430-65-1

>  <URL> (44)
http://selleckchem.com/products/ABT-751.html

$$$$
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csChFnd80/03192414582D

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M  END
>  <Mol_ID> (45)
97

>  <Formula> (45)
C27H27N5O3

>  <MolWeight> (45)
469.53498

>  <Cat> (45)
S1167

>  <Name> (45)
CP-724714

>  <Synonyms> (45)
N/A

>  <Target> (45)
EGFR,HER2

>  <Form> (45)
free base

>  <CAS> (45)
537705-08-1

>  <URL> (45)
http://selleckchem.com/products/CP-724714.html

$$$$
TGX-221.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (46)
98

>  <Formula> (46)
C21H24N4O2

>  <MolWeight> (46)
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>  <Cat> (46)
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>  <Name> (46)
TGX-221

>  <Synonyms> (46)
N/A

>  <Target> (46)
PI3K

>  <Form> (46)
free base

>  <CAS> (46)
663619-89-4

>  <URL> (46)
http://selleckchem.com/products/TGX-221.html

$$$$
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csChFnd80/03192414582D

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>  <Name> (47)
WZ3146

>  <Synonyms> (47)
N/A

>  <Target> (47)
EGFR

>  <Form> (47)
free base

>  <CAS> (47)
1214265-56-1

>  <URL> (47)
http://selleckchem.com/products/WZ3146.html

$$$$
cyc116.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (48)
100

>  <Formula> (48)
C18H20N6OS

>  <MolWeight> (48)
368.456

>  <Cat> (48)
S1171

>  <Name> (48)
CYC116

>  <Synonyms> (48)
N/A

>  <Target> (48)
Aurora Kinase,VEGFR

>  <Form> (48)
free base

>  <CAS> (48)
693228-63-6

>  <URL> (48)
http://selleckchem.com/products/CYC116.html

$$$$
untitled.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (49)
101

>  <Formula> (49)
C21H20N4

>  <MolWeight> (49)
328.4103

>  <Cat> (49)
S1172

>  <Name> (49)
Serdemetan (JNJ-26854165)

>  <Synonyms> (49)
N/A

>  <Target> (49)
E3 Ligase ,p53

>  <Form> (49)
free base

>  <CAS> (49)
881202-45-5

>  <URL> (49)
http://selleckchem.com/products/JNJ-26854165.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (50)
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>  <Formula> (50)
C25H27ClN6O3

>  <MolWeight> (50)
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>  <Cat> (50)
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>  <Name> (50)
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>  <Synonyms> (50)
N/A

>  <Target> (50)
EGFR

>  <Form> (50)
free base

>  <CAS> (50)
1213269-23-8

>  <URL> (50)
http://selleckchem.com/products/WZ4002.html

$$$$
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M  END
>  <Mol_ID> (51)
103

>  <Formula> (51)
C14H15ClN6O

>  <MolWeight> (51)
318.7615

>  <Cat> (51)
S1175

>  <Name> (51)
BIIB021

>  <Synonyms> (51)
CNF2024

>  <Target> (51)
HSP (HSP90)

>  <Form> (51)
free base

>  <CAS> (51)
848695-25-0

>  <URL> (51)
http://selleckchem.com/products/BIIB021.html

$$$$
NPI2358.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (52)
104

>  <Formula> (52)
C19H20N4O2

>  <MolWeight> (52)
336.3877

>  <Cat> (52)
S1176

>  <Name> (52)
Plinabulin (NPI-2358)

>  <Synonyms> (52)
N/A

>  <Target> (52)
Microtubule Associated,VDA

>  <Form> (52)
free base

>  <CAS> (52)
714272-27-2

>  <URL> (52)
http://selleckchem.com/products/NPI-2358.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (53)
105

>  <Formula> (53)
C16H13NO3

>  <MolWeight> (53)
267.27932

>  <Cat> (53)
S1177

>  <Name> (53)
PD98059

>  <Synonyms> (53)
N/A

>  <Target> (53)
AhR,MEK

>  <Form> (53)
free base

>  <CAS> (53)
167869-21-8

>  <URL> (53)
http://selleckchem.com/products/PD-98059.html

$$$$
XAV-939.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (54)
108

>  <Formula> (54)
C14H11F3N2OS

>  <MolWeight> (54)
312.3101496

>  <Cat> (54)
S1180

>  <Name> (54)
XAV-939

>  <Synonyms> (54)
NVP-XAV939

>  <Target> (54)
PARP,Wnt/beta-catenin

>  <Form> (54)
free base

>  <CAS> (54)
284028-89-3

>  <URL> (54)
http://selleckchem.com/products/XAV-939.html

$$$$
ENMD-2076.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (55)
109

>  <Formula> (55)
C21H25N7

>  <MolWeight> (55)
375.4701

>  <Cat> (55)
S1181

>  <Name> (55)
ENMD-2076

>  <Synonyms> (55)
N/A

>  <Target> (55)
Apoptosis related,Aurora Kinase,CSF-1R,FGFR,FLT3,PDGFR,Src,VEGFR

>  <Form> (55)
Tartaric Acid

>  <CAS> (55)
934353-76-1

>  <URL> (55)
http://selleckchem.com/products/enmd-2076.html

$$$$
BIBR1532.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (56)
112

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BIBR 1532

>  <Synonyms> (56)
N/A

>  <Target> (56)
Apoptosis related,Telomerase

>  <Form> (56)
free base

>  <CAS> (56)
321674-73-1

>  <URL> (56)
http://selleckchem.com/products/BIBR1532.html

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KU-0063794.cdx
csChFnd80/03192414582D

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134

>  <Formula> (57)
C25H31N5O4

>  <MolWeight> (57)
465.54474

>  <Cat> (57)
S1226

>  <Name> (57)
KU-0063794

>  <Synonyms> (57)
N/A

>  <Target> (57)
mTOR

>  <Form> (57)
free base

>  <CAS> (57)
938440-64-3

>  <URL> (57)
http://selleckchem.com/products/KU-0063794.html

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csChFnd80/03192414582D

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>  <Mol_ID> (58)
142

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C23H21N5O3S

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>  <Name> (58)
Amuvatinib (MP-470)

>  <Synonyms> (58)
HPK 56

>  <Target> (58)
Apoptosis related,c-Kit,c-Met,c-RET,FLT3,PDGFR,RAD51

>  <Form> (58)
free base

>  <CAS> (58)
850879-09-3

>  <URL> (58)
http://selleckchem.com/products/MP-470.html

$$$$
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>  <Mol_ID> (59)
144

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>  <Cat> (59)
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>  <Name> (59)
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>  <Synonyms> (59)
N/A

>  <Target> (59)
Aurora Kinase,CDK

>  <Form> (59)
free base

>  <CAS> (59)
443797-96-4

>  <URL> (59)
http://selleckchem.com/products/JNJ-7706621.html

$$$$
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151

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EUK 134

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Beta Amyloid

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Complex

>  <CAS> (60)
81065-76-1

>  <URL> (60)
http://selleckchem.com/products/euk-134.html

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C24H29N7O5

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>  <Synonyms> (61)
N/A

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mTOR

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free base

>  <CAS> (61)
1062169-56-5

>  <URL> (61)
http://selleckchem.com/products/WYE-354.html

$$$$
Epothilone A.cdx
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>  <Synonyms> (62)
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>  <Target> (62)
Microtubule Associated

>  <Form> (62)
free base

>  <CAS> (62)
152044-53-6

>  <URL> (62)
http://selleckchem.com/products/Epothilone-A.html

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1.cdx
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>  <Mol_ID> (63)
205

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BACE

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free base

>  <CAS> (63)
1262036-50-9

>  <URL> (63)
http://selleckchem.com/products/LY-2886721.html

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Alizarin

>  <Synonyms> (64)
Anthraquinonic

>  <Target> (64)
P450 (e.g. CYP17)

>  <Form> (64)
free base

>  <CAS> (64)
72-48-0

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

$$$$
Ginkgolide B.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (65)
222

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C20H24O10

>  <MolWeight> (65)
424.39856

>  <Cat> (65)
S1343

>  <Name> (65)
Ginkgolide B

>  <Synonyms> (65)
BN52021

>  <Target> (65)
PAFR

>  <Form> (65)
free base

>  <CAS> (65)
15291-77-7

>  <URL> (65)
http://selleckchem.com/products/Ginkgolide-B.html

$$$$
TG100-115.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (66)
224

>  <Formula> (66)
C18H14N6O2

>  <MolWeight> (66)
346.34276

>  <Cat> (66)
S1352

>  <Name> (66)
TG100-115

>  <Synonyms> (66)
N/A

>  <Target> (66)
PI3K

>  <Form> (66)
free base

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

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

$$$$
ON-01910.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (67)
229

>  <Formula> (67)
C21H24NNaO8S

>  <MolWeight> (67)
473.47193

>  <Cat> (67)
S1362

>  <Name> (67)
Rigosertib (ON-01910)

>  <Synonyms> (67)
N/A

>  <Target> (67)
Akt,Apoptosis related,PI3K,PLK

>  <Form> (67)
Sodium Salt

>  <CAS> (67)
1225497-78-8

>  <URL> (67)
http://selleckchem.com/products/ON-01910.html

$$$$
KI8751.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (68)
230

>  <Formula> (68)
C24H18F3N3O4

>  <MolWeight> (68)
469.4126296

>  <Cat> (68)
S1363

>  <Name> (68)
Ki8751

>  <Synonyms> (68)
N/A

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

>  <Form> (68)
free base

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

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

$$$$
BMS707035.cdx
csChFnd80/03192414582D

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BMS-707035

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N/A

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Integrase

>  <Form> (69)
free base

>  <CAS> (69)
729607-74-3

>  <URL> (69)
http://selleckchem.com/products/BMS-707035.html

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S1130.cdx
csChFnd80/03192414582D

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252

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C20H19BrN4O3

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>  <Name> (70)
Sepantronium Bromide

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YM155

>  <Target> (70)
Autophagy,IAP,Survivin

>  <Form> (70)
Bromide

>  <CAS> (70)
781661-94-7

>  <URL> (70)
http://selleckchem.com/products/YM155.html

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Droxinostat.cdx
csChFnd80/03192414582D

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261

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C11H14ClNO3

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243.68676

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Droxinostat

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NS 41080

>  <Target> (71)
HDAC

>  <Form> (71)
free base

>  <CAS> (71)
99873-43-5

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

$$$$
A 922500.cdx
csChFnd80/03192414582D

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265

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C26H24N2O4

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>  <Name> (72)
A922500

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DGAT-1 Inhibitor 4a

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Acyltransferase,Transferase

>  <Form> (72)
free base

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

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

$$$$
untitled.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (73)
280

>  <Formula> (73)
C19H16N6O4S

>  <MolWeight> (73)
424.43314

>  <Cat> (73)
S1456

>  <Name> (73)
Zibotentan (ZD4054)

>  <Synonyms> (73)
N/A

>  <Target> (73)
Endothelin Receptor

>  <Form> (73)
free base

>  <CAS> (73)
186497-07-4

>  <URL> (73)
http://selleckchem.com/products/Zibotentan(ZD4054).html

$$$$
Thiazovivin.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (74)
281

>  <Formula> (74)
C15H13N5OS

>  <MolWeight> (74)
311.36162

>  <Cat> (74)
S1459

>  <Name> (74)
Thiazovivin

>  <Synonyms> (74)
N/A

>  <Target> (74)
ROCK

>  <Form> (74)
free base

>  <CAS> (74)
1226056-71-8

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

$$$$
sp600125.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (75)
282

>  <Formula> (75)
C14H8N2O

>  <MolWeight> (75)
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>  <Cat> (75)
S1460

>  <Name> (75)
SP600125

>  <Synonyms> (75)
Nsc75890

>  <Target> (75)
Apoptosis related,Aurora Kinase,Autophagy,FLT3,JNK,Serine/threonin kinase,Trk receptor

>  <Form> (75)
free base

>  <CAS> (75)
129-56-6

>  <URL> (75)
http://selleckchem.com/products/SP600125.html

$$$$
Cyclamic acid.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (76)
288

>  <Formula> (76)
C6H13NO3S

>  <MolWeight> (76)
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>  <Cat> (76)
S4015

>  <Name> (76)
Cyclamic  acid

>  <Synonyms> (76)
NSC 220327

>  <Target> (76)
Others

>  <Form> (76)
free base

>  <CAS> (76)
100-88-9

>  <URL> (76)
http://selleckchem.com/products/cyclamic-acid.html

$$$$
TSU-68 (SU6668).cdx
csChFnd80/03192414582D

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>  <Mol_ID> (77)
289

>  <Formula> (77)
C18H18N2O3

>  <MolWeight> (77)
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S1470

>  <Name> (77)
Orantinib (SU6668)

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TSU-68

>  <Target> (77)
PDGFR

>  <Form> (77)
free base

>  <CAS> (77)
252916-29-3

>  <URL> (77)
http://selleckchem.com/products/TSU-68(SU6668).html

$$$$
GSK429286A.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (78)
291

>  <Formula> (78)
C21H16F4N4O2

>  <MolWeight> (78)
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>  <Name> (78)
GSK429286A

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RHO-15

>  <Target> (78)
ROCK

>  <Form> (78)
free base

>  <CAS> (78)
864082-47-3

>  <URL> (78)
http://selleckchem.com/products/GSK429286A.html

$$$$
AS-703026.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (84)
312

>  <Formula> (84)
C20H30N4O2

>  <MolWeight> (84)
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>  <Cat> (84)
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>  <Name> (84)
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>  <Synonyms> (84)
N/A

>  <Target> (84)
Apoptosis related,HDAC

>  <Form> (84)
free base

>  <CAS> (84)
929016-96-6

>  <URL> (84)
http://selleckchem.com/products/SB939.html

$$$$
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csChFnd80/03192414582D

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>  <Mol_ID> (85)
313

>  <Formula> (85)
C24H22O6

>  <MolWeight> (85)
406.42788

>  <Cat> (85)
S2238

>  <Name> (85)
Palomid 529 (P529)

>  <Synonyms> (85)
SG 00529

>  <Target> (85)
mTOR

>  <Form> (85)
free base

>  <CAS> (85)
914913-88-5

>  <URL> (85)
http://selleckchem.com/products/Palomid-529-P529.html

$$$$
AT7519.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (86)
315

>  <Formula> (86)
C16H17Cl2N5O2

>  <MolWeight> (86)
382.24448

>  <Cat> (86)
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>  <Name> (86)
AT7519

>  <Synonyms> (86)
N/A

>  <Target> (86)
Apoptosis related,CDK,GSK-3

>  <Form> (86)
Free Base

>  <CAS> (86)
844442-38-2

>  <URL> (86)
http://selleckchem.com/products/AT7519.html

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>  <Mol_ID> (87)
319

>  <Formula> (87)
C18H17FN4O

>  <MolWeight> (87)
324.3521832

>  <Cat> (87)
S2197

>  <Name> (87)
A-966492

>  <Synonyms> (87)
N/A

>  <Target> (87)
PARP

>  <Form> (87)
free base

>  <CAS> (87)
934162-61-5

>  <URL> (87)
http://selleckchem.com/products/A-966492.html

$$$$
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csChFnd80/03192414582D

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N/A

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MEK

>  <Form> (88)
free base

>  <CAS> (88)
1094614-84-2

>  <URL> (88)
http://selleckchem.com/products/BIX-02188.html

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>  <Target> (89)
ERK,MEK

>  <Form> (89)
free base

>  <CAS> (89)
1094614-85-3

>  <URL> (89)
http://selleckchem.com/products/BIX-02189.html

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N/A

>  <Target> (90)
Chk

>  <Form> (90)
free base

>  <CAS> (90)
860352-01-8

>  <URL> (90)
http://selleckchem.com/products/AZD7762.html

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N/A

>  <Target> (91)
Apoptosis related,FLT3,Syk

>  <Form> (91)
free base

>  <CAS> (91)
841290-80-0

>  <URL> (91)
http://selleckchem.com/products/R406(free-base).html

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328

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>  <Target> (92)
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>  <Form> (92)
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>  <URL> (92)
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>  <Target> (93)
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>  <CAS> (93)
1009298-09-2

>  <URL> (93)
http://selleckchem.com/products/AZD8055.html

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>  <Target> (94)
Sirtuin

>  <Form> (94)
free base

>  <CAS> (94)
49843-98-3

>  <URL> (94)
http://selleckchem.com/products/EX-527.html

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N/A

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VEGFR

>  <Form> (95)
free base

>  <CAS> (95)
286370-15-8

>  <URL> (95)
http://selleckchem.com/products/KRN-633.html

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Akt,S6 Kinase

>  <Form> (96)
free base

>  <CAS> (96)
857531-00-1

>  <URL> (96)
http://selleckchem.com/products/AT7867.html

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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (97)
347

>  <Formula> (97)
C22H33ClN6

>  <MolWeight> (97)
416.99062

>  <Cat> (97)
S1572

>  <Name> (97)
BS-181 HCl

>  <Synonyms> (97)
N/A

>  <Target> (97)
CDK

>  <Form> (97)
Hydrochloride

>  <CAS> (97)
1397219-81-6

>  <URL> (97)
http://selleckchem.com/products/BS-181.html

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/03192414582D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3499    5.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9251    6.4176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7282    2.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1282    2.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8282    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1282    4.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7282    4.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2233    3.4976    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   16.9209    2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9209    4.7058    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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 14  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 18 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 18  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (98)
350

>  <Formula> (98)
C26H21N3O2S

>  <MolWeight> (98)
439.52884

>  <Cat> (98)
S1577

>  <Name> (98)
Tie2 kinase inhibitor

>  <Synonyms> (98)
N/A

>  <Target> (98)
Tie-2

>  <Form> (98)
free base

>  <CAS> (98)
948557-43-5

>  <URL> (98)
http://selleckchem.com/products/Tie2-kinase-inhibitor.html

$$$$
Semagacestat.cdx
csChFnd80/03192414582D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9791    1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9791    0.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2404    2.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5520    3.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6791    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2791    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4062    3.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7177    2.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3312    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7676    5.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3832    6.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5103    5.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218    3.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0024    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
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 12  1  0  0  0  0
 14 20  1  0  0  0  0
 19 10  1  1  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
  2 25  1  6  0  0  0
  8 26  1  6  0  0  0
M  END
>  <Mol_ID> (99)
354

>  <Formula> (99)
C19H27N3O4

>  <MolWeight> (99)
361.43538

>  <Cat> (99)
S1594

>  <Name> (99)
Semagacestat (LY450139)

>  <Synonyms> (99)
N/A

>  <Target> (99)
Beta Amyloid,Notch,Secretase

>  <Form> (99)
free base

>  <CAS> (99)
425386-60-3

>  <URL> (99)
http://selleckchem.com/products/Semagacestat(LY450139).html

$$$$
PF 3716556.cdx
csChFnd80/03192414582D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4038    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2536    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975    3.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0155    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (100)
489

>  <Formula> (100)
C22H26N4O3

>  <MolWeight> (100)
394.46684

>  <Cat> (100)
S2222

>  <Name> (100)
PF-3716556

>  <Synonyms> (100)
N/A

>  <Target> (100)
ATPase,Proton Pump

>  <Form> (100)
Free Base

>  <CAS> (100)
928774-43-0

>  <URL> (100)
http://selleckchem.com/products/PF-3716556.html

$$$$
Sclareolide.cdx
csChFnd80/03192414582D

 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> (101)
497

>  <Formula> (101)
C16H26O2

>  <MolWeight> (101)
250.37644

>  <Cat> (101)
S2355

>  <Name> (101)
Sclareolide

>  <Synonyms> (101)
Norambreinolide

>  <Target> (101)
Others

>  <Form> (101)
free base

>  <CAS> (101)
564-20-5

>  <URL> (101)
http://selleckchem.com/products/Sclareolide(Norambreinolide).html

$$$$
Shikimic acid.cdx
csChFnd80/03192414582D

 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> (102)
498

>  <Formula> (102)
C7H10O5

>  <MolWeight> (102)
174.1513

>  <Cat> (102)
S2356

>  <Name> (102)
Shikimic Acid

>  <Synonyms> (102)
Shikimate

>  <Target> (102)
Others

>  <Form> (102)
free base

>  <CAS> (102)
138-59-0

>  <URL> (102)
http://selleckchem.com/products/Shikimic-acid(Shikimate).html

$$$$
Tangeretin.cdx
csChFnd80/03192414582D

 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> (103)
503

>  <Formula> (103)
C20H20O7

>  <MolWeight> (103)
372.3686

>  <Cat> (103)
S2363

>  <Name> (103)
Tangeretin

>  <Synonyms> (103)
Tangeritin

>  <Target> (103)
Antioxidant

>  <Form> (103)
free base

>  <CAS> (103)
481-53-8

>  <URL> (103)
http://selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Vanillylacetone.cdx
csChFnd80/03192414582D

 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> (104)
508

>  <Formula> (104)
C11H14O3

>  <MolWeight> (104)
194.22706

>  <Cat> (104)
S2371

>  <Name> (104)
Vanillylacetone

>  <Synonyms> (104)
NSC 15335

>  <Target> (104)
NF-¦ÊB

>  <Form> (104)
free base

>  <CAS> (104)
122-48-5

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

$$$$
Xanthone.cdx
csChFnd80/03192414582D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
>  <Mol_ID> (105)
509

>  <Formula> (105)
C13H8O2

>  <MolWeight> (105)
196.20142

>  <Cat> (105)
S2372

>  <Name> (105)
Xanthone

>  <Synonyms> (105)
Genicide

>  <Target> (105)
ADC Cytotoxin

>  <Form> (105)
free base

>  <CAS> (105)
90-47-1

>  <URL> (105)
http://selleckchem.com/products/Xanthone(Genicide).html

$$$$
Biochanin A.cdx
csChFnd80/03192414582D

 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> (106)
514

>  <Formula> (106)
C16H12O5

>  <MolWeight> (106)
284.26348

>  <Cat> (106)
S2377

>  <Name> (106)
Biochanin A

>  <Synonyms> (106)
4-Methylgenistein

>  <Target> (106)
FAAH

>  <Form> (106)
free base

>  <CAS> (106)
491-80-5

>  <URL> (106)
http://selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Hordenine.cdx
csChFnd80/03192414582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (107)
521

>  <Formula> (107)
C10H15NO

>  <MolWeight> (107)
165.2322

>  <Cat> (107)
S2385

>  <Name> (107)
Hordenine

>  <Synonyms> (107)
N/A

>  <Target> (107)
Antibiotics,Bacterial

>  <Form> (107)
free base

>  <CAS> (107)
539-15-1

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

$$$$
PHA-848125.cdx
csChFnd80/03192414582D

 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
    7.2636   11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.3040    9.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6691    9.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0303   11.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301   12.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215   11.8793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4956    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
    1.2124    1.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4956    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
   10.6559    7.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
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  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12  4  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
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M  END
>  <Mol_ID> (108)
540

>  <Formula> (108)
C25H32N8O

>  <MolWeight> (108)
460.57458

>  <Cat> (108)
S2751

>  <Name> (108)
Milciclib (PHA-848125)

>  <Synonyms> (108)
N/A

>  <Target> (108)
Autophagy,CDK

>  <Form> (108)
free base

>  <CAS> (108)
802539-81-7

>  <URL> (108)
http://selleckchem.com/products/pha-848125.html

$$$$
AT13387.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (109)
543

>  <Formula> (109)
C24H31N3O3

>  <MolWeight> (109)
409.52124

>  <Cat> (109)
S1163

>  <Name> (109)
Onalespib (AT13387)

>  <Synonyms> (109)
N/A

>  <Target> (109)
HSP (HSP90)

>  <Form> (109)
free base

>  <CAS> (109)
912999-49-6

>  <URL> (109)
http://selleckchem.com/products/at13387.html

$$$$
CHIR-98014.cdx
csChFnd80/03192414582D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (110)
545

>  <Formula> (110)
C20H17Cl2N9O2

>  <MolWeight> (110)
486.31408

>  <Cat> (110)
S2745

>  <Name> (110)
CHIR-98014

>  <Synonyms> (110)
CT98014

>  <Target> (110)
GSK-3

>  <Form> (110)
free base

>  <CAS> (110)
252935-94-7

>  <URL> (110)
http://selleckchem.com/products/chir-98014.html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/03192414582D

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>  <Mol_ID> (111)
546

>  <Formula> (111)
C20H20N4O3

>  <MolWeight> (111)
364.3978

>  <Cat> (111)
S1159

>  <Name> (111)
Ganetespib (STA-9090)

>  <Synonyms> (111)
N/A

>  <Target> (111)
Apoptosis related,HSP (HSP90)

>  <Form> (111)
free base

>  <CAS> (111)
888216-25-9

>  <URL> (111)
http://selleckchem.com/products/ganetespib-sta-9090.html

$$$$
GW788388(1).cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (112)
547

>  <Formula> (112)
C25H23N5O2

>  <MolWeight> (112)
425.48242

>  <Cat> (112)
S2750

>  <Name> (112)
GW788388

>  <Synonyms> (112)
N/A

>  <Target> (112)
TGF-beta/Smad

>  <Form> (112)
free base

>  <CAS> (112)
452342-67-5

>  <URL> (112)
http://selleckchem.com/products/gw788388.html

$$$$
MK-8245.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (113)
549

>  <Formula> (113)
C17H16BrFN6O4

>  <MolWeight> (113)
467.2491432

>  <Cat> (113)
S1158

>  <Name> (113)
MK-8245

>  <Synonyms> (113)
N/A

>  <Target> (113)
SCD

>  <Form> (113)
free base

>  <CAS> (113)
1030612-90-8

>  <URL> (113)
http://selleckchem.com/products/mk-8245.html

$$$$
YM201636.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (114)
552

>  <Formula> (114)
C25H21N7O3

>  <MolWeight> (114)
467.47934

>  <Cat> (114)
S1219

>  <Name> (114)
YM201636

>  <Synonyms> (114)
N/A

>  <Target> (114)
Autophagy,PI3K,PIKfyve

>  <Form> (114)
free base

>  <CAS> (114)
371942-69-7

>  <URL> (114)
http://selleckchem.com/products/ym201636.html

$$$$
3-Methyladenine.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (115)
557

>  <Formula> (115)
C6H7N5

>  <MolWeight> (115)
149.15328

>  <Cat> (115)
S2767

>  <Name> (115)
3-Methyladenine (3-MA)

>  <Synonyms> (115)
NSC 66389

>  <Target> (115)
Autophagy,Mitophagy,PI3K

>  <Form> (115)
free base

>  <CAS> (115)
5142-23-4

>  <URL> (115)
http://selleckchem.com/products/3-methyladenine.html

$$$$
ARQ-197.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (116)
558

>  <Formula> (116)
C23H19N3O2

>  <MolWeight> (116)
369.41586

>  <Cat> (116)
S2753

>  <Name> (116)
Tivantinib (ARQ 197)

>  <Synonyms> (116)
N/A

>  <Target> (116)
Apoptosis related,c-Met

>  <Form> (116)
free base

>  <CAS> (116)
905854-02-6

>  <URL> (116)
http://selleckchem.com/products/arq-197.html

$$$$
BX-912.cdx
csChFnd80/03192414582D

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560

>  <Formula> (117)
C20H23BrN8O

>  <MolWeight> (117)
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BX-912

>  <Synonyms> (117)
N/A

>  <Target> (117)
PDK

>  <Form> (117)
free base

>  <CAS> (117)
702674-56-4

>  <URL> (117)
http://selleckchem.com/products/bx-912.html

$$$$
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csChFnd80/03192414582D

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>  <Mol_ID> (118)
561

>  <Formula> (118)
C21H28BN3O5

>  <MolWeight> (118)
413.27512

>  <Cat> (118)
S1157

>  <Name> (118)
Delanzomib (CEP-18770)

>  <Synonyms> (118)
N/A

>  <Target> (118)
Proteasome

>  <Form> (118)
free base

>  <CAS> (118)
847499-27-8

>  <URL> (118)
http://selleckchem.com/products/cep-18770.html

$$$$
NVP-BVU972.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (119)
562

>  <Formula> (119)
C20H16N6

>  <MolWeight> (119)
340.38124

>  <Cat> (119)
S2761

>  <Name> (119)
NVP-BVU972

>  <Synonyms> (119)
N/A

>  <Target> (119)
c-Met

>  <Form> (119)
free base

>  <CAS> (119)
1185763-69-2

>  <URL> (119)
http://selleckchem.com/products/nvp-bvu972.html

$$$$
PCI-34051.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (120)
563

>  <Formula> (120)
C17H16N2O3

>  <MolWeight> (120)
296.32054

>  <Cat> (120)
S2012

>  <Name> (120)
PCI-34051

>  <Synonyms> (120)
N/A

>  <Target> (120)
Apoptosis related,HDAC

>  <Form> (120)
free base

>  <CAS> (120)
950762-95-5

>  <URL> (120)
http://selleckchem.com/products/pci-34051.html

$$$$
RG108.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (121)
565

>  <Formula> (121)
C19H14N2O4

>  <MolWeight> (121)
334.32546

>  <Cat> (121)
S2821

>  <Name> (121)
RG108

>  <Synonyms> (121)
N-Phthalyl-L-tryptophan

>  <Target> (121)
DNA Methyltransferase

>  <Form> (121)
free base

>  <CAS> (121)
48208-26-0

>  <URL> (121)
http://selleckchem.com/products/rg108.html

$$$$
SB705498.cdx
csChFnd80/03192414582D

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694433-59-5

>  <URL> (124)
http://selleckchem.com/products/sb-505124.html

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>  <URL> (125)
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M  END
>  <Mol_ID> (126)
575

>  <Formula> (126)
C14H11N3O3S

>  <MolWeight> (126)
301.32044

>  <Cat> (126)
S2775

>  <Name> (126)
Nocodazole (R17934)

>  <Synonyms> (126)
Oncodazole, NSC238159

>  <Target> (126)
Apoptosis related,Autophagy,Bcr-Abl,CRISPR/Cas9,Microtubule Associated

>  <Form> (126)
free base

>  <CAS> (126)
31430-18-9

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

$$$$
PF-5274857.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (127)
577

>  <Formula> (127)
C20H25ClN4O3S

>  <MolWeight> (127)
436.9555

>  <Cat> (127)
S2777

>  <Name> (127)
PF-5274857

>  <Synonyms> (127)
N/A

>  <Target> (127)
Hedgehog/Smoothened

>  <Form> (127)
free base

>  <CAS> (127)
1373615-35-0

>  <URL> (127)
http://selleckchem.com/products/pf-5274857.html

$$$$
GW842166x.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (128)
578

>  <Formula> (128)
C18H17Cl2F3N4O2

>  <MolWeight> (128)
449.2543896

>  <Cat> (128)
S2778

>  <Name> (128)
GW842166X

>  <Synonyms> (128)
N/A

>  <Target> (128)
Cannabinoid Receptor

>  <Form> (128)
free base

>  <CAS> (128)
666260-75-9

>  <URL> (128)
http://selleckchem.com/products/gw-842166x.html

$$$$
M344.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (129)
579

>  <Formula> (129)
C16H25N3O3

>  <MolWeight> (129)
307.388

>  <Cat> (129)
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>  <Name> (129)
M344

>  <Synonyms> (129)
N/A

>  <Target> (129)
HDAC

>  <Form> (129)
free base

>  <CAS> (129)
251456-60-7

>  <URL> (129)
http://selleckchem.com/products/m344.html

$$$$
RITA (NSC 652287).cdx
csChFnd80/03192414582D

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>  <Mol_ID> (130)
580

>  <Formula> (130)
C14H12O3S2

>  <MolWeight> (130)
292.37328

>  <Cat> (130)
S2781

>  <Name> (130)
RITA (NSC 652287)

>  <Synonyms> (130)
N/A

>  <Target> (130)
E3 Ligase ,p53

>  <Form> (130)
free base

>  <CAS> (130)
213261-59-7

>  <URL> (130)
http://selleckchem.com/products/rita-nsc-652287.html

$$$$
AZD2014.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (131)
581

>  <Formula> (131)
C25H30N6O3

>  <MolWeight> (131)
462.5441

>  <Cat> (131)
S2783

>  <Name> (131)
Vistusertib (AZD2014)

>  <Synonyms> (131)
N/A

>  <Target> (131)
Apoptosis related,Autophagy,mTOR

>  <Form> (131)
free base

>  <CAS> (131)
1009298-59-2

>  <URL> (131)
http://selleckchem.com/products/azd2014.html

$$$$
A-803467.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (132)
583

>  <Formula> (132)
C19H16ClNO4

>  <MolWeight> (132)
357.78764

>  <Cat> (132)
S2785

>  <Name> (132)
A-803467

>  <Synonyms> (132)
N/A

>  <Target> (132)
Sodium Channel

>  <Form> (132)
free base

>  <CAS> (132)
944261-79-4

>  <URL> (132)
http://selleckchem.com/products/a-803467.html

$$$$
PMSF.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (133)
594

>  <Formula> (133)
C7H7FO2S

>  <MolWeight> (133)
174.1926832

>  <Cat> (133)
S3025

>  <Name> (133)
PMSF

>  <Synonyms> (133)
Phenylmethylsulfonyl Fluoride, Benzylsulfonyl fluoride

>  <Target> (133)
Cysteine Protease,Serine Protease

>  <Form> (133)
free base

>  <CAS> (133)
329-98-6

>  <URL> (133)
http://selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

$$$$
Piceatannol.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (134)
595

>  <Formula> (134)
C14H12O4

>  <MolWeight> (134)
244.24268

>  <Cat> (134)
S3026

>  <Name> (134)
Piceatannol

>  <Synonyms> (134)
N/A

>  <Target> (134)
Arginase,Syk

>  <Form> (134)
free base

>  <CAS> (134)
10083-24-6

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

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (135)
596

>  <Formula> (135)
C25H22N6O2

>  <MolWeight> (135)
438.48118

>  <Cat> (135)
S2791

>  <Name> (135)
Sotrastaurin (AEB071)

>  <Synonyms> (135)
AEB071

>  <Target> (135)
PKC

>  <Form> (135)
free base

>  <CAS> (135)
425637-18-9

>  <URL> (135)
http://selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
VU 0357121.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (136)
597

>  <Formula> (136)
C17H17F2NO2

>  <MolWeight> (136)
305.3191864

>  <Cat> (136)
S2795

>  <Name> (136)
VU 0357121

>  <Synonyms> (136)
N/A

>  <Target> (136)
GluR

>  <Form> (136)
free base

>  <CAS> (136)
433967-28-3

>  <URL> (136)
http://selleckchem.com/products/vu-0357121.html

$$$$
Hydroxyecdysone.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (137)
599

>  <Formula> (137)
C27H44O7

>  <MolWeight> (137)
480.63406

>  <Cat> (137)
S2417

>  <Name> (137)
20-Hydroxyecdysone

>  <Synonyms> (137)
Ecdysterone, 20E, B-ecdysone, Commisterone, Crustecdysone

>  <Target> (137)
ADC Cytotoxin,Caspase

>  <Form> (137)
free base

>  <CAS> (137)
5289-74-7

>  <URL> (137)
http://selleckchem.com/products/20-hydroxyecdysone.html

$$$$
Bindarit.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (138)
602

>  <Formula> (138)
C19H20N2O3

>  <MolWeight> (138)
324.3737

>  <Cat> (138)
S3032

>  <Name> (138)
Bindarit (AF?2838)

>  <Synonyms> (138)
AF 2838

>  <Target> (138)
CCR,Immunology & Inflammation related

>  <Form> (138)
free base

>  <CAS> (138)
130641-38-2

>  <URL> (138)
http://selleckchem.com/products/bindarit.html

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (139)
603

>  <Formula> (139)
C26H32N2O

>  <MolWeight> (139)
388.54508

>  <Cat> (139)
S2803

>  <Name> (139)
Galeterone

>  <Synonyms> (139)
TOK-001

>  <Target> (139)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (139)
free base

>  <CAS> (139)
851983-85-2

>  <URL> (139)
http://selleckchem.com/products/galeterone-tok-001.html

$$$$
AZD4547.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (140)
606

>  <Formula> (140)
C26H33N5O3

>  <MolWeight> (140)
463.57192

>  <Cat> (140)
S2801

>  <Name> (140)
AZD4547

>  <Synonyms> (140)
ABSK 091

>  <Target> (140)
FGFR

>  <Form> (140)
free base

>  <CAS> (140)
1035270-39-3

>  <URL> (140)
http://selleckchem.com/products/azd4547.html

$$$$
GDC-0068.cdx
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Ipatasertib (GDC-0068)

>  <Synonyms> (141)
RG7440

>  <Target> (141)
Akt

>  <Form> (141)
free base

>  <CAS> (141)
1001264-89-6

>  <URL> (141)
http://selleckchem.com/products/gdc-0068.html

$$$$
Azomycin.cdx
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>  <Name> (142)
Azomycin

>  <Synonyms> (142)
2-Nitroimidazole

>  <Target> (142)
Others

>  <Form> (142)
free base

>  <CAS> (142)
527-73-1

>  <URL> (142)
http://selleckchem.com/products/Azomycin(2-Nitroimidazole).html

$$$$
Torin 2.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (143)
611

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C24H15F3N4O

>  <MolWeight> (143)
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>  <Name> (143)
Torin 2

>  <Synonyms> (143)
N/A

>  <Target> (143)
Apoptosis related,ATM/ATR,Autophagy,DNA-PK,mTOR

>  <Form> (143)
free base

>  <CAS> (143)
1223001-51-1

>  <URL> (143)
http://selleckchem.com/products/torin-2.html

$$$$
CEP33779.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (144)
614

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C24H26N6O2S

>  <MolWeight> (144)
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>  <Cat> (144)
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>  <Name> (144)
CEP-33779

>  <Synonyms> (144)
N/A

>  <Target> (144)
JAK

>  <Form> (144)
free base

>  <CAS> (144)
1257704-57-6

>  <URL> (144)
http://selleckchem.com/products/cep33779.html

$$$$
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 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (145)
615

>  <Formula> (145)
C15H15N3O2

>  <MolWeight> (145)
269.2985

>  <Cat> (145)
S2818

>  <Name> (145)
Tacedinaline (CI994)

>  <Synonyms> (145)
PD-123654, GOE-5549, Acetyldinaline

>  <Target> (145)
HDAC

>  <Form> (145)
free base

>  <CAS> (145)
112522-64-2

>  <URL> (145)
http://selleckchem.com/products/ci994-tacedinaline.html

$$$$
NVP-TAE226.cdx
csChFnd80/03192414582D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (146)
618

>  <Formula> (146)
C23H25ClN6O3

>  <MolWeight> (146)
468.936

>  <Cat> (146)
S2820

>  <Name> (146)
TAE226 (NVP-TAE226)

>  <Synonyms> (146)
N/A

>  <Target> (146)
Apoptosis related,FAK,Pyk2

>  <Form> (146)
free base

>  <CAS> (146)
761437-28-9

>  <URL> (146)
http://selleckchem.com/products/nvp-tae226.html

$$$$
Sesamin.cdx
csChFnd80/03192414582D

 28 33  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1691    5.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10  5  1  6  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (147)
620

>  <Formula> (147)
C20H18O6

>  <MolWeight> (147)
354.35332

>  <Cat> (147)
S2392

>  <Name> (147)
Sesamin

>  <Synonyms> (147)
Fagarol, Fsesamin

>  <Target> (147)
Others

>  <Form> (147)
free base

>  <CAS> (147)
607-80-7

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

$$$$
Naringenin.cdx
csChFnd80/03192414582D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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  7 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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 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> (148)
622

>  <Formula> (148)
C15H12O5

>  <MolWeight> (148)
272.25278

>  <Cat> (148)
S2394

>  <Name> (148)
Naringenin

>  <Synonyms> (148)
NSC 34875, S-Dihydrogenistein, NSC 11855, Salipurol

>  <Target> (148)
P450 (e.g. CYP17)

>  <Form> (148)
free base

>  <CAS> (148)
480-41-1

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

$$$$
AZD8330.cdx
csChFnd80/03192414582D

 25 26  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (149)
636

>  <Formula> (149)
C16H17FIN3O4

>  <MolWeight> (149)
461.2267532

>  <Cat> (149)
S2134

>  <Name> (149)
AZD8330

>  <Synonyms> (149)
ARRY704

>  <Target> (149)
MEK

>  <Form> (149)
free base

>  <CAS> (149)
869357-68-6

>  <URL> (149)
http://selleckchem.com/products/AZD8330(ARRY-424704).html

$$$$
BRL54443.cdx
csChFnd80/03192414582D

 17 19  0  0  0  0  0  0  0  0999 V2000
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GPR

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free base

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1032823-75-8

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Aurora Kinase,Bcr-Abl,FLT3

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free base

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1000669-72-6

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655

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C23H25ClFN7O

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S2179

>  <Name> (155)
Gandotinib (LY2784544)

>  <Synonyms> (155)
N/A

>  <Target> (155)
JAK

>  <Form> (155)
free base

>  <CAS> (155)
1229236-86-5

>  <URL> (155)
http://selleckchem.com/products/LY2784544.html

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csChFnd80/03192414582D

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>  <Mol_ID> (156)
665

>  <Formula> (156)
C23H25ClFN5O3

>  <MolWeight> (156)
473.9277032

>  <Cat> (156)
S2192

>  <Name> (156)
Sapitinib (AZD8931)

>  <Synonyms> (156)
N/A

>  <Target> (156)
EGFR,HER2

>  <Form> (156)
free base

>  <CAS> (156)
848942-61-0

>  <URL> (156)
http://selleckchem.com/products/AZD8931.html

$$$$
CYT997.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (157)
668

>  <Formula> (157)
C24H30N6O2

>  <MolWeight> (157)
434.534

>  <Cat> (157)
S2195

>  <Name> (157)
Lexibulin (CYT997)

>  <Synonyms> (157)
SRI-32007

>  <Target> (157)
Microtubule Associated

>  <Form> (157)
free base

>  <CAS> (157)
917111-44-5

>  <URL> (157)
http://selleckchem.com/products/CYT997.html

$$$$
BMS817378.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (158)
670

>  <Formula> (158)
C23H15ClF2N4O3

>  <MolWeight> (158)
468.8400064

>  <Cat> (158)
S2201

>  <Name> (158)
BMS-794833

>  <Synonyms> (158)
N/A

>  <Target> (158)
c-Met,RON,VEGFR

>  <Form> (158)
free base

>  <CAS> (158)
1174046-72-0

>  <URL> (158)
http://selleckchem.com/products/BMS-794833.html

$$$$
OSI 420.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (159)
672

>  <Formula> (159)
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>  <MolWeight> (159)
415.87008

>  <Cat> (159)
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>  <Name> (159)
OSI-420

>  <Synonyms> (159)
DesMethyl Erlotinib (CP-473420) HCl

>  <Target> (159)
EGFR

>  <Form> (159)
Hydrochloride

>  <CAS> (159)
183320-51-6

>  <URL> (159)
http://selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

$$$$
PIK 293.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (160)
673

>  <Formula> (160)
C22H19N7O

>  <MolWeight> (160)
397.43256

>  <Cat> (160)
S2207

>  <Name> (160)
PIK-293

>  <Synonyms> (160)
N/A

>  <Target> (160)
PI3K

>  <Form> (160)
free base

>  <CAS> (160)
900185-01-5

>  <URL> (160)
http://selleckchem.com/products/PIK-293.html

$$$$
DAPT.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (161)
676

>  <Formula> (161)
C23H26F2N2O4

>  <MolWeight> (161)
432.4603464

>  <Cat> (161)
S2215

>  <Name> (161)
DAPT (GSI-IX)

>  <Synonyms> (161)
LY-374973

>  <Target> (161)
Apoptosis related,Autophagy,Beta Amyloid,Secretase

>  <Form> (161)
free base

>  <CAS> (161)
208255-80-5

>  <URL> (161)
http://selleckchem.com/products/DAPT-GSI-IX.html

$$$$
PP442.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (162)
679

>  <Formula> (162)
C16H16N6O

>  <MolWeight> (162)
308.33784

>  <Cat> (162)
S2218

>  <Name> (162)
Torkinib (PP242)

>  <Synonyms> (162)
N/A

>  <Target> (162)
Apoptosis related,Autophagy,Mitophagy,mTOR

>  <Form> (162)
free base

>  <CAS> (162)
1092351-67-1

>  <URL> (162)
http://selleckchem.com/products/PP242.html

$$$$
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csChFnd80/03192414582D

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 17  6  1  0  0  0  0
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M  END
>  <Mol_ID> (163)
681

>  <Formula> (163)
C27H27N5O2

>  <MolWeight> (163)
453.53558

>  <Cat> (163)
S2220

>  <Name> (163)
SB590885

>  <Synonyms> (163)
N/A

>  <Target> (163)
Raf

>  <Form> (163)
free base

>  <CAS> (163)
405554-55-4

>  <URL> (163)
http://selleckchem.com/products/SB590885.html

$$$$
(+)-Usniacin.cdx
csChFnd80/03192414582D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 14  5  1  0  0  0  0
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M  END
>  <Mol_ID> (164)
683

>  <Formula> (164)
C18H16O7

>  <MolWeight> (164)
344.31544

>  <Cat> (164)
S2252

>  <Name> (164)
(+)-Usniacin

>  <Synonyms> (164)
D-Usnic Acid

>  <Target> (164)
Others

>  <Form> (164)
free base

>  <CAS> (164)
7562-61-0

>  <URL> (164)
http://selleckchem.com/products/Usniacin-D-Usnic-acid.html

$$$$
3-Indolebutyric acid.cdx
csChFnd80/03192414582D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (165)
684

>  <Formula> (165)
C12H13NO2

>  <MolWeight> (165)
203.23712

>  <Cat> (165)
S2253

>  <Name> (165)
3-Indolebutyric acid (IBA)

>  <Synonyms> (165)
N/A

>  <Target> (165)
Others

>  <Form> (165)
free base

>  <CAS> (165)
133-32-4

>  <URL> (165)
http://selleckchem.com/products/3-Indolebutyric-acid(IBA).html

$$$$
Asiatic acid.cdx
csChFnd80/03192414582D

 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
    4.8455    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (166)
692

>  <Formula> (166)
C30H48O5

>  <MolWeight> (166)
488.69912

>  <Cat> (166)
S2266

>  <Name> (166)
Asiatic Acid

>  <Synonyms> (166)
Dammarolic acid, Asiantic acid

>  <Target> (166)
p38 MAPK

>  <Form> (166)
free base

>  <CAS> (166)
464-92-6

>  <URL> (166)
http://selleckchem.com/products/Asiatic-acid.html

$$$$
Bilobalide.cdx
csChFnd80/03192414582D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (167)
700

>  <Formula> (167)
C15H18O8

>  <MolWeight> (167)
326.29862

>  <Cat> (167)
S2276

>  <Name> (167)
Bilobalide

>  <Synonyms> (167)
N/A

>  <Target> (167)
Others

>  <Form> (167)
free base

>  <CAS> (167)
33570-04-6

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

$$$$
Chrysin.cdx
csChFnd80/03192414582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    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
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (168)
703

>  <Formula> (168)
C15H10O4

>  <MolWeight> (168)
254.2375

>  <Cat> (168)
S2281

>  <Name> (168)
Chrysin

>  <Synonyms> (168)
NSC 407436

>  <Target> (168)
Others

>  <Form> (168)
free base

>  <CAS> (168)
480-40-0

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

$$$$
Cryptotanshinone.cdx
csChFnd80/03192414582D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  2  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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  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
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (169)
705

>  <Formula> (169)
C19H20O3

>  <MolWeight> (169)
296.3603

>  <Cat> (169)
S2285

>  <Name> (169)
Cryptotanshinone

>  <Synonyms> (169)
Tanshinone C

>  <Target> (169)
Apoptosis related,Autophagy,STAT

>  <Form> (169)
free base

>  <CAS> (169)
35825-57-1

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

$$$$
Fisetin.cdx
csChFnd80/03192414582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (170)
714

>  <Formula> (170)
C15H10O6

>  <MolWeight> (170)
286.2363

>  <Cat> (170)
S2298

>  <Name> (170)
Fisetin

>  <Synonyms> (170)
N/A

>  <Target> (170)
Sirtuin

>  <Form> (170)
free base

>  <CAS> (170)
528-48-3

>  <URL> (170)
http://selleckchem.com/products/Fisetin(Fustel).html

$$$$
Hesperetin.cdx
csChFnd80/03192414582D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 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
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (171)
722

>  <Formula> (171)
C16H14O6

>  <MolWeight> (171)
302.27876

>  <Cat> (171)
S2308

>  <Name> (171)
Hesperetin

>  <Synonyms> (171)
N/A

>  <Target> (171)
Histamine Receptor,TGF-beta/Smad

>  <Form> (171)
free base

>  <CAS> (171)
520-33-2

>  <URL> (171)
http://selleckchem.com/products/Hesperetin.html

$$$$
Indole-3-carbinol.cdx
csChFnd80/03192414582D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    4.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (172)
727

>  <Formula> (172)
C9H9NO

>  <MolWeight> (172)
147.17386

>  <Cat> (172)
S2313

>  <Name> (172)
Indole-3-carbinol

>  <Synonyms> (172)
N/A

>  <Target> (172)
NF-¦ÊB

>  <Form> (172)
free base

>  <CAS> (172)
700-06-1

>  <URL> (172)
http://selleckchem.com/products/Indole-3-carbinol.html

$$$$
Limonin.cdx
csChFnd80/03192414582D

 37 43  0  0  0  0  0  0  0  0999 V2000
    8.7460    3.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460    5.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3211    3.8849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5335    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1086    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    5.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    3.8849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1086    3.1849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6838    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6838    1.7849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.1086    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9212    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8962    2.4849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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> (173)
731

>  <Formula> (173)
C26H30O8

>  <MolWeight> (173)
470.5116

>  <Cat> (173)
S2319

>  <Name> (173)
Limonin

>  <Synonyms> (173)
N/A

>  <Target> (173)
HIV Protease

>  <Form> (173)
free base

>  <CAS> (173)
1180-71-8

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

$$$$
matrine.cdx
csChFnd80/03192414582D

 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
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    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
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    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (174)
734

>  <Formula> (174)
C15H24N2O

>  <MolWeight> (174)
248.36386

>  <Cat> (174)
S2322

>  <Name> (174)
(+)-Matrine

>  <Synonyms> (174)
N/A

>  <Target> (174)
Opioid Receptor

>  <Form> (174)
free base

>  <CAS> (174)
519-02-8

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

$$$$
Nobiletin.cdx
csChFnd80/03192414582D

 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
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    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
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   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (175)
741

>  <Formula> (175)
C21H22O8

>  <MolWeight> (175)
402.39458

>  <Cat> (175)
S2333

>  <Name> (175)
Nobiletin (NSC 76751)

>  <Synonyms> (175)
Hexamethoxyflavone

>  <Target> (175)
MMP

>  <Form> (175)
free base

>  <CAS> (175)
478-01-3

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

$$$$
Oridonin.cdx
csChFnd80/03192414582D

 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
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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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    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
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    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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
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 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
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  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> (176)
743

>  <Formula> (176)
C20H28O6

>  <MolWeight> (176)
364.43272

>  <Cat> (176)
S2335

>  <Name> (176)
Oridonin (NSC-250682)

>  <Synonyms> (176)
Isodonol, Rubescenin

>  <Target> (176)
Akt,Bacterial

>  <Form> (176)
free base

>  <CAS> (176)
28957-04-2

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

$$$$
Phloretin.cdx
csChFnd80/03192414582D

 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
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
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 13 14  2  0  0  0  0
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 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> (177)
749

>  <Formula> (177)
C15H14O5

>  <MolWeight> (177)
274.26866

>  <Cat> (177)
S2342

>  <Name> (177)
Phloretin (RJC 02792)

>  <Synonyms> (177)
NSC 407292, Dihydronaringenin

>  <Target> (177)
SGLT

>  <Form> (177)
free base

>  <CAS> (177)
60-82-2

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

$$$$
Rutaecarpine.cdx
csChFnd80/03192414582D

 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
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    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    6.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  5  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
  6 22  2  0  0  0  0
M  END
>  <Mol_ID> (178)
754

>  <Formula> (178)
C18H13N3O

>  <MolWeight> (178)
287.31532

>  <Cat> (178)
S2349

>  <Name> (178)
Rutaecarpine

>  <Synonyms> (178)
Rutecarpine

>  <Target> (178)
COX

>  <Form> (178)
free base

>  <CAS> (178)
84-26-4

>  <URL> (178)
http://selleckchem.com/products/Rutaecarpine(Rutecarpine).html

$$$$
Isoliquiritigenin.cdx
csChFnd80/03192414582D

 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> (179)
760

>  <Formula> (179)
C15H12O4

>  <MolWeight> (179)
256.25338

>  <Cat> (179)
S2404

>  <Name> (179)
Isoliquiritigenin

>  <Synonyms> (179)
N/A

>  <Target> (179)
Aldose Reductase

>  <Form> (179)
free base

>  <CAS> (179)
961-29-5

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

$$$$
Sophocarpine.cdx
csChFnd80/03192414582D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (180)
761

>  <Formula> (180)
C15H22N2O

>  <MolWeight> (180)
246.34798

>  <Cat> (180)
S2405

>  <Name> (180)
Sophocarpine

>  <Synonyms> (180)
N/A

>  <Target> (180)
Potassium Channel

>  <Form> (180)
free base

>  <CAS> (180)
6483-15-4

>  <URL> (180)
http://selleckchem.com/products/Sophocarpine.html

$$$$
Chrysophanic acid.cdx
csChFnd80/03192414582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (181)
762

>  <Formula> (181)
C15H10O4

>  <MolWeight> (181)
254.2375

>  <Cat> (181)
S2406

>  <Name> (181)
Chrysophanic Acid

>  <Synonyms> (181)
Chrysophanol

>  <Target> (181)
EGFR,mTOR

>  <Form> (181)
free base

>  <CAS> (181)
481-74-3

>  <URL> (181)
http://selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/03192414582D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (182)
763

>  <Formula> (182)
C15H24O2

>  <MolWeight> (182)
236.34986

>  <Cat> (182)
S2407

>  <Name> (182)
Curcumol

>  <Synonyms> (182)
N/A

>  <Target> (182)
JAK

>  <Form> (182)
free base

>  <CAS> (182)
4871-97-0

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

$$$$
S3942 Cardamonin.cdx
csChFnd80/03192414582D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 13  9  2  3  0  0  0
M  CFW  20 B_NG_STER 3
M  END
>  <Mol_ID> (183)
773

>  <Formula> (183)
C16H14O4

>  <MolWeight> (183)
270.27996

>  <Cat> (183)
S3942

>  <Name> (183)
Cardamonin

>  <Synonyms> (183)
Alpinetin chalcone

>  <Target> (183)
TRP Channel

>  <Form> (183)
free base

>  <CAS> (183)
18956-16-6

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

$$$$
LY 411575.cdx
csChFnd80/03192414582D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (184)
784

>  <Formula> (184)
C26H23F2N3O4

>  <MolWeight> (184)
479.4753264

>  <Cat> (184)
S2714

>  <Name> (184)
LY411575

>  <Synonyms> (184)
N/A

>  <Target> (184)
Apoptosis related,Notch,Secretase

>  <Form> (184)
free base

>  <CAS> (184)
209984-57-6

>  <URL> (184)
http://selleckchem.com/products/ly-411575.html

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WAY362450.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (185)
788

>  <Formula> (185)
C25H24F2N2O3

>  <MolWeight> (185)
438.4664664

>  <Cat> (185)
S2694

>  <Name> (185)
Turofexorate Isopropyl (XL335)

>  <Synonyms> (185)
Fxr 450

>  <Target> (185)
FXR

>  <Form> (185)
free base

>  <CAS> (185)
629664-81-9

>  <URL> (185)
http://selleckchem.com/products/way-362450.html

$$$$
Asaraldehyde.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (186)
820

>  <Formula> (186)
C10H12O4

>  <MolWeight> (186)
196.19988

>  <Cat> (186)
S2531

>  <Name> (186)
Asaraldehyde

>  <Synonyms> (186)
Asaronaldehyde

>  <Target> (186)
COX

>  <Form> (186)
free base

>  <CAS> (186)
4460-86-0

>  <URL> (186)
http://selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

$$$$
PIK-294.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (187)
834

>  <Formula> (187)
C28H23N7O2

>  <MolWeight> (187)
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>  <Cat> (187)
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>  <Name> (187)
PIK-294

>  <Synonyms> (187)
N/A

>  <Target> (187)
PI3K

>  <Form> (187)
free base

>  <CAS> (187)
900185-02-6

>  <URL> (187)
http://selleckchem.com/products/PIK-294.html

$$$$
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APC,E3 Ligase 

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free base

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901-47-3

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

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c-Kit,PDGFR,VEGFR

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free base

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332012-40-5

>  <URL> (189)
http://selleckchem.com/products/Telatinib-BAY-57-9352.html

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CDK

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free base

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602306-29-6

>  <URL> (190)
http://selleckchem.com/products/AZD5438.html

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N/A

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ATPase

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free base

>  <CAS> (191)
873697-71-3

>  <URL> (191)
http://selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

$$$$
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M  END
>  <Mol_ID> (192)
844

>  <Formula> (192)
C26H41N3O5

>  <MolWeight> (192)
475.62084

>  <Cat> (192)
S2619

>  <Name> (192)
MG132

>  <Synonyms> (192)
(S,R,S)-(-)-MG-132, Z-Leu-D-Leu-Leu-al

>  <Target> (192)
Proteasome

>  <Form> (192)
free base

>  <CAS> (192)
1211877-36-9

>  <URL> (192)
http://selleckchem.com/products/MG132.html

$$$$
OSI-027.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (193)
845

>  <Formula> (193)
C21H22N6O3

>  <MolWeight> (193)
406.43778

>  <Cat> (193)
S2624

>  <Name> (193)
OSI-027

>  <Synonyms> (193)
ASP4786, CERC 006, AEVI-006

>  <Target> (193)
Autophagy,mTOR

>  <Form> (193)
free base

>  <CAS> (193)
936890-98-1

>  <URL> (193)
http://selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (194)
846

>  <Formula> (194)
C17H17N7

>  <MolWeight> (194)
319.36378

>  <Cat> (194)
S2622

>  <Name> (194)
PP121

>  <Synonyms> (194)
N/A

>  <Target> (194)
Bcr-Abl,DNA-PK,mTOR,PDGFR,Src,VEGFR

>  <Form> (194)
free base

>  <CAS> (194)
1092788-83-4

>  <URL> (194)
http://selleckchem.com/products/PP121.html

$$$$
BKM-120.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (195)
855

>  <Formula> (195)
C18H21F3N6O2

>  <MolWeight> (195)
410.3935496

>  <Cat> (195)
S2247

>  <Name> (195)
Buparlisib (BKM120)

>  <Synonyms> (195)
NVP-BKM120

>  <Target> (195)
Apoptosis related,PI3K

>  <Form> (195)
free base

>  <CAS> (195)
944396-07-0

>  <URL> (195)
http://selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (196)
856

>  <Formula> (196)
C19H12ClN3O2

>  <MolWeight> (196)
349.77048

>  <Cat> (196)
S2248

>  <Name> (196)
Silmitasertib (CX-4945)

>  <Synonyms> (196)
N/A

>  <Target> (196)
Apoptosis related,Autophagy,Casein Kinase

>  <Form> (196)
free base

>  <CAS> (196)
1009820-21-6

>  <URL> (196)
http://selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
LY2157299.cdx
csChFnd80/03192414582D

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FAAH

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>  <CAS> (198)
546141-08-6

>  <URL> (198)
http://selleckchem.com/products/urb597.html

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Akt,Apoptosis related,Autophagy

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free base

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885499-61-6

>  <URL> (199)
http://selleckchem.com/products/cct128930.html

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>  <CAS> (200)
357263-13-9

>  <URL> (200)
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405168-58-3

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1292799-56-4

>  <URL> (208)
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288150-92-5

>  <URL> (209)
http://selleckchem.com/products/sb-408124.html

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426219-18-3

>  <URL> (210)
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CDK

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free base

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741713-40-6

>  <URL> (211)
http://selleckchem.com/products/r547.html

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N/A

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HSP (HSP90)

>  <Form> (212)
free base

>  <CAS> (212)
908112-43-6

>  <URL> (212)
http://selleckchem.com/products/snx-2112.html

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WAY-600

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N/A

>  <Target> (213)
mTOR

>  <Form> (213)
free base

>  <CAS> (213)
1062159-35-6

>  <URL> (213)
http://selleckchem.com/products/way-600.html

$$$$
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886

>  <Formula> (214)
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>  <Name> (214)
BMS-754807

>  <Synonyms> (214)
N/A

>  <Target> (214)
c-Met,IGF-1R,RON,Trk receptor

>  <Form> (214)
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>  <CAS> (214)
1001350-96-4

>  <URL> (214)
http://selleckchem.com/products/BMS-754807.html

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M  END
>  <Mol_ID> (215)
889

>  <Formula> (215)
C18H14N4O2

>  <MolWeight> (215)
318.32936

>  <Cat> (215)
S1590

>  <Name> (215)
TWS119

>  <Synonyms> (215)
N/A

>  <Target> (215)
Autophagy,GSK-3

>  <Form> (215)
free base

>  <CAS> (215)
601514-19-6

>  <URL> (215)
http://selleckchem.com/products/TWS119.html

$$$$
untitled.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (216)
890

>  <Formula> (216)
C25H26ClN5O3

>  <MolWeight> (216)
479.95864

>  <Cat> (216)
S1012

>  <Name> (216)
BMS-536924

>  <Synonyms> (216)
CS-0117

>  <Target> (216)
IGF-1R

>  <Form> (216)
free base

>  <CAS> (216)
468740-43-4

>  <URL> (216)
http://selleckchem.com/products/BMS-536924.html

$$$$
937174-76-0.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (217)
891

>  <Formula> (217)
C21H27N7O3

>  <MolWeight> (217)
425.48418

>  <Cat> (217)
S1113

>  <Name> (217)
GSK690693

>  <Synonyms> (217)
N/A

>  <Target> (217)
Akt,AMPK,Autophagy,DAPK,PKA,PKC,STING,ULK

>  <Form> (217)
free base

>  <CAS> (217)
937174-76-0

>  <URL> (217)
http://selleckchem.com/products/GSK690693.html

$$$$
Ginkgolide A.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (218)
893

>  <Formula> (218)
C20H24O9

>  <MolWeight> (218)
408.39916

>  <Cat> (218)
S2026

>  <Name> (218)
Ginkgolide A

>  <Synonyms> (218)
BN52020

>  <Target> (218)
GABA Receptor

>  <Form> (218)
free base

>  <CAS> (218)
15291-75-5

>  <URL> (218)
http://selleckchem.com/products/ginkgolide-a.html

$$$$
Ciproxifan.cdx
csChFnd80/03192414582D

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  1  3  1  0  0  0  0
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 21 22  1  0  0  0  0
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M  END
>  <Mol_ID> (219)
895

>  <Formula> (219)
C20H22N2O6

>  <MolWeight> (219)
386.39848

>  <Cat> (219)
S2813

>  <Name> (219)
Ciproxifan Maleate

>  <Synonyms> (219)
FUB 359

>  <Target> (219)
Histamine Receptor

>  <Form> (219)
Maleate

>  <CAS> (219)
184025-19-2

>  <URL> (219)
http://selleckchem.com/products/ciproxifan.html

$$$$
LY2603618.cdx
csChFnd80/03192414582D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (220)
896

>  <Formula> (220)
C18H22BrN5O3

>  <MolWeight> (220)
436.30298

>  <Cat> (220)
S2626

>  <Name> (220)
Rabusertib (LY2603618)

>  <Synonyms> (220)
IC-83

>  <Target> (220)
Apoptosis related,Autophagy,Chk

>  <Form> (220)
free base

>  <CAS> (220)
911222-45-2

>  <URL> (220)
http://selleckchem.com/products/LY2603618-IC-83.html

$$$$
PF3845.cdx
csChFnd80/03192414582D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (221)
902

>  <Formula> (221)
C24H23F3N4O2

>  <MolWeight> (221)
456.4602296

>  <Cat> (221)
S2666

>  <Name> (221)
PF-3845

>  <Synonyms> (221)
N/A

>  <Target> (221)
FAAH

>  <Form> (221)
free base

>  <CAS> (221)
1196109-52-0

>  <URL> (221)
http://selleckchem.com/products/pf-3845.html

$$$$
BMY7378.cdx
csChFnd80/03192414582D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (222)
904

>  <Formula> (222)
C22H33Cl2N3O3

>  <MolWeight> (222)
458.42172

>  <Cat> (222)
S2691

>  <Name> (222)
BMY 7378 Dihydrochloride

>  <Synonyms> (222)
N/A

>  <Target> (222)
5-HT Receptor,Adrenergic Receptor

>  <Form> (222)
Dihydrochloride

>  <CAS> (222)
21102-95-4

>  <URL> (222)
http://selleckchem.com/products/bmy-7378.html

$$$$
KX2-391.cdx
csChFnd80/03192414582D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (223)
911

>  <Formula> (223)
C26H29N3O3

>  <MolWeight> (223)
431.52676

>  <Cat> (223)
S2700

>  <Name> (223)
Tirbanibulin

>  <Synonyms> (223)
KX2-391,KX 01

>  <Target> (223)
Src

>  <Form> (223)
free base

>  <CAS> (223)
897016-82-9

>  <URL> (223)
http://selleckchem.com/products/kx2-391.html

$$$$
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>  <Name> (224)
CP-91149

>  <Synonyms> (224)
N/A

>  <Target> (224)
Phosphorylase

>  <Form> (224)
free base

>  <CAS> (224)
186392-40-5

>  <URL> (224)
http://selleckchem.com/products/cp-91149.html

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C26H23F2N3O3

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Dibenzazepine (YO-01027)

>  <Synonyms> (225)
DBZ

>  <Target> (225)
Notch,Secretase

>  <Form> (225)
free base

>  <CAS> (225)
209984-56-5

>  <URL> (225)
http://selleckchem.com/products/yo-01027.html

$$$$
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ZM 336372

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Raf

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free base

>  <CAS> (226)
208260-29-1

>  <URL> (226)
http://selleckchem.com/products/zm-336372.html

$$$$
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M  END
>  <Mol_ID> (228)
920

>  <Formula> (228)
C15H19N7O3S

>  <MolWeight> (228)
377.42146

>  <Cat> (228)
S2699

>  <Name> (228)
CH5132799

>  <Synonyms> (228)
MEN1611, PA799

>  <Target> (228)
PI3K

>  <Form> (228)
free base

>  <CAS> (228)
1007207-67-1

>  <URL> (228)
http://selleckchem.com/products/ch5132799.html

$$$$
GDC 0980.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (229)
921

>  <Formula> (229)
C23H30N8O3S

>  <MolWeight> (229)
498.6011

>  <Cat> (229)
S2696

>  <Name> (229)
Apitolisib (GDC-0980)

>  <Synonyms> (229)
RG7422, GNE 390

>  <Target> (229)
Apoptosis related,Autophagy,mTOR,PI3K

>  <Form> (229)
free base

>  <CAS> (229)
1032754-93-0

>  <URL> (229)
http://selleckchem.com/products/GDC-0980-RG7422.html

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (230)
922

>  <Formula> (230)
C14H16ClF2N3S

>  <MolWeight> (230)
331.8117464

>  <Cat> (230)
S2695

>  <Name> (230)
Nepicastat (SYN-117) HCl

>  <Synonyms> (230)
N/A

>  <Target> (230)
Hydroxylase

>  <Form> (230)
Hydrochloride

>  <CAS> (230)
170151-24-3

>  <URL> (230)
http://selleckchem.com/products/nepicastat-hydrochloride.html

$$$$
ADONITOL.cdx
csChFnd80/03192414582D

 10  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (231)
927

>  <Formula> (231)
C5H12O5

>  <MolWeight> (231)
152.14578

>  <Cat> (231)
S2612

>  <Name> (231)
Ribitol

>  <Synonyms> (231)
Adonitol

>  <Target> (231)
Anti-infection

>  <Form> (231)
free base

>  <CAS> (231)
488-81-3

>  <URL> (231)
http://selleckchem.com/products/ribitol-adonitol.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (232)
929

>  <Formula> (232)
C21H21Cl2NO5

>  <MolWeight> (232)
438.30114

>  <Cat> (232)
S2679

>  <Name> (232)
Flavopiridol (L86-8275) HCl

>  <Synonyms> (232)
NSC 649890, Alvocidib, HMR-1275, DSP-2033

>  <Target> (232)
Autophagy,CDK,HIV

>  <Form> (232)
Hydrochloride

>  <CAS> (232)
131740-09-5

>  <URL> (232)
http://selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
PH797804.cdx
csChFnd80/03192414582D

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p38 MAPK

>  <Form> (233)
free base

>  <CAS> (233)
586379-66-0

>  <URL> (233)
http://selleckchem.com/products/ph-797804.html

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Apoptosis related,GSK-3

>  <Form> (234)
free base

>  <CAS> (234)
264218-23-7

>  <URL> (234)
http://selleckchem.com/products/sb-415286.html

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Sapanisertib (MLN0128)

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INK 128,TAK-228

>  <Target> (235)
mTOR

>  <Form> (235)
free base

>  <CAS> (235)
1224844-38-5

>  <URL> (235)
http://selleckchem.com/products/ink128.html

$$$$
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C21H28N6O2

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Dinaciclib (SCH727965)

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>  <Target> (236)
Caspase,CDK

>  <Form> (236)
free base

>  <CAS> (236)
779353-01-4

>  <URL> (236)
http://selleckchem.com/products/dinaciclib-sch727965.html

$$$$
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   13.7739    4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 28 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
>  <Mol_ID> (237)
937

>  <Formula> (237)
C26H29N5O2

>  <MolWeight> (237)
443.54076

>  <Cat> (237)
S2730

>  <Name> (237)
Crenolanib (CP-868596)

>  <Synonyms> (237)
ARO 002

>  <Target> (237)
FLT3,Mitophagy,PDGFR

>  <Form> (237)
free base

>  <CAS> (237)
670220-88-9

>  <URL> (237)
http://selleckchem.com/products/crenolanib-cp-868596.html

$$$$
PAC1.cdx
csChFnd80/03192414582D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  1  0  0  0  0
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 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (238)
941

>  <Formula> (238)
C23H28N4O2

>  <MolWeight> (238)
392.49402

>  <Cat> (238)
S2738

>  <Name> (238)
PAC-1

>  <Synonyms> (238)
N/A

>  <Target> (238)
Caspase

>  <Form> (238)
free base

>  <CAS> (238)
315183-21-2

>  <URL> (238)
http://selleckchem.com/products/pac-1.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/03192414582D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1975    9.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4157    1.0573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (239)
943

>  <Formula> (239)
C20H22ClN3O2

>  <MolWeight> (239)
371.86058

>  <Cat> (239)
S2627

>  <Name> (239)
Tubastatin A HCl

>  <Synonyms> (239)
TSA HCl

>  <Target> (239)
HDAC

>  <Form> (239)
Hydrochloride

>  <CAS> (239)
1310693-92-5

>  <URL> (239)
http://selleckchem.com/products/tubastatin-a-hcl.html

$$$$
AG-1478.cdx
csChFnd80/03192414582D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  3  1  0  0  0  0
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M  END
>  <Mol_ID> (240)
944

>  <Formula> (240)
C16H14ClN3O2

>  <MolWeight> (240)
315.75426

>  <Cat> (240)
S2728

>  <Name> (240)
AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (240)
NSC 693255

>  <Target> (240)
EGFR,HCV,PI4K

>  <Form> (240)
free base

>  <CAS> (240)
153436-53-4,175178-82-2

>  <URL> (240)
http://selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
PF-04691502.cdx
csChFnd80/03192414582D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 22  7  1  6  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (241)
945

>  <Formula> (241)
C22H27N5O4

>  <MolWeight> (241)
425.48088

>  <Cat> (241)
S2743

>  <Name> (241)
PF-04691502

>  <Synonyms> (241)
PF4691502

>  <Target> (241)
Akt,Apoptosis related,mTOR,PI3K

>  <Form> (241)
free base

>  <CAS> (241)
1013101-36-4

>  <URL> (241)
http://selleckchem.com/products/pf-04691502.html

$$$$
RS-127445.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (242)
949

>  <Formula> (242)
C17H16FN3

>  <MolWeight> (242)
281.3274432

>  <Cat> (242)
S2698

>  <Name> (242)
RS-127445

>  <Synonyms> (242)
MT500

>  <Target> (242)
5-HT Receptor

>  <Form> (242)
free base

>  <CAS> (242)
199864-87-4

>  <URL> (242)
http://selleckchem.com/products/rs-127445.html

$$$$
Alibendol.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (243)
961

>  <Formula> (243)
C13H17NO4

>  <MolWeight> (243)
251.27838

>  <Cat> (243)
S1928

>  <Name> (243)
Alibendol

>  <Synonyms> (243)
EB 1856

>  <Target> (243)
Others

>  <Form> (243)
free base

>  <CAS> (243)
26750-81-2

>  <URL> (243)
http://selleckchem.com/products/alibendol.html

$$$$
Sulphadimethoxine.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (244)
967

>  <Formula> (244)
C12H14N4O4S

>  <MolWeight> (244)
310.32896

>  <Cat> (244)
S1962

>  <Name> (244)
Sulphadimethoxine

>  <Synonyms> (244)
N/A

>  <Target> (244)
Anti-infection

>  <Form> (244)
free base

>  <CAS> (244)
122-11-2

>  <URL> (244)
http://selleckchem.com/products/sulphadimethoxine.html

$$$$
Genipin.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (245)
988

>  <Formula> (245)
C11H14O5

>  <MolWeight> (245)
226.22586

>  <Cat> (245)
S2412

>  <Name> (245)
Genipin

>  <Synonyms> (245)
(+)-Genipin

>  <Target> (245)
Apoptosis related

>  <Form> (245)
free base

>  <CAS> (245)
6902-77-8

>  <URL> (245)
http://selleckchem.com/products/genipin.html

$$$$
Geniposidic acid.cdx
csChFnd80/03192414582D

 28 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (246)
990

>  <Formula> (246)
C16H22O10

>  <MolWeight> (246)
374.33988

>  <Cat> (246)
S2413

>  <Name> (246)
Geniposidic acid

>  <Synonyms> (246)
N/A

>  <Target> (246)
Immunology & Inflammation related

>  <Form> (246)
free base

>  <CAS> (246)
27741-01-1

>  <URL> (246)
http://selleckchem.com/products/geniposidic-acid.html

$$$$
Scopine.cdx
csChFnd80/03192414582D

 15 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (247)
995

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C8H13NO2

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155.19432

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S2545

>  <Name> (247)
Scopine

>  <Synonyms> (247)
6,7-Epoxytropine

>  <Target> (247)
Adrenergic Receptor

>  <Form> (247)
free base

>  <CAS> (247)
498-45-3

>  <URL> (247)
http://selleckchem.com/products/scopine.html

$$$$
JNJ1661010.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (248)
1004

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C19H19N5OS

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365.45206

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S2828

>  <Name> (248)
JNJ-1661010

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Takeda-25

>  <Target> (248)
FAAH

>  <Form> (248)
Free Base

>  <CAS> (248)
681136-29-8

>  <URL> (248)
http://selleckchem.com/products/jnj-1661010.html

$$$$
ML133 HCL.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (249)
1005

>  <Formula> (249)
C19H20ClNO

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313.8212

>  <Cat> (249)
S2825

>  <Name> (249)
ML133 HCl

>  <Synonyms> (249)
N/A

>  <Target> (249)
Potassium Channel

>  <Form> (249)
Hydrochloride

>  <CAS> (249)
1222781-70-5

>  <URL> (249)
http://selleckchem.com/products/Ml-133-hcl.html

$$$$
CP 673451.cdx
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1006

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C24H27N5O2

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S1536

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CP-673451

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N/A

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PDGFR

>  <Form> (250)
free base

>  <CAS> (250)
343787-29-1

>  <URL> (250)
http://selleckchem.com/products/CP-673451.html

$$$$
LY2811376.cdx
csChFnd80/03192414582D

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1007

>  <Formula> (251)
C15H14F2N4S

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LY2811376

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N/A

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BACE,Beta Amyloid

>  <Form> (251)
free base

>  <CAS> (251)
1194044-20-6

>  <URL> (251)
http://selleckchem.com/products/LY2811376.html

$$$$
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942425-68-5

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507475-17-4

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5-HT Receptor

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free base

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115-46-8

>  <URL> (255)
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1047

>  <Formula> (257)
C22H19ClN6O2S

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Varlitinib

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ARRY334543

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EGFR

>  <Form> (257)
free base

>  <CAS> (257)
845272-21-1

>  <URL> (257)
http://selleckchem.com/products/arry334543.html

$$$$
Tideglusib.cdx
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>  <Mol_ID> (258)
1052

>  <Formula> (258)
C19H14N2O2S

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>  <Name> (258)
Tideglusib (NP031112)

>  <Synonyms> (258)
NP-12

>  <Target> (258)
COVID-19,GSK-3

>  <Form> (258)
free base

>  <CAS> (258)
865854-05-3

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

$$$$
BML-190.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (259)
1060

>  <Formula> (259)
C23H23ClN2O4

>  <MolWeight> (259)
426.89272

>  <Cat> (259)
S2854

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BML-190

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IMMA

>  <Target> (259)
Cannabinoid Receptor

>  <Form> (259)
free base

>  <CAS> (259)
2854-32-2

>  <URL> (259)
http://selleckchem.com/products/bml-190.html

$$$$
Semaxanib.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (260)
1061

>  <Formula> (260)
C15H14N2O

>  <MolWeight> (260)
238.28446

>  <Cat> (260)
S2845

>  <Name> (260)
Semaxanib (SU5416)

>  <Synonyms> (260)
semaxinib

>  <Target> (260)
VEGFR

>  <Form> (260)
free base

>  <CAS> (260)
204005-46-9

>  <URL> (260)
http://selleckchem.com/products/semaxanib-su5416.html

$$$$
SAR131675.cdx
csChFnd80/03192414582D

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1062

>  <Formula> (261)
C18H22N4O4

>  <MolWeight> (261)
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>  <Cat> (261)
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>  <Name> (261)
SAR131675

>  <Synonyms> (261)
N/A

>  <Target> (261)
VEGFR

>  <Form> (261)
free base

>  <CAS> (261)
1433953-83-3

>  <URL> (261)
http://selleckchem.com/products/sar131675.html

$$$$
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M  END
>  <Mol_ID> (262)
1064

>  <Formula> (262)
C18H29ClN2O3S

>  <MolWeight> (262)
388.95246

>  <Cat> (262)
S2849

>  <Name> (262)
SB269970 HCl

>  <Synonyms> (262)
N/A

>  <Target> (262)
5-HT Receptor

>  <Form> (262)
Hydrochloride

>  <CAS> (262)
261901-57-9

>  <URL> (262)
http://selleckchem.com/products/sb-269970-hcl.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (263)
1068

>  <Formula> (263)
C9H12ClN3O4

>  <MolWeight> (263)
261.66228

>  <Cat> (263)
S1973

>  <Name> (263)
Cyclocytidine HCl

>  <Synonyms> (263)
NSC 145668 HCl

>  <Target> (263)
DNA/RNA Synthesis

>  <Form> (263)
Hydrochloride

>  <CAS> (263)
10212-25-6

>  <URL> (263)
http://selleckchem.com/products/cyclocytidine-hcl.html

$$$$
IMD0354.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (264)
1069

>  <Formula> (264)
C15H8ClF6NO2

>  <MolWeight> (264)
383.6729392

>  <Cat> (264)
S2864

>  <Name> (264)
IMD 0354

>  <Synonyms> (264)
IKK2 Inhibitor V

>  <Target> (264)
I¦ÊB/IKK

>  <Form> (264)
free base

>  <CAS> (264)
978-62-1

>  <URL> (264)
http://selleckchem.com/products/imd-0354.html

$$$$
ML130.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (265)
1070

>  <Formula> (265)
C14H13N3O2S

>  <MolWeight> (265)
287.33692

>  <Cat> (265)
S2863

>  <Name> (265)
Nodinitib-1

>  <Synonyms> (265)
ML130

>  <Target> (265)
NOD

>  <Form> (265)
free base

>  <CAS> (265)
799264-47-4

>  <URL> (265)
http://selleckchem.com/products/ml130.html

$$$$
T0070907.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (266)
1071

>  <Formula> (266)
C12H8ClN3O3

>  <MolWeight> (266)
277.66322

>  <Cat> (266)
S2871

>  <Name> (266)
T0070907

>  <Synonyms> (266)
N/A

>  <Target> (266)
DNA-PK,PPAR,RAD51

>  <Form> (266)
free base

>  <CAS> (266)
313516-66-4

>  <URL> (266)
http://selleckchem.com/products/t0070907.html

$$$$
WHI-P154.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (267)
1074

>  <Formula> (267)
C16H14BrN3O3

>  <MolWeight> (267)
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>  <Cat> (267)
S2867

>  <Name> (267)
WHI-P154

>  <Synonyms> (267)
N/A

>  <Target> (267)
EGFR,JAK

>  <Form> (267)
free base

>  <CAS> (267)
211555-04-3

>  <URL> (267)
http://selleckchem.com/products/whi-p154.html

$$$$
VUF 10166.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (268)
1075

>  <Formula> (268)
C13H15ClN4

>  <MolWeight> (268)
262.738

>  <Cat> (268)
S2865

>  <Name> (268)
VUF 10166

>  <Synonyms> (268)
N/A

>  <Target> (268)
5-HT Receptor

>  <Form> (268)
free base

>  <CAS> (268)
155584-74-0

>  <URL> (268)
http://selleckchem.com/products/vuf-10166.html

$$$$
Forskolin.cdx
csChFnd80/03192414582D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (269)
1078

>  <Formula> (269)
C22H34O7

>  <MolWeight> (269)
410.50116

>  <Cat> (269)
S2449

>  <Name> (269)
Colforsin

>  <Synonyms> (269)
Forskolin, HL 362, Coleonol

>  <Target> (269)
Autophagy,cAMP,FXR

>  <Form> (269)
free base

>  <CAS> (269)
66575-29-9

>  <URL> (269)
http://selleckchem.com/products/forskolin.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (270)
1090

>  <Formula> (270)
C9H10O3

>  <MolWeight> (270)
166.1739

>  <Cat> (270)
S2425

>  <Name> (270)
Apocynin (NSC 2146)

>  <Synonyms> (270)
Acetovanillone, NSC 209524

>  <Target> (270)
NADPH-oxidase

>  <Form> (270)
free base

>  <CAS> (270)
498-02-2

>  <URL> (270)
http://selleckchem.com/products/apocynin-acetovanillone.html

$$$$
U-104.cdx
csChFnd80/03192414582D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (271)
1095

>  <Formula> (271)
C13H12FN3O3S

>  <MolWeight> (271)
309.3160832

>  <Cat> (271)
S2866

>  <Name> (271)
U-104

>  <Synonyms> (271)
MST-104, NSC 213841, SLC-0111, WBI-5111

>  <Target> (271)
Carbonic Anhydrase

>  <Form> (271)
free base

>  <CAS> (271)
178606-66-1

>  <URL> (271)
http://selleckchem.com/products/u-104.html

$$$$
VU 0364770.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (272)
1100

>  <Formula> (272)
C12H9ClN2O

>  <MolWeight> (272)
232.66566

>  <Cat> (272)
S2862

>  <Name> (272)
VU 0364770

>  <Synonyms> (272)
N/A

>  <Target> (272)
GluR

>  <Form> (272)
free base

>  <CAS> (272)
61350-00-3

>  <URL> (272)
http://selleckchem.com/products/vu-0364770.html

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (273)
1102

>  <Formula> (273)
C16H32Br2N2

>  <MolWeight> (273)
412.24668

>  <Cat> (273)
S2860

>  <Name> (273)
IEM 1754 2HBr

>  <Synonyms> (273)
N/A

>  <Target> (273)
GluR

>  <Form> (273)
DihydrobroMide

>  <CAS> (273)
162831-31-4

>  <URL> (273)
http://selleckchem.com/products/iem-1754-dihydrobromide.html

$$$$
A 205804.cdx
csChFnd80/03192414582D

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>  <Formula> (274)
C15H12N2OS2

>  <MolWeight> (274)
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>  <Cat> (274)
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>  <Name> (274)
A-205804

>  <Synonyms> (274)
N/A

>  <Target> (274)
Integrin

>  <Form> (274)
free base

>  <CAS> (274)
251992-66-2

>  <URL> (274)
http://selleckchem.com/products/a-205804.html

$$$$
Tempol.cdx
csChFnd80/03192414582D

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Tempol

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4-Hydroxy-TEMPO

>  <Target> (275)
Immunology & Inflammation related

>  <Form> (275)
free base

>  <CAS> (275)
2226-96-2

>  <URL> (275)
http://selleckchem.com/products/tempol-4-hydroxy-tempo.html

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VU 0361737.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (276)
1111

>  <Formula> (276)
C13H11ClN2O2

>  <MolWeight> (276)
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S2892

>  <Name> (276)
VU 0361737

>  <Synonyms> (276)
N/A

>  <Target> (276)
GluR

>  <Form> (276)
free base

>  <CAS> (276)
1161205-04-4

>  <URL> (276)
http://selleckchem.com/products/vu-0361737.html

$$$$
GW 441756.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (277)
1112

>  <Formula> (277)
C17H13N3O

>  <MolWeight> (277)
275.30462

>  <Cat> (277)
S2891

>  <Name> (277)
GW441756

>  <Synonyms> (277)
N/A

>  <Target> (277)
Apoptosis related,Caspase,Trk receptor

>  <Form> (277)
free base

>  <CAS> (277)
504433-23-2

>  <URL> (277)
http://selleckchem.com/products/gw-441756.html

$$$$
BI-D1870.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (278)
1113

>  <Formula> (278)
C19H23F2N5O2

>  <MolWeight> (278)
391.4150264

>  <Cat> (278)
S2843

>  <Name> (278)
BI-D1870

>  <Synonyms> (278)
N/A

>  <Target> (278)
Autophagy,ROS,S6 Kinase

>  <Form> (278)
free base

>  <CAS> (278)
501437-28-1

>  <URL> (278)
http://selleckchem.com/products/bi-d1870.html

$$$$
SB 271046.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (279)
1114

>  <Formula> (279)
C20H22ClN3O3S2

>  <MolWeight> (279)
451.98998

>  <Cat> (279)
S2856

>  <Name> (279)
SB 271046 hydrochloride

>  <Synonyms> (279)
N/A

>  <Target> (279)
5-HT Receptor

>  <Form> (279)
hydrochloride

>  <CAS> (279)
209481-24-3

>  <URL> (279)
http://selleckchem.com/products/sb-271046.html

$$$$
SB 742457.cdx
csChFnd80/03192414582D

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PPAR

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22978-25-2

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133053-19-7

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free base

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423735-93-7

>  <URL> (287)
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free base

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349085-38-7

>  <URL> (288)
http://selleckchem.com/products/hc-030031.html

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931398-72-0

>  <URL> (289)
http://selleckchem.com/products/iox2.html

$$$$
PF 573228.cdx
csChFnd80/03192414582D

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1143

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C22H20F3N5O3S

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S2013

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PF-573228

>  <Synonyms> (290)
N/A

>  <Target> (290)
Apoptosis related,FAK

>  <Form> (290)
free base

>  <CAS> (290)
869288-64-2

>  <URL> (290)
http://selleckchem.com/products/pf-573228.html

$$$$
WZ 811.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (291)
1144

>  <Formula> (291)
C18H18N4

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290.36232

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S2912

>  <Name> (291)
WZ811

>  <Synonyms> (291)
N/A

>  <Target> (291)
CXCR

>  <Form> (291)
free base

>  <CAS> (291)
55778-02-4

>  <URL> (291)
http://selleckchem.com/products/wz-811.html

$$$$
TDZD-8.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (292)
1150

>  <Formula> (292)
C10H10N2O2S

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S2926

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TDZD-8

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NP 01139

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COVID-19,GSK-3

>  <Form> (292)
free base

>  <CAS> (292)
327036-89-5

>  <URL> (292)
http://selleckchem.com/products/tdzd-8.html

$$$$
Mecarbinate.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (293)
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C13H15NO3

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>  <Name> (293)
Mecarbinate

>  <Synonyms> (293)
Dimecarbin

>  <Target> (293)
HCV Protease

>  <Form> (293)
free base

>  <CAS> (293)
15574-49-9

>  <URL> (293)
http://selleckchem.com/products/mecarbinate.html

$$$$
Adiphenine hydrochloride.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (294)
1190

>  <Formula> (294)
C20H26ClNO2

>  <MolWeight> (294)
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>  <Cat> (294)
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>  <Name> (294)
Adiphenine HCl

>  <Synonyms> (294)
NSC 129224

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AChR

>  <Form> (294)
HCl

>  <CAS> (294)
50-42-0

>  <URL> (294)
http://selleckchem.com/products/adiphenine-hcl.html

$$$$
Apoptosis Activator II.cdx
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    7.2705    2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604    3.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981    4.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458    5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558    4.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8880    5.7501    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6127    3.0455    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  2  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (295)
1226

>  <Formula> (295)
C15H9Cl2NO2

>  <MolWeight> (295)
306.14346

>  <Cat> (295)
S2927

>  <Name> (295)
Apoptosis Activator 2

>  <Synonyms> (295)
N/A

>  <Target> (295)
Caspase

>  <Form> (295)
free base

>  <CAS> (295)
79183-19-0

>  <URL> (295)
http://selleckchem.com/products/apoptosis-activator-2.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/03192414582D

 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
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.9674    0.0000 S   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
    3.7564    3.2326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    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  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  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (296)
1228

>  <Formula> (296)
C16H19BrN2OS

>  <MolWeight> (296)
367.30386

>  <Cat> (296)
S2929

>  <Name> (296)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (296)
Pifithrin-¦Á hydrobromide

>  <Target> (296)
AhR,Autophagy,p53

>  <Form> (296)
HBr

>  <CAS> (296)
63208-82-2

>  <URL> (296)
http://selleckchem.com/products/pifithrin-alpha.html

$$$$
N6-methyladenosine.cdx
csChFnd80/03192414582D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    1.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9980    2.9825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7190    3.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    3.6825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3568    5.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    2.7457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6814    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2980    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5104    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 10 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (297)
1229

>  <Formula> (297)
C11H15N5O4

>  <MolWeight> (297)
281.2679

>  <Cat> (297)
S3190

>  <Name> (297)
N6-methyladenosine (m6A)

>  <Synonyms> (297)
NSC-29409, 6-Methyladenosine, N-Methyladenosine

>  <Target> (297)
DNA/RNA Synthesis

>  <Form> (297)
free base

>  <CAS> (297)
1867-73-8

>  <URL> (297)
http://selleckchem.com/products/n6-methyladenosine.html

$$$$
OSI-906.cdx
csChFnd80/03192414582D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3092    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    6.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    8.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    6.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    8.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796    4.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7920    4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7920    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796    6.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5194    1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 27 20  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 27  1  0  0  0  0
 29 31  1  1  0  0  0
 29 32  1  6  0  0  0
M  END
>  <Mol_ID> (298)
1237

>  <Formula> (298)
C26H23N5O

>  <MolWeight> (298)
421.49372

>  <Cat> (298)
S1091

>  <Name> (298)
Linsitinib (OSI-906)

>  <Synonyms> (298)
N/A

>  <Target> (298)
IGF-1R

>  <Form> (298)
free base

>  <CAS> (298)
867160-71-2

>  <URL> (298)
http://selleckchem.com/products/OSI-906.html

$$$$
aicar.cdx
csChFnd80/03192414582D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.8045    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2045    1.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6371    2.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5045    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    2.4641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0404    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    5.3608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6241    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0165    5.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0547    6.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  3  7  1  1  0  0  0
  1  8  1  6  0  0  0
  2  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (299)
1238

>  <Formula> (299)
C9H14N4O5

>  <MolWeight> (299)
258.23126

>  <Cat> (299)
S1802

>  <Name> (299)
AICAR (Acadesine)

>  <Synonyms> (299)
NSC105823, AICA Riboside

>  <Target> (299)
AMPK,Mitophagy

>  <Form> (299)
free base

>  <CAS> (299)
2627-69-2

>  <URL> (299)
http://selleckchem.com/products/Acadesine.html

$$$$
PF-04708671.cdx
csChFnd80/03192414582D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.7302   10.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    2.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    4.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    4.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    6.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    7.0266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    6.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    8.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893   10.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1858    9.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8703   10.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549   12.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1242

>  <Formula> (300)
C19H21F3N6

>  <MolWeight> (300)
390.4054496

>  <Cat> (300)
S2163

>  <Name> (300)
PF-4708671

>  <Synonyms> (300)
N/A

>  <Target> (300)
Autophagy,S6 Kinase

>  <Form> (300)
free base

>  <CAS> (300)
1255517-76-0

>  <URL> (300)
http://selleckchem.com/products/pf-4708671.html

$$$$
PF-04981517.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (301)
1243

>  <Formula> (301)
C26H32N8

>  <MolWeight> (301)
456.58588

>  <Cat> (301)
S2921

>  <Name> (301)
PF-4981517

>  <Synonyms> (301)
CYP3cide, PF-04981517

>  <Target> (301)
P450 (e.g. CYP17)

>  <Form> (301)
free base

>  <CAS> (301)
1390637-82-7

>  <URL> (301)
http://selleckchem.com/products/pf-4981517.html

$$$$
PF-04171426.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (302)
1244

>  <Formula> (302)
C15H24N4O4

>  <MolWeight> (302)
324.37546

>  <Cat> (302)
S2224

>  <Name> (302)
UK 383367

>  <Synonyms> (302)
N/A

>  <Target> (302)
Procollagen C Proteinase

>  <Form> (302)
free base

>  <CAS> (302)
348622-88-8

>  <URL> (302)
http://selleckchem.com/products/UK-383367.html

$$$$
PF-06405761.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (303)
1246

>  <Formula> (303)
C16H17N3O4S

>  <MolWeight> (303)
347.38888

>  <Cat> (303)
S1216

>  <Name> (303)
PFI-1 (PF-6405761)

>  <Synonyms> (303)
N/A

>  <Target> (303)
Epigenetic Reader Domain

>  <Form> (303)
free base

>  <CAS> (303)
1403764-72-6

>  <URL> (303)
http://selleckchem.com/products/pfl-1.html

$$$$
QNZ.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (304)
1263

>  <Formula> (304)
C22H20N4O

>  <MolWeight> (304)
356.4204

>  <Cat> (304)
S4902

>  <Name> (304)
QNZ (EVP4593)

>  <Synonyms> (304)
N/A

>  <Target> (304)
NF-¦ÊB,TNF-alpha

>  <Form> (304)
free base

>  <CAS> (304)
545380-34-5

>  <URL> (304)
http://selleckchem.com/products/qnz-evp4593.html

$$$$
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csChFnd80/03192414582D

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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
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  8  9  2  0  0  0  0
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  6 10  1  0  0  0  0
  1  7  1  0  0  0  0
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  4 11  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (305)
1264

>  <Formula> (305)
C9H8N2OS2

>  <MolWeight> (305)
224.30262

>  <Cat> (305)
S4907

>  <Name> (305)
SC-514

>  <Synonyms> (305)
GK 01140

>  <Target> (305)
I¦ÊB/IKK

>  <Form> (305)
free base

>  <CAS> (305)
354812-17-2

>  <URL> (305)
http://selleckchem.com/products/sc-514.html

$$$$
SN-38.cdx
csChFnd80/03192414582D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.0313    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2763    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  8  1  0  0  0  0
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 10 15  1  0  0  0  0
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 22 24  1  0  0  0  0
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 17 28  1  1  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (306)
1265

>  <Formula> (306)
C22H20N2O5

>  <MolWeight> (306)
392.4046

>  <Cat> (306)
S4908

>  <Name> (306)
SN-38

>  <Synonyms> (306)
NK012

>  <Target> (306)
ADC Cytotoxin,Autophagy,Topoisomerase

>  <Form> (306)
free base

>  <CAS> (306)
86639-52-3

>  <URL> (306)
http://selleckchem.com/products/sn-38.html

$$$$
Deoxyarbutin.cdx
csChFnd80/03192414582D

 14 15  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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    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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
M  END
>  <Mol_ID> (307)
1308

>  <Formula> (307)
C11H14O3

>  <MolWeight> (307)
194.22706

>  <Cat> (307)
S4132

>  <Name> (307)
Deoxyarbutin

>  <Synonyms> (307)
D-arbutin,D-Arb

>  <Target> (307)
Tyrosinase

>  <Form> (307)
free base

>  <CAS> (307)
53936-56-4

>  <URL> (307)
http://selleckchem.com/products/deoxyarbutin.html

$$$$
Cinchophen.cdx
csChFnd80/03192414582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  4  5  2  0  0  0  0
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  7  8  1  0  0  0  0
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  1 10  2  0  0  0  0
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  4 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (308)
1332

>  <Formula> (308)
C16H11NO2

>  <MolWeight> (308)
249.26404

>  <Cat> (308)
S4190

>  <Name> (308)
Cinchophen

>  <Synonyms> (308)
Cinconal

>  <Target> (308)
Others

>  <Form> (308)
free base

>  <CAS> (308)
132-60-5

>  <URL> (308)
http://selleckchem.com/products/cinchophen.html

$$$$
isovaleramide.cdx
csChFnd80/03192414582D

  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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    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (309)
1345

>  <Formula> (309)
C5H11NO

>  <MolWeight> (309)
101.14694

>  <Cat> (309)
S4116

>  <Name> (309)
Isovaleramide

>  <Synonyms> (309)
3-Methylbutanamide

>  <Target> (309)
Dehydrogenase

>  <Form> (309)
free base

>  <CAS> (309)
541-46-8

>  <URL> (309)
http://selleckchem.com/products/isovaleramide.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/03192414582D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 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
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (310)
1358

>  <Formula> (310)
C16H19N3O4S

>  <MolWeight> (310)
349.40476

>  <Cat> (310)
S2693

>  <Name> (310)
Resminostat

>  <Synonyms> (310)
RAS2410

>  <Target> (310)
HDAC

>  <Form> (310)
free base

>  <CAS> (310)
864814-88-0

>  <URL> (310)
http://selleckchem.com/products/resminostat-ras2410.html

$$$$
Aminothiazole.cdx
csChFnd80/03192414582D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (311)
1359

>  <Formula> (311)
C3H4N2S

>  <MolWeight> (311)
100.14226

>  <Cat> (311)
S4198

>  <Name> (311)
Aminothiazole

>  <Synonyms> (311)
2-Aminothiazole,2-Thiazolylamine

>  <Target> (311)
Bacterial

>  <Form> (311)
free base

>  <CAS> (311)
96-50-4

>  <URL> (311)
http://selleckchem.com/products/aminothiazole.html

$$$$
Azaguanine-8.cdx
csChFnd80/03192414582D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  2  0  0  0  0
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  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (312)
1360

>  <Formula> (312)
C4H4N6O

>  <MolWeight> (312)
152.11416

>  <Cat> (312)
S4194

>  <Name> (312)
Azaguanine-8

>  <Synonyms> (312)
NSC-749, SF-337, SK 1150

>  <Target> (312)
DNA/RNA Synthesis

>  <Form> (312)
free base

>  <CAS> (312)
134-58-7

>  <URL> (312)
http://selleckchem.com/products/azaguanine-8.html

$$$$
b-AP15.cdx
csChFnd80/03192414582D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16  8  1  0  0  0  0
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 13 24  1  0  0  0  0
 16 25  2  0  0  0  0
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 21 29  1  0  0  0  0
  9 10  2  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (313)
1378

>  <Formula> (313)
C22H17N3O6

>  <MolWeight> (313)
419.38688

>  <Cat> (313)
S4920

>  <Name> (313)
b-AP15

>  <Synonyms> (313)
NSC687852

>  <Target> (313)
DUB

>  <Form> (313)
free base

>  <CAS> (313)
1009817-63-3

>  <URL> (313)
http://selleckchem.com/products/b-ap15.html

$$$$
MDBN.cdx
csChFnd80/03192414582D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4290    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (314)
1393

>  <Formula> (314)
C9H7NO4

>  <MolWeight> (314)
193.15618

>  <Cat> (314)
S4921

>  <Name> (314)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (314)
MDBN

>  <Target> (314)
p97,Src,Syk,Tyrosinase

>  <Form> (314)
free base

>  <CAS> (314)
1485-00-3

>  <URL> (314)
http://selleckchem.com/products/mdbn.html

$$$$
Dibenzothiophene.cdx
csChFnd80/03192414582D

 13 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.6906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
M  END
>  <Mol_ID> (315)
1408

>  <Formula> (315)
C12H8S

>  <MolWeight> (315)
184.25692

>  <Cat> (315)
S4205

>  <Name> (315)
Dibenzothiophene

>  <Synonyms> (315)
DBT,Diphenylene sulfide

>  <Target> (315)
Others

>  <Form> (315)
free base

>  <CAS> (315)
132-65-0

>  <URL> (315)
http://selleckchem.com/products/dibenzothiophene.html

$$$$
Nithiamide.cdx
csChFnd80/03192414582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.4861    2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4120    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.3967    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  7 11  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (316)
1417

>  <Formula> (316)
C5H5N3O3S

>  <MolWeight> (316)
187.1765

>  <Cat> (316)
S4232

>  <Name> (316)
Nithiamide

>  <Synonyms> (316)
CL 5279

>  <Target> (316)
Anti-infection

>  <Form> (316)
free base

>  <CAS> (316)
140-40-9

>  <URL> (316)
http://selleckchem.com/products/nithiamide.html

$$$$
Zoxazolamine.cdx
csChFnd80/03192414582D

 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
    3.6229    2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    0.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3538    2.8070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3935    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0101    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (317)
1424

>  <Formula> (317)
C7H5ClN2O

>  <MolWeight> (317)
168.5804

>  <Cat> (317)
S4233

>  <Name> (317)
Zoxazolamine

>  <Synonyms> (317)
NSC 24995, Contrazole

>  <Target> (317)
Others

>  <Form> (317)
free base

>  <CAS> (317)
61-80-3

>  <URL> (317)
http://selleckchem.com/products/zoxazolamine.html

$$$$
Phenothiazine.cdx
csChFnd80/03192414582D

 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
    2.4326    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.0000    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
    3.6387    2.7821    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (318)
1430

>  <Formula> (318)
C12H9NS

>  <MolWeight> (318)
199.27156

>  <Cat> (318)
S4251

>  <Name> (318)
Phenothiazine

>  <Synonyms> (318)
ENT 38

>  <Target> (318)
Dopamine Receptor

>  <Form> (318)
free base

>  <CAS> (318)
92-84-2

>  <URL> (318)
http://selleckchem.com/products/phenothiazine.html

$$$$
Latrepirdine.cdx
csChFnd80/03192414582D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9052    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (319)
1433

>  <Formula> (319)
C21H27Cl2N3

>  <MolWeight> (319)
392.36518

>  <Cat> (319)
S1245

>  <Name> (319)
Latrepirdine 2HCl

>  <Synonyms> (319)
N/A

>  <Target> (319)
5-HT Receptor,GluR,Histamine Receptor

>  <Form> (319)
Dihydrochloride

>  <CAS> (319)
97657-92-6

>  <URL> (319)
http://selleckchem.com/products/Dimebon.html

$$$$
Aloe-emodin.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (320)
1435

>  <Formula> (320)
C15H10O5

>  <MolWeight> (320)
270.2369

>  <Cat> (320)
S2259

>  <Name> (320)
Aloe-emodin

>  <Synonyms> (320)
NSC 38628, Rhabarberone

>  <Target> (320)
IFN

>  <Form> (320)
free base

>  <CAS> (320)
481-72-1

>  <URL> (320)
http://selleckchem.com/products/Aloe-emodin.html

$$$$
OC000459.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (321)
1437

>  <Formula> (321)
C21H17FN2O2

>  <MolWeight> (321)
348.3702832

>  <Cat> (321)
S2822

>  <Name> (321)
OC000459

>  <Synonyms> (321)
N/A

>  <Target> (321)
GPR

>  <Form> (321)
free base

>  <CAS> (321)
851723-84-7, 950688-14-9 (sodium salt)

>  <URL> (321)
http://selleckchem.com/products/oc000459.html

$$$$
untitled.cdx
csChFnd80/03192414582D

 23 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (322)
1440

>  <Formula> (322)
C13H16N6O4

>  <MolWeight> (322)
320.30394

>  <Cat> (322)
S1117

>  <Name> (322)
Triciribine (NSC 154020)

>  <Synonyms> (322)
VD-0002, vqd-002, API-2, TCN

>  <Target> (322)
Akt,DNA/RNA Synthesis,HIV

>  <Form> (322)
free base

>  <CAS> (322)
35943-35-2

>  <URL> (322)
http://selleckchem.com/products/Triciribine.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (323)
1442

>  <Formula> (323)
C8H7NO2S

>  <MolWeight> (323)
181.21168

>  <Cat> (323)
S2930

>  <Name> (323)
Pifithrin-¦Ì

>  <Synonyms> (323)
NSC 303580, PFT¦Ì, 2-Phenylethynesulfonamide

>  <Target> (323)
Autophagy,HSP (HSP90),p53

>  <Form> (323)
free base

>  <CAS> (323)
64984-31-2

>  <URL> (323)
http://selleckchem.com/products/pifithrin-u.html

$$$$
Tenatoprazole.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (324)
1480

>  <Formula> (324)
C16H18N4O3S

>  <MolWeight> (324)
346.40412

>  <Cat> (324)
S4212

>  <Name> (324)
Tenatoprazole

>  <Synonyms> (324)
TU-199,STU-Na

>  <Target> (324)
ATPase,Proton Pump

>  <Form> (324)
free base

>  <CAS> (324)
113712-98-4

>  <URL> (324)
http://selleckchem.com/products/tenatoprazole.html

$$$$
Nitenpyram.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (325)
1513

>  <Formula> (325)
C11H15ClN4O2

>  <MolWeight> (325)
270.7154

>  <Cat> (325)
S4422

>  <Name> (325)
Nitenpyram

>  <Synonyms> (325)
Bestguard,Capstar

>  <Target> (325)
AChR,Parasite

>  <Form> (325)
free base

>  <CAS> (325)
150824-47-8

>  <URL> (325)
http://selleckchem.com/products/nitenpyram.html

$$$$
PD128907.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (326)
1515

>  <Formula> (326)
C14H20ClNO3

>  <MolWeight> (326)
285.7665

>  <Cat> (326)
S2168

>  <Name> (326)
PD128907 HCl

>  <Synonyms> (326)
N/A

>  <Target> (326)
Dopamine Receptor

>  <Form> (326)
Hydrochloride

>  <CAS> (326)
112960-16-4

>  <URL> (326)
http://selleckchem.com/products/PD-128907.html

$$$$
(R)-Nepicastat HCL(RS-25560-198).cdx
csChFnd80/03192414582D

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 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (327)
1517

>  <Formula> (327)
C14H16ClF2N3S

>  <MolWeight> (327)
331.8117464

>  <Cat> (327)
S4926

>  <Name> (327)
(R)-Nepicastat HCl

>  <Synonyms> (327)
RS-25560-198 HCl

>  <Target> (327)
Hydroxylase

>  <Form> (327)
Hydrochloride

>  <CAS> (327)
195881-94-8

>  <URL> (327)
http://selleckchem.com/products/r-nepicastat-hcl.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (328)
1532

>  <Formula> (328)
C21H28Cl2N6O2

>  <MolWeight> (328)
467.39202

>  <Cat> (328)
S1096

>  <Name> (328)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (328)
N/A

>  <Target> (328)
HDAC

>  <Form> (328)
Dihydrochloride

>  <CAS> (328)
875320-31-3

>  <URL> (328)
http://selleckchem.com/products/JNJ-26481585.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/03192414582D

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 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (329)
1536

>  <Formula> (329)
C21H20ClNO5

>  <MolWeight> (329)
401.8402

>  <Cat> (329)
S1230

>  <Name> (329)
Flavopiridol (L86-8275)

>  <Synonyms> (329)
NSC 649890 HCl, HMR-1275, Alvocidib

>  <Target> (329)
Autophagy,CDK,HIV

>  <Form> (329)
Free Base

>  <CAS> (329)
146426-40-6

>  <URL> (329)
http://selleckchem.com/products/Flavopiridol.html

$$$$
2,2,2-Tribromoethanol.cdx
csChFnd80/03192414582D

  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> (330)
1540

>  <Formula> (330)
C2H3Br3O

>  <MolWeight> (330)
282.75662

>  <Cat> (330)
S4508

>  <Name> (330)
2,2,2-Tribromoethanol

>  <Synonyms> (330)
TBE, Tribromoethanol

>  <Target> (330)
Others

>  <Form> (330)
free base

>  <CAS> (330)
75-80-9

>  <URL> (330)
http://selleckchem.com/products/2-2-2-tribromoethanol.html

$$$$
6-Benzylaminopurine.cdx
csChFnd80/03192414582D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
>  <Mol_ID> (331)
1544

>  <Formula> (331)
C12H11N5

>  <MolWeight> (331)
225.24924

>  <Cat> (331)
S4511

>  <Name> (331)
6-Benzylaminopurine

>  <Synonyms> (331)
N/A

>  <Target> (331)
ROS

>  <Form> (331)
free base

>  <CAS> (331)
1214-39-7

>  <URL> (331)
http://selleckchem.com/products/6-benzylaminopurine.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/03192414582D

 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
    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  2  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
    6.1075    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (332)
1548

>  <Formula> (332)
C20H19NO4

>  <MolWeight> (332)
337.36916

>  <Cat> (332)
S2857

>  <Name> (332)
(-)-Dizocilpine (MK 801) Maleate

>  <Synonyms> (332)
C13737

>  <Target> (332)
NMDAR

>  <Form> (332)
maleate

>  <CAS> (332)
121917-57-5

>  <URL> (332)
http://selleckchem.com/products/--mk-801-maleate.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/03192414582D

 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
    6.1075    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  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> (333)
1549

>  <Formula> (333)
C20H19NO4

>  <MolWeight> (333)
337.36916

>  <Cat> (333)
S2876

>  <Name> (333)
(+)-Dizocilpine (MK 801) Maleate

>  <Synonyms> (333)
N/A

>  <Target> (333)
NMDAR

>  <Form> (333)
maleate

>  <CAS> (333)
77086-22-7

>  <URL> (333)
http://selleckchem.com/products/mk-801-maleate.html

$$$$
Dehydroacetic acid.cdx
csChFnd80/03192414582D

 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> (334)
1560

>  <Formula> (334)
C8H8O4

>  <MolWeight> (334)
168.14672

>  <Cat> (334)
S4522

>  <Name> (334)
Dehydroacetic acid

>  <Synonyms> (334)
Biocide 470F, Methylacetopyronone

>  <Target> (334)
Bacterial

>  <Form> (334)
free base

>  <CAS> (334)
520-45-6

>  <URL> (334)
http://selleckchem.com/products/dehydroacetic-acid.html

$$$$
Bucetin.cdx
csChFnd80/03192414582D

 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> (335)
1563

>  <Formula> (335)
C12H17NO3

>  <MolWeight> (335)
223.26828

>  <Cat> (335)
S4554

>  <Name> (335)
Bucetin

>  <Synonyms> (335)
N/A

>  <Target> (335)
Others

>  <Form> (335)
free base

>  <CAS> (335)
1083-57-4

>  <URL> (335)
http://selleckchem.com/products/bucetin.html

$$$$
Idramantone.cdx
csChFnd80/03192414582D

 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> (336)
1573

>  <Formula> (336)
C10H14O2

>  <MolWeight> (336)
166.21696

>  <Cat> (336)
S4529

>  <Name> (336)
Idramantone

>  <Synonyms> (336)
Kemantane, 5-Hydroxy-2-adamantanone

>  <Target> (336)
Immunology & Inflammation related

>  <Form> (336)
free base

>  <CAS> (336)
20098-14-0

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

$$$$
Carsalam.cdx
csChFnd80/03192414582D

 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> (337)
1574

>  <Formula> (337)
C8H5NO3

>  <MolWeight> (337)
163.1302

>  <Cat> (337)
S4555

>  <Name> (337)
Carsalam

>  <Synonyms> (337)
Carbonylsalicylamide

>  <Target> (337)
Anti-infection

>  <Form> (337)
free base

>  <CAS> (337)
2037-95-8

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

$$$$
S4587 Dithranol.cdx
csChFnd80/03192414582D

 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> (338)
1593

>  <Formula> (338)
C6H10N4

>  <MolWeight> (338)
138.1704

>  <Cat> (338)
S4587

>  <Name> (338)
Pentylenetetrazol

>  <Synonyms> (338)
Pentylenetetrazole, Metrazole, pentetrazol, pentamethylenetetrazol, Corazol, Cardiazol, PTZ

>  <Target> (338)
GABA Receptor

>  <Form> (338)
Free Base

>  <CAS> (338)
54-95-5

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

$$$$
S4586 4-Chloro-DL-phenylalanine.cdx
csChFnd80/03192414582D

 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> (339)
1594

>  <Formula> (339)
C9H10ClNO2

>  <MolWeight> (339)
199.6342

>  <Cat> (339)
S4586

>  <Name> (339)
4-Chloro-DL-phenylalanine

>  <Synonyms> (339)
Fenclonine, PCPA, CP-10188

>  <Target> (339)
Hydroxylase

>  <Form> (339)
Free Base

>  <CAS> (339)
7424-00-2

>  <URL> (339)
http://selleckchem.com/products/4-chloro-dl-phenylalanine.html

$$$$
S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx
csChFnd80/03192414582D

 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> (340)
1631

>  <Formula> (340)
C14H12O4

>  <MolWeight> (340)
244.24268

>  <Cat> (340)
S4607

>  <Name> (340)
2,2¡ä-Dihydroxy-4-methoxybenzophenone

>  <Synonyms> (340)
Dioxybenzone, Dioxybenzon, Advastab 47, Cyasorb UV 24, Benzophenone-8

>  <Target> (340)
Others

>  <Form> (340)
free base

>  <CAS> (340)
131-53-3

>  <URL> (340)
http://selleckchem.com/products/2-2-dihydroxy-4-methoxybenzophenone.html

$$$$
TH-302.cdx
csChFnd80/03192414582D

 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> (341)
1665

>  <Formula> (341)
C9H16Br2N5O4P

>  <MolWeight> (341)
449.036201

>  <Cat> (341)
S2757

>  <Name> (341)
Evofosfamide (TH-302)

>  <Synonyms> (341)
Evofosfamide

>  <Target> (341)
Others

>  <Form> (341)
free base

>  <CAS> (341)
918633-87-1

>  <URL> (341)
http://selleckchem.com/products/th-302.html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/03192414582D

 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> (342)
1669

>  <Formula> (342)
C10H7NO3

>  <MolWeight> (342)
189.16748

>  <Cat> (342)
S4719

>  <Name> (342)
Kynurenic acid

>  <Synonyms> (342)
Quinurenic acid, Kynurenate

>  <Target> (342)
NMDAR

>  <Form> (342)
free base

>  <CAS> (342)
492-27-3

>  <URL> (342)
http://selleckchem.com/products/kynurenic-acid.html

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/03192414582D

 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> (343)
1670

>  <Formula> (343)
C17H14N2

>  <MolWeight> (343)
246.30646

>  <Cat> (343)
S4728

>  <Name> (343)
3,3'-Diindolylmethane

>  <Synonyms> (343)
DIM

>  <Target> (343)
Androgen Receptor

>  <Form> (343)
free base

>  <CAS> (343)
1968-05-4

>  <URL> (343)
http://selleckchem.com/products/3-3-diindolylmethane.html

$$$$
S4715 Benzamide.cdx
csChFnd80/03192414582D

  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> (344)
1672

>  <Formula> (344)
C7H7NO

>  <MolWeight> (344)
121.13658

>  <Cat> (344)
S4715

>  <Name> (344)
Benzamide

>  <Target> (344)
PARP

>  <Form> (344)
free base

>  <CAS> (344)
55-21-0

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

$$$$
S4710 Picolinamide.cdx
csChFnd80/03192414582D

  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> (345)
1681

>  <Formula> (345)
C6H6N2O

>  <MolWeight> (345)
122.12464

>  <Cat> (345)
S4710

>  <Name> (345)
Picolinamide

>  <Synonyms> (345)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (345)
PARP

>  <Form> (345)
free base

>  <CAS> (345)
1452-77-3

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

$$$$
S4732 MPTP hydrochloride.cdx
csChFnd80/03192414582D

 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
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (346)
1685

>  <Formula> (346)
C12H16ClN

>  <MolWeight> (346)
209.71514

>  <Cat> (346)
S4732

>  <Name> (346)
MPTP hydrochloride

>  <Synonyms> (346)
N/A

>  <Target> (346)
Apoptosis related,Dopamine Receptor

>  <Form> (346)
hydrochloride

>  <CAS> (346)
23007-85-4

>  <URL> (346)
http://selleckchem.com/products/mptp-hydrochloride.html

$$$$

csChFnd80/03192414582D

 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
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   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
    9.3827    4.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (347)
1689

>  <Formula> (347)
C20H30N4O2

>  <MolWeight> (347)
358.4778

>  <Cat> (347)
S1024

>  <Name> (347)
LTI-291

>  <Synonyms> (347)
N/A

>  <Target> (347)
Others

>  <Form> (347)
Free Base

>  <CAS> (347)
1919820-28-2

>  <URL> (347)
http://www.selleck.cn/products/lti-291.html

$$$$
S4747 Jervine.cdx
csChFnd80/03192414582D

 36 41  0  0  0  0  0  0  0  0999 V2000
    8.8342    5.3534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4492    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1465    5.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584    6.6295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4670    4.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    6.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    6.8993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2855    7.6307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1950    6.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623    3.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2548    4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1678    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.7444    9.0055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4942    9.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6934    2.0907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8959    9.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7131    6.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7137    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    3.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178    1.4163    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  1  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
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  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  6  0  0  0
  9 15  1  0  0  0  0
  9 33  1  1  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  6  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
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 15 20  1  0  0  0  0
 16 21  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
 19 23  1  1  0  0  0
 19 20  1  0  0  0  0
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 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  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> (348)
1692

>  <Formula> (348)
C27H39NO3

>  <MolWeight> (348)
425.60346

>  <Cat> (348)
S4747

>  <Name> (348)
Jervine

>  <Synonyms> (348)
11-Ketocyclopamine

>  <Target> (348)
Hedgehog/Smoothened

>  <Form> (348)
free base

>  <CAS> (348)
469-59-0

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

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/03192414582D

 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
    3.6373    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  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
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 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
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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M  END
>  <Mol_ID> (349)
1694

>  <Formula> (349)
C14H12O4

>  <MolWeight> (349)
244.24268

>  <Cat> (349)
S4739

>  <Name> (349)
Oxyresveratrol

>  <Synonyms> (349)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (349)
Tyrosinase

>  <Form> (349)
free base

>  <CAS> (349)
29700-22-9

>  <URL> (349)
http://selleckchem.com/products/oxyresveratrol.html

$$$$
S4743 Wogonin.cdx
csChFnd80/03192414582D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    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> (350)
1699

>  <Formula> (350)
C16H12O5

>  <MolWeight> (350)
284.26348

>  <Cat> (350)
S4743

>  <Name> (350)
Wogonin

>  <Synonyms> (350)
Vogonin

>  <Target> (350)
CDK,Transferase

>  <Form> (350)
free base

>  <CAS> (350)
632-85-9

>  <URL> (350)
http://selleckchem.com/products/wogonin.html

$$$$
S3691 4-Chlorosalicylic acid.cdx
csChFnd80/03192414582D

 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> (351)
1717

>  <Formula> (351)
C7H5ClO3

>  <MolWeight> (351)
172.5658

>  <Cat> (351)
S3691

>  <Name> (351)
4-Chlorosalicylic acid

>  <Synonyms> (351)
4-Chloro-2-hydroxybenzoic acid, 4-chloro salicylic acid

>  <Target> (351)
Tyrosinase

>  <Form> (351)
free base

>  <CAS> (351)
5106-98-9

>  <URL> (351)
http://selleckchem.com/products/4-chlorosalicylic-acid.html

$$$$
S3696 PTP Inhibitor I.cdx
csChFnd80/03192414582D

 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> (352)
1719

>  <Formula> (352)
C8H7BrO2

>  <MolWeight> (352)
215.04398

>  <Cat> (352)
S3696

>  <Name> (352)
PTP Inhibitor I

>  <Synonyms> (352)
¦Á-Bromo-4-hydroxyacetophenone, 2-Bromo-4'-hydroxyacetophenone, 4-Hydroxyphenacyl bromide, SHP-1 Inhibitor II

>  <Target> (352)
phosphatase

>  <Form> (352)
free base

>  <CAS> (352)
2491-38-5

>  <URL> (352)
http://selleckchem.com/products/ptp-inhibitor-i.html

$$$$
S3687 Urea.cdx
csChFnd80/03192414582D

  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> (353)
1724

>  <Formula> (353)
CH4N2O

>  <MolWeight> (353)
60.05526

>  <Cat> (353)
S3687

>  <Name> (353)
Urea

>  <Synonyms> (353)
Carbonyldiamide, Ureophil

>  <Target> (353)
Others

>  <Form> (353)
free base

>  <CAS> (353)
57-13-6

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

$$$$
S3699 2,3-Butanedione-2-monoxime.cdx
csChFnd80/03192414582D

  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> (354)
1725

>  <Formula> (354)
C4H7NO2

>  <MolWeight> (354)
101.10388

>  <Cat> (354)
S3699

>  <Name> (354)
2,3-Butanedione-2-monoxime

>  <Synonyms> (354)
Diacetyl monoxime, Diacetylmonoxime

>  <Target> (354)
MLCK

>  <Form> (354)
free base

>  <CAS> (354)
57-71-6

>  <URL> (354)
http://selleckchem.com/products/2-3-butanedione-2-monoxime.html

$$$$
S3634 6-Hydroxyflavone.cdx
csChFnd80/03192414582D

 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> (355)
1726

>  <Formula> (355)
C15H10O3

>  <MolWeight> (355)
238.2381

>  <Cat> (355)
S3634

>  <Name> (355)
6-Hydroxyflavone (6-HF)

>  <Synonyms> (355)
N/A

>  <Target> (355)
GABA Receptor

>  <Form> (355)
free base

>  <CAS> (355)
6665-83-4

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

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/03192414582D

 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
    6.0623    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3702    6.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 23  1  0  0  0  0
 24 15  1  6  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
  3 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  1  0  0  0
  1 30  1  1  0  0  0
  8 31  1  6  0  0  0
 25 32  1  1  0  0  0
 16 33  1  6  0  0  0
 27 34  1  6  0  0  0
 10 35  1  1  0  0  0
 24 36  1  1  0  0  0
M  END
>  <Mol_ID> (356)
1728

>  <Formula> (356)
C30H52O4

>  <MolWeight> (356)
476.73148

>  <Cat> (356)
S3617

>  <Name> (356)
(20S)-Protopanaxatriol

>  <Synonyms> (356)
g-PPT, 20(S)-APPT

>  <Target> (356)
Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (356)
free base

>  <CAS> (356)
34080-08-5

>  <URL> (356)
http://selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/03192414582D

  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> (357)
1729

>  <Formula> (357)
C5H12N2S2

>  <MolWeight> (357)
164.29218

>  <Cat> (357)
S3633

>  <Name> (357)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (357)
APDC, PDTC, Pyrrolidine dithiocarbamic acid ammonium salt

>  <Target> (357)
NF-¦ÊB

>  <Form> (357)
ammonium salt

>  <CAS> (357)
5108-96-3

>  <URL> (357)
http://selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

$$$$
S3613 Scoparone.cdx
csChFnd80/03192414582D

 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> (358)
1732

>  <Formula> (358)
C11H10O4

>  <MolWeight> (358)
206.1947

>  <Cat> (358)
S3613

>  <Name> (358)
Scoparone

>  <Synonyms> (358)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (358)
Others

>  <Form> (358)
free base

>  <CAS> (358)
120-08-1

>  <URL> (358)
http://selleckchem.com/products/scoparone.html

$$$$
S3629 Syringic acid.cdx
csChFnd80/03192414582D

 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> (359)
1734

>  <Formula> (359)
C9H10O5

>  <MolWeight> (359)
198.1727

>  <Cat> (359)
S3629

>  <Name> (359)
Syringic acid

>  <Synonyms> (359)
3,5-dimethyl ether Gallic Acid, 3,5-dimethoxy-4-hydroxy Benzoic Acid, NSC 2129, SYRA

>  <Target> (359)
Antioxidant

>  <Form> (359)
free base

>  <CAS> (359)
530-57-4

>  <URL> (359)
http://selleckchem.com/products/syringic-acid.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/03192414582D

 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> (360)
1735

>  <Formula> (360)
C9H10O4

>  <MolWeight> (360)
182.1733

>  <Cat> (360)
S3630

>  <Name> (360)
Methyl Vanillate

>  <Synonyms> (360)
N/A

>  <Target> (360)
Wnt/beta-catenin

>  <Form> (360)
free base

>  <CAS> (360)
3943-74-6

>  <URL> (360)
http://selleckchem.com/products/methyl-vanillate.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/03192414582D

 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> (361)
1736

>  <Formula> (361)
C10H13N5O3

>  <MolWeight> (361)
251.24192

>  <Cat> (361)
S3610

>  <Name> (361)
Cordycepin

>  <Synonyms> (361)
3'-Deoxyadenosine

>  <Target> (361)
MMP

>  <Form> (361)
free base

>  <CAS> (361)
73-03-0

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

$$$$
S3624 Quinolinic acid.cdx
csChFnd80/03192414582D

 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> (362)
1738

>  <Formula> (362)
C7H5NO4

>  <MolWeight> (362)
167.1189

>  <Cat> (362)
S3624

>  <Name> (362)
Quinolinic acid

>  <Synonyms> (362)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (362)
NMDAR

>  <Form> (362)
free base

>  <CAS> (362)
89-00-9

>  <URL> (362)
http://selleckchem.com/products/quinolinic-acid.html

$$$$
S3626 Sesamol.cdx
csChFnd80/03192414582D

 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> (363)
1740

>  <Formula> (363)
C7H6O3

>  <MolWeight> (363)
138.12074

>  <Cat> (363)
S3626

>  <Name> (363)
Sesamol

>  <Synonyms> (363)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (363)
Antioxidant

>  <Form> (363)
free base

>  <CAS> (363)
533-31-3

>  <URL> (363)
http://selleckchem.com/products/sesamol.html

$$$$
S3627 Tryptamine.cdx
csChFnd80/03192414582D

 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> (364)
1741

>  <Formula> (364)
C10H12N2

>  <MolWeight> (364)
160.21568

>  <Cat> (364)
S3627

>  <Name> (364)
Tryptamine

>  <Synonyms> (364)
N/A

>  <Target> (364)
TAAR

>  <Form> (364)
free base

>  <CAS> (364)
61-54-1

>  <URL> (364)
http://selleckchem.com/products/tryptamine.html

$$$$
S3702 Dihydrothymine.cdx
csChFnd80/03192414582D

  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> (365)
1743

>  <Formula> (365)
C5H8N2O2

>  <MolWeight> (365)
128.12922

>  <Cat> (365)
S3702

>  <Name> (365)
Dihydrothymine

>  <Synonyms> (365)
N/A

>  <Target> (365)
Nucleoside Analog/Antimetabolite

>  <Form> (365)
free base

>  <CAS> (365)
696-04-8

>  <URL> (365)
http://selleckchem.com/products/dihydrothymine.html

$$$$
S3676 Carbendazim.cdx
csChFnd80/03192414582D

 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> (366)
1748

>  <Formula> (366)
C9H9N3O2

>  <MolWeight> (366)
191.18666

>  <Cat> (366)
S3676

>  <Name> (366)
Carbendazim

>  <Synonyms> (366)
Mercarzole, Carbendazole

>  <Target> (366)
Fungal

>  <Form> (366)
free base

>  <CAS> (366)
10605-21-7

>  <URL> (366)
http://selleckchem.com/products/carbendazim.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/03192414582D

 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> (367)
1750

>  <Formula> (367)
C11H8O3

>  <MolWeight> (367)
188.17942

>  <Cat> (367)
S3661

>  <Name> (367)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (367)
N/A

>  <Target> (367)
PKC

>  <Form> (367)
free base

>  <CAS> (367)
2348-82-5

>  <URL> (367)
http://selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/03192414582D

  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> (368)
1751

>  <Formula> (368)
C3H5NO4

>  <MolWeight> (368)
119.0761

>  <Cat> (368)
S3652

>  <Name> (368)
3-Nitropropionic acid

>  <Synonyms> (368)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (368)
Dehydrogenase

>  <Form> (368)
free base

>  <CAS> (368)
504-88-1

>  <URL> (368)
http://selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3665 Trolox.cdx
csChFnd80/03192414582D

 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> (369)
1755

>  <Formula> (369)
C14H18O4

>  <MolWeight> (369)
250.29032

>  <Cat> (369)
S3665

>  <Name> (369)
Trolox

>  <Synonyms> (369)
N/A

>  <Target> (369)
Vitamin

>  <Form> (369)
free base

>  <CAS> (369)
53188-07-1

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

$$$$
S3660 Uniconazole.cdx
csChFnd80/03192414582D

 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> (370)
1757

>  <Formula> (370)
C15H18ClN3O

>  <MolWeight> (370)
291.77592

>  <Cat> (370)
S3660

>  <Name> (370)
Uniconazole (S 3307D)

>  <Synonyms> (370)
XE 1019D

>  <Target> (370)
P450 (e.g. CYP17)

>  <Form> (370)
free base

>  <CAS> (370)
83657-22-1

>  <URL> (370)
http://selleckchem.com/products/uniconazole.html

$$$$
S3693 2,6-Dihydroxypurine.cdx
csChFnd80/03192414582D

 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> (371)
1759

>  <Formula> (371)
C5H4N4O2

>  <MolWeight> (371)
152.11086

>  <Cat> (371)
S3693

>  <Name> (371)
2,6-Dihydroxypurine

>  <Synonyms> (371)
Xanthine, Isoxanthine

>  <Target> (371)
Others

>  <Form> (371)
free base

>  <CAS> (371)
69-89-6

>  <URL> (371)
http://selleckchem.com/products/2-6-dihydroxypurine.html

$$$$
S3688 2,4-Diamino-6-hydroxypyrimidine.cdx
csChFnd80/03192414582D

  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> (372)
1760

>  <Formula> (372)
C4H6N4O

>  <MolWeight> (372)
126.11664

>  <Cat> (372)
S3688

>  <Name> (372)
2,4-Diamino-6-hydroxypyrimidine

>  <Synonyms> (372)
DAHP

>  <Target> (372)
GTPCH

>  <Form> (372)
free base

>  <CAS> (372)
56-06-4

>  <URL> (372)
http://selleckchem.com/products/2-4-diamino-6-hydroxypyrimidine.html

$$$$
S3651 4-Amino-5-imidazolecarboxamide.cdx
csChFnd80/03192414582D

  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> (373)
1777

>  <Formula> (373)
C4H6N4O

>  <MolWeight> (373)
126.11664

>  <Cat> (373)
S3651

>  <Name> (373)
4-Amino-5-imidazolecarboxamide

>  <Synonyms> (373)
N/A

>  <Target> (373)
Others

>  <Form> (373)
free base

>  <CAS> (373)
360-97-4

>  <URL> (373)
http://selleckchem.com/products/4-amino-5-imidazolecarboxamide.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/03192414582D

 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> (374)
1782

>  <Formula> (374)
C12H11N5O

>  <MolWeight> (374)
241.24864

>  <Cat> (374)
S3658

>  <Name> (374)
O6-Benzylguanine

>  <Synonyms> (374)
O6-BG

>  <Target> (374)
DNA alkylator

>  <Form> (374)
free base

>  <CAS> (374)
19916-73-5

>  <URL> (374)
http://selleckchem.com/products/o6-benzylguanine.html

$$$$
S3695 Cystamine dihydrochloride.cdx
csChFnd80/03192414582D

 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> (375)
1786

>  <Formula> (375)
C4H14Cl2N2S2

>  <MolWeight> (375)
225.20336

>  <Cat> (375)
S3695

>  <Name> (375)
Cystamine dihydrochloride

>  <Synonyms> (375)
Decarboxycystine dihydrochloride, 2-Aminoethyl disulfide dihydrochloride, 2,2'-Dithiobisethanamine dihydrochloride

>  <Target> (375)
Anti-infection

>  <Form> (375)
dihydrochloride

>  <CAS> (375)
56-17-7

>  <URL> (375)
http://selleckchem.com/products/cystamine-dihydrochloride.html

$$$$
S3683 Methylmalonate.cdx
csChFnd80/03192414582D

  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> (376)
1788

>  <Formula> (376)
C4H6O4

>  <MolWeight> (376)
118.08804

>  <Cat> (376)
S3683

>  <Name> (376)
Methylmalonate

>  <Synonyms> (376)
Methylmalonic acid, Isosuccinic Acid, NSC 25201, MMA

>  <Target> (376)
Others

>  <Form> (376)
free base

>  <CAS> (376)
516-05-2

>  <URL> (376)
http://selleckchem.com/products/methylmalonate.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/03192414582D

 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> (377)
1790

>  <Formula> (377)
C7H22Cl3N3

>  <MolWeight> (377)
254.62868

>  <Cat> (377)
S3653

>  <Name> (377)
Spermidine trihydrochloride

>  <Synonyms> (377)
4-Azaoctamethylenediamine trihydrochloride

>  <Target> (377)
Autophagy,NMDAR

>  <Form> (377)
trihydrochloride

>  <CAS> (377)
334-50-9

>  <URL> (377)
http://selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3682 Ethyl 3-Aminobenzoate methanesulfonate.cdx
csChFnd80/03192414582D

 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> (378)
1801

>  <Formula> (378)
C10H15NO5S

>  <MolWeight> (378)
261.2948

>  <Cat> (378)
S3682

>  <Name> (378)
Ethyl 3-Aminobenzoate methanesulfonate

>  <Synonyms> (378)
Ethyl m-Aminobenzoate, NSC 93790, Tricaine methanesulfonate

>  <Target> (378)
Calcium Channel

>  <Form> (378)
methanesulfonate

>  <CAS> (378)
886-86-2

>  <URL> (378)
http://selleckchem.com/products/ethyl-3-aminobenzoate-methanesulfonate.html

$$$$
S3709 Furagin.cdx
csChFnd80/03192414582D

 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> (379)
1806

>  <Formula> (379)
C10H8N4O5

>  <MolWeight> (379)
264.19432

>  <Cat> (379)
S3709

>  <Name> (379)
Furagin

>  <Synonyms> (379)
NF-416, F-35, Akritoin, Furazidin, Furazidine

>  <Target> (379)
Bacterial

>  <Form> (379)
free base

>  <CAS> (379)
1672-88-4

>  <URL> (379)
http://selleckchem.com/products/furagin.html

$$$$
S3679 Flavanone.cdx
csChFnd80/03192414582D

 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> (380)
1812

>  <Formula> (380)
C15H12O2

>  <MolWeight> (380)
224.25458

>  <Cat> (380)
S3679

>  <Name> (380)
Flavanone

>  <Synonyms> (380)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (380)
Antioxidant

>  <Form> (380)
free base

>  <CAS> (380)
487-26-3

>  <URL> (380)
http://selleckchem.com/products/flavanone.html

$$$$
S3680 NLRP3 Inflammasome Inhibitor I.cdx
csChFnd80/03192414582D

 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
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 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 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> (381)
1813

>  <Formula> (381)
C16H17ClN2O4S

>  <MolWeight> (381)
368.83518

>  <Cat> (381)
S3680

>  <Name> (381)
NLRP3 Inflammasome Inhibitor I

>  <Synonyms> (381)
N/A

>  <Target> (381)
NLRP3

>  <Form> (381)
free base

>  <CAS> (381)
16673-34-0

>  <URL> (381)
http://selleckchem.com/products/nlrp3-Inflammasome-inhibitor-i.html

$$$$
S3628 BHQ.cdx
csChFnd80/03192414582D

 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
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    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
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  1  2  1  0  0  0  0
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  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
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  1 11  1  0  0  0  0
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 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> (382)
1815

>  <Formula> (382)
C14H22O2

>  <MolWeight> (382)
222.32328

>  <Cat> (382)
S3628

>  <Name> (382)
BHQ

>  <Synonyms> (382)
2,5-di-t-butyl-1,4-benzohydroquinone

>  <Target> (382)
ADC Cytotoxin,ATPase

>  <Form> (382)
free base

>  <CAS> (382)
88-58-4

>  <URL> (382)
http://selleckchem.com/products/bhq.html

$$$$
S3678 PTP Inhibitor II.cdx
csChFnd80/03192414582D

 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> (383)
1827

>  <Formula> (383)
C9H9BrO2

>  <MolWeight> (383)
229.07056

>  <Cat> (383)
S3678

>  <Name> (383)
PTP Inhibitor II

>  <Synonyms> (383)
NSC 129010, 4-(Bromoacetyl)anisole

>  <Target> (383)
phosphatase

>  <Form> (383)
free base

>  <CAS> (383)
2632-13-5

>  <URL> (383)
http://selleckchem.com/products/ptp-inhibitor-2.html

$$$$
S3686 Thioisonicotinamide.cdx
csChFnd80/03192414582D

  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> (384)
1830

>  <Formula> (384)
C6H6N2S

>  <MolWeight> (384)
138.19024

>  <Cat> (384)
S3686

>  <Name> (384)
Thioisonicotinamide

>  <Synonyms> (384)
Pyridine-4-carbothioamide, Isothionicotinamide, 4-Pyridylthiocarboxamide

>  <Target> (384)
Others

>  <Form> (384)
free base

>  <CAS> (384)
2196-13-6

>  <URL> (384)
http://selleckchem.com/products/thioisonicotinamide.html

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/03192414582D

 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
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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> (385)
1833

>  <Formula> (385)
C19H16O4

>  <MolWeight> (385)
308.32794

>  <Cat> (385)
S3938

>  <Name> (385)
Bisdemethoxycurcumin (BDMC)

>  <Synonyms> (385)
N/A

>  <Target> (385)
Apoptosis related

>  <Form> (385)
free base

>  <CAS> (385)
33171-05-0

>  <URL> (385)
http://selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3939 4'-Methoxyresveratrol.cdx
csChFnd80/03192414582D

 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> (386)
1834

>  <Formula> (386)
C15H14O3

>  <MolWeight> (386)
242.26986

>  <Cat> (386)
S3939

>  <Name> (386)
4'-Methoxyresveratrol

>  <Synonyms> (386)
N/A

>  <Target> (386)
NF-¦ÊB,NLRP3

>  <Form> (386)
free base

>  <CAS> (386)
33626-08-3

>  <URL> (386)
http://selleckchem.com/products/4-methoxyresveratrol.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/03192414582D

 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
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  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> (387)
1835

>  <Formula> (387)
C16H16O4

>  <MolWeight> (387)
272.29584

>  <Cat> (387)
S3940

>  <Name> (387)
3'-Hydroxypterostilbene

>  <Synonyms> (387)
3'-HPT

>  <Target> (387)
ERK,JNK,p38 MAPK,S6 Kinase

>  <Form> (387)
free base

>  <CAS> (387)
475231-21-1

>  <URL> (387)
http://selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/03192414582D

 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> (388)
1836

>  <Formula> (388)
C15H12O4

>  <MolWeight> (388)
256.25338

>  <Cat> (388)
S3941

>  <Name> (388)
Pinocembrin

>  <Synonyms> (388)
Dihydrochrysin, Galangin flavanone, 5,7-Dihydroxyflavanone

>  <Target> (388)
ADC Cytotoxin,Anti-infection

>  <Form> (388)
free base

>  <CAS> (388)
480-39-7

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

$$$$
S3942 Cardamonin.cdx
csChFnd80/03192414582D

 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> (389)
1837

>  <Formula> (389)
C16H14O4

>  <MolWeight> (389)
270.27996

>  <Cat> (389)
S3867

>  <Name> (389)
(E)-Cardamonin

>  <Synonyms> (389)
Alpinetin chalcone, cardamomin

>  <Target> (389)
NF-¦ÊB,TRP Channel

>  <Form> (389)
free base

>  <CAS> (389)
19309-14-9

>  <URL> (389)
http://selleckchem.com/products/e-cardamoni.html

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/03192414582D

 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> (390)
1838

>  <Formula> (390)
C11H12O5

>  <MolWeight> (390)
224.20998

>  <Cat> (390)
S3981

>  <Name> (390)
Sinapinic Acid

>  <Synonyms> (390)
Sinapic acid

>  <Target> (390)
ACE,HDAC

>  <Form> (390)
free base

>  <CAS> (390)
530-59-6

>  <URL> (390)
http://selleckchem.com/products/sinapinic-acid.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/03192414582D

 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> (391)
1842

>  <Formula> (391)
C8H12N2

>  <MolWeight> (391)
136.19428

>  <Cat> (391)
S3956

>  <Name> (391)
Tetramethylpyrazine

>  <Synonyms> (391)
ligustrazine

>  <Target> (391)
Immunology & Inflammation related

>  <Form> (391)
free base

>  <CAS> (391)
1124-11-4

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

$$$$
S3960 Higenamine hydrochloride.cdx
csChFnd80/03192414582D

 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> (392)
1843

>  <Formula> (392)
C16H18ClNO3

>  <MolWeight> (392)
307.77202

>  <Cat> (392)
S3960

>  <Name> (392)
Higenamine hydrochloride

>  <Synonyms> (392)
Norcoclaurine HCl, (+-)-Demethylcoclaurine hydrochloride

>  <Target> (392)
Adrenergic Receptor

>  <Form> (392)
hydrochloride

>  <CAS> (392)
11041-94-4

>  <URL> (392)
http://selleckchem.com/products/higenamine-hydrochloride.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/03192414582D

 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> (393)
1844

>  <Formula> (393)
C6H13NO4

>  <MolWeight> (393)
163.17172

>  <Cat> (393)
S3839

>  <Name> (393)
1-Deoxynojirimycin

>  <Synonyms> (393)
duvoglustat, moranolin

>  <Target> (393)
Carbohydrate Metabolism

>  <Form> (393)
free base

>  <CAS> (393)
19130-96-2

>  <URL> (393)
http://selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/03192414582D

 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> (394)
1848

>  <Formula> (394)
C19H20O5

>  <MolWeight> (394)
328.3591

>  <Cat> (394)
S3819

>  <Name> (394)
Decursinol angelate

>  <Synonyms> (394)
N/A

>  <Target> (394)
PKC

>  <Form> (394)
free base

>  <CAS> (394)
130848-06-5

>  <URL> (394)
http://selleckchem.com/products/decursinol-angelate.html

$$$$
S3820 Dehydroevodiamine hydrochloride.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (395)
1849

>  <Formula> (395)
C19H16ClN3O

>  <MolWeight> (395)
337.80284

>  <Cat> (395)
S3820

>  <Name> (395)
Dehydroevodiamine hydrochloride

>  <Synonyms> (395)
N/A

>  <Target> (395)
AChR

>  <Form> (395)
hydrochloride

>  <CAS> (395)
111664-82-5

>  <URL> (395)
http://selleckchem.com/products/dehydroevodiamine-hydrochloride.html

$$$$
S3823 Schizandrol A.cdx
csChFnd80/03192414582D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (396)
1851

>  <Formula> (396)
C24H32O7

>  <MolWeight> (396)
432.50668

>  <Cat> (396)
S3823

>  <Name> (396)
Schizandrol A

>  <Synonyms> (396)
N/A

>  <Target> (396)
Others

>  <Form> (396)
free base

>  <CAS> (396)
7432-28-2

>  <URL> (396)
http://selleckchem.com/products/schizandrol-a.html

$$$$
S3825 Glycitin.cdx
csChFnd80/03192414582D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (397)
1853

>  <Formula> (397)
C22H22O10

>  <MolWeight> (397)
446.40408

>  <Cat> (397)
S3825

>  <Name> (397)
Glycitin

>  <Synonyms> (397)
Glycitein-7-¦Â-O-glucoside

>  <Target> (397)
Others

>  <Form> (397)
free base

>  <CAS> (397)
40246-10-4

>  <URL> (397)
http://selleckchem.com/products/glycitin.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/03192414582D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (398)
1854

>  <Formula> (398)
C8H10O3

>  <MolWeight> (398)
154.1632

>  <Cat> (398)
S3826

>  <Name> (398)
Hydroxytyrosol

>  <Synonyms> (398)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol; 2-(3,4-Di-hydroxyphenyl)-ethanol

>  <Target> (398)
Others

>  <Form> (398)
free base

>  <CAS> (398)
10597-60-1

>  <URL> (398)
http://selleckchem.com/products/hydroxytyrosol.html

$$$$
S3827 Royal jelly acid.cdx
csChFnd80/03192414582D

 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
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M  END
>  <Mol_ID> (399)
1855

>  <Formula> (399)
C10H18O3

>  <MolWeight> (399)
186.24812

>  <Cat> (399)
S3827

>  <Name> (399)
Royal jelly acid

>  <Synonyms> (399)
10-Hydroxy-trans-2-decenoic acid, 10H2DA

>  <Target> (399)
IFN

>  <Form> (399)
free base

>  <CAS> (399)
14113-05-4

>  <URL> (399)
http://selleckchem.com/products/royal-jelly-acid.html

$$$$
S3828 Orcinol glucoside.cdx
csChFnd80/03192414582D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    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> (400)
1856

>  <Formula> (400)
C13H18O7

>  <MolWeight> (400)
286.27782

>  <Cat> (400)
S3828

>  <Name> (400)
Orcinol glucoside

>  <Synonyms> (400)
Sakakin

>  <Target> (400)
Others

>  <Form> (400)
free base

>  <CAS> (400)
21082-33-7

>  <URL> (400)
http://selleckchem.com/products/orcinol-glucoside.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/03192414582D

 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> (401)
1857

>  <Formula> (401)
C15H20O2

>  <MolWeight> (401)
232.3181

>  <Cat> (401)
S3829

>  <Name> (401)
Isoalantolactone

>  <Synonyms> (401)
N/A

>  <Target> (401)
Apoptosis related,Fungal

>  <CAS> (401)
470-17-7

>  <URL> (401)
http://selleckchem.com/products/isoalantolactone.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/03192414582D

 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> (402)
1861

>  <Formula> (402)
C17H26O4

>  <MolWeight> (402)
294.38594

>  <Cat> (402)
S3836

>  <Name> (402)
6-Gingerol

>  <Synonyms> (402)
N/A

>  <Target> (402)
Apoptosis related

>  <Form> (402)
free base

>  <CAS> (402)
23513-14-6

>  <URL> (402)
http://selleckchem.com/products/6-gingerol.html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/03192414582D

 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
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    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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  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> (403)
1862

>  <Formula> (403)
C20H28O4

>  <MolWeight> (403)
332.43392

>  <Cat> (403)
S3838

>  <Name> (403)
Carnosic acid

>  <Synonyms> (403)
Salvin

>  <Target> (403)
ROS

>  <Form> (403)
free base

>  <CAS> (403)
3650-09-7

>  <URL> (403)
http://selleckchem.com/products/carnosic-acid.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/03192414582D

 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
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   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> (404)
1864

>  <Formula> (404)
C17H24O9

>  <MolWeight> (404)
372.36706

>  <Cat> (404)
S3841

>  <Name> (404)
Eleutheroside B

>  <Synonyms> (404)
syringin, Syringoside, Lilacin

>  <Target> (404)
Immunology & Inflammation related

>  <Form> (404)
free base

>  <CAS> (404)
118-34-3

>  <URL> (404)
http://selleckchem.com/products/eleutheroside-b.html

$$$$
S3962 Dihydroactinidiolide.cdx
csChFnd80/03192414582D

 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> (405)
1867

>  <Formula> (405)
C11H16O2

>  <MolWeight> (405)
180.24354

>  <Cat> (405)
S3962

>  <Name> (405)
Dihydroactinidiolide

>  <Synonyms> (405)
N/A

>  <Target> (405)
Others

>  <Form> (405)
free base

>  <CAS> (405)
17092-92-1

>  <URL> (405)
http://selleckchem.com/products/dihydroactinidiolide.html

$$$$
S3771 Stachydrine.cdx
csChFnd80/03192414582D

 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> (406)
1871

>  <Formula> (406)
C7H13NO2

>  <MolWeight> (406)
143.18362

>  <Cat> (406)
S3771

>  <Name> (406)
Stachydrine

>  <Synonyms> (406)
Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (406)
NF-¦ÊB

>  <Form> (406)
inner salt

>  <CAS> (406)
471-87-4

>  <URL> (406)
http://selleckchem.com/products/stachydrine.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/03192414582D

 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> (407)
1876

>  <Formula> (407)
C8H8O4

>  <MolWeight> (407)
168.14672

>  <Cat> (407)
S3759

>  <Name> (407)
Norcantharidin

>  <Synonyms> (407)
Endothall anhydride

>  <Target> (407)
c-Met,EGFR

>  <Form> (407)
free base

>  <CAS> (407)
29745-04-8

>  <URL> (407)
http://selleckchem.com/products/norcantharidin.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/03192414582D

 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> (408)
1879

>  <Formula> (408)
C10H10O4

>  <MolWeight> (408)
194.184

>  <Cat> (408)
S3764

>  <Name> (408)
Isoferulic Acid

>  <Synonyms> (408)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (408)
Adrenergic Receptor

>  <Form> (408)
free base

>  <CAS> (408)
537-73-5

>  <URL> (408)
http://selleckchem.com/products/isoferulic-acid.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/03192414582D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
 15 26  1  6  0  0  0
M  END
>  <Mol_ID> (409)
1880

>  <Formula> (409)
C16H20O9

>  <MolWeight> (409)
356.3246

>  <Cat> (409)
S3777

>  <Name> (409)
Gentiopicroside

>  <Synonyms> (409)
Gentiopicrin

>  <Target> (409)
P450 (e.g. CYP17)

>  <Form> (409)
free base

>  <CAS> (409)
20831-76-9

>  <URL> (409)
http://selleckchem.com/products/gentiopicroside.html

$$$$
S3784 Obacunone.cdx
csChFnd80/03192414582D

 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
    5.7113    5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1851    1.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    5.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8305    3.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    7.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.0953    9.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    1.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    2.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9344    4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    0.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2  7  1  0  0  0  0
  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> (410)
1883

>  <Formula> (410)
C26H30O7

>  <MolWeight> (410)
454.5122

>  <Cat> (410)
S3784

>  <Name> (410)
Obacunone (AI3-37934)

>  <Synonyms> (410)
CCRIS 8657

>  <Target> (410)
Aromatase,Nrf2

>  <Form> (410)
free base

>  <CAS> (410)
751-03-1

>  <URL> (410)
http://selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/03192414582D

 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
    0.0000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (411)
1884

>  <Formula> (411)
C20H20O4

>  <MolWeight> (411)
324.3704

>  <Cat> (411)
S3786

>  <Name> (411)
Glabridin

>  <Synonyms> (411)
Q-100692, KB-289522, LS-176045

>  <Target> (411)
GABA Receptor,PPAR

>  <Form> (411)
free base

>  <CAS> (411)
59870-68-7

>  <URL> (411)
http://selleckchem.com/products/glabridin.html

$$$$
S3787 Picroside I.cdx
csChFnd80/03192414582D

 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
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   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
   13.3438    4.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1282    3.4866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9238    4.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9297    1.4027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3441    1.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9297    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
  3 25  1  6  0  0  0
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  8 11  1  6  0  0  0
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 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 18  1  0  0  0  0
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 18 22  1  1  0  0  0
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 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
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 33 34  2  0  0  0  0
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 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> (412)
1885

>  <Formula> (412)
C24H28O11

>  <MolWeight> (412)
492.47252

>  <Cat> (412)
S3787

>  <Name> (412)
Picroside I

>  <Synonyms> (412)
6'-Cinnamoylcatalpol

>  <Target> (412)
Anti-infection

>  <Form> (412)
free base

>  <CAS> (412)
27409-30-9

>  <URL> (412)
http://selleckchem.com/products/picroside-i.html

$$$$
S3911 Veratramine.cdx
csChFnd80/03192414582D

 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
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  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> (413)
1887

>  <Formula> (413)
C27H39NO2

>  <MolWeight> (413)
409.60406

>  <Cat> (413)
S3911

>  <Name> (413)
Veratramine

>  <Synonyms> (413)
NSC 17821, NSC 23880

>  <Target> (413)
Sodium Channel

>  <Form> (413)
free base

>  <CAS> (413)
60-70-8

>  <URL> (413)
http://selleckchem.com/products/veratramine.html

$$$$
S3912 Cephalotaxine.cdx
csChFnd80/03192414582D

 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
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    7.0518    6.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3850    3.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  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
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 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> (414)
1888

>  <Formula> (414)
C18H21NO4

>  <MolWeight> (414)
315.36364

>  <Cat> (414)
S3912

>  <Name> (414)
Cephalotaxine

>  <Synonyms> (414)
N/A

>  <Target> (414)
Others

>  <Form> (414)
free base

>  <CAS> (414)
24316-19-6

>  <URL> (414)
http://selleckchem.com/products/cephalotaxine.html

$$$$
S3918 4',7-Dimethoxy-5-Hydroxyflavone.cdx
csChFnd80/03192414582D

 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
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  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
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 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
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 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> (415)
1889

>  <Formula> (415)
C17H14O5

>  <MolWeight> (415)
298.29006

>  <Cat> (415)
S3918

>  <Name> (415)
4',7-Dimethoxy-5-Hydroxyflavone

>  <Synonyms> (415)
apigenin dimethylether; apigenin 7,4'-dimethyl ether; genkwanin 4'-methyl ether; 4',7-dimethylapigenin

>  <Target> (415)
Carbohydrate Metabolism

>  <Form> (415)
free base

>  <CAS> (415)
5128-44-9

>  <URL> (415)
http://selleckchem.com/products/4-7-dimethoxy-5-hydroxyflavone.html

$$$$
S3929 Liquiritigenin.cdx
csChFnd80/03192414582D

 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
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    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> (416)
1890

>  <Formula> (416)
C15H12O4

>  <MolWeight> (416)
256.25338

>  <Cat> (416)
S3929

>  <Name> (416)
Liquiritigenin

>  <Synonyms> (416)
4',7-Dihydroxyflavanone

>  <Target> (416)
Estrogen/progestogen Receptor

>  <Form> (416)
free base

>  <CAS> (416)
578-86-9

>  <URL> (416)
http://selleckchem.com/products/liquiritigenin.html

$$$$
S3757 2'-Deoxyinosine.cdx
csChFnd80/03192414582D

 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> (417)
1896

>  <Formula> (417)
C10H12N4O4

>  <MolWeight> (417)
252.22668

>  <Cat> (417)
S3757

>  <Name> (417)
2'-Deoxyinosine

>  <Synonyms> (417)
Guanine deoxyriboside, Deoxyinosine

>  <Target> (417)
Others

>  <Form> (417)
free base

>  <CAS> (417)
890-38-0

>  <URL> (417)
http://selleckchem.com/products/2-deoxyinosine.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/03192414582D

 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> (418)
1899

>  <Formula> (418)
C18H16O7

>  <MolWeight> (418)
344.31544

>  <Cat> (418)
S3846

>  <Name> (418)
Eupatilin

>  <Synonyms> (418)
NSC 122413

>  <Target> (418)
PPAR

>  <Form> (418)
free base

>  <CAS> (418)
22368-21-4

>  <URL> (418)
http://selleckchem.com/products/eupatilin.html

$$$$
S3848 Hydroxytyrosol Acetate.cdx
csChFnd80/03192414582D

 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> (419)
1900

>  <Formula> (419)
C10H12O4

>  <MolWeight> (419)
196.19988

>  <Cat> (419)
S3848

>  <Name> (419)
Hydroxytyrosol Acetate

>  <Synonyms> (419)
HTy-Ac

>  <Target> (419)
Others

>  <Form> (419)
free base

>  <CAS> (419)
69039-02-7

>  <URL> (419)
http://selleckchem.com/products/hydroxytyrosol-acetate.html

$$$$
S4766 Gibberellic acid.cdx
csChFnd80/03192414582D

 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> (420)
1901

>  <Formula> (420)
C19H22O6

>  <MolWeight> (420)
346.37438

>  <Cat> (420)
S4766

>  <Name> (420)
Gibberellic acid

>  <Synonyms> (420)
Gibberellin, Gibberellin A3, GA3

>  <Target> (420)
Others

>  <Form> (420)
free base

>  <CAS> (420)
77-06-5

>  <URL> (420)
http://selleckchem.com/products/gibberellic-acid.html

$$$$
S3947 Hydroumbellic acid.cdx
csChFnd80/03192414582D

 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> (421)
1903

>  <Formula> (421)
C9H10O4

>  <MolWeight> (421)
182.1733

>  <Cat> (421)
S3947

>  <Name> (421)
Hydroumbellic acid

>  <Synonyms> (421)
2,4-Dihydroxyhydrocinnamic acid

>  <Target> (421)
Others

>  <Form> (421)
free base

>  <CAS> (421)
5631-68-5

>  <URL> (421)
http://selleckchem.com/products/hydroumbellic-acid.html

$$$$
S3812 Monocrotaline.cdx
csChFnd80/03192414582D

 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> (422)
1907

>  <Formula> (422)
C16H23NO6

>  <MolWeight> (422)
325.35692

>  <Cat> (422)
S3812

>  <Name> (422)
Monocrotaline

>  <Synonyms> (422)
Crotaline

>  <Target> (422)
Others

>  <Form> (422)
free base

>  <CAS> (422)
315-22-0

>  <URL> (422)
http://selleckchem.com/products/monocrotaline.html

$$$$
S3886 Quinic acid.cdx
csChFnd80/03192414582D

 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> (423)
1909

>  <Formula> (423)
C7H12O6

>  <MolWeight> (423)
192.16658

>  <Cat> (423)
S3886

>  <Name> (423)
Quinic acid

>  <Synonyms> (423)
Chinic acid, Kinic acid

>  <Target> (423)
NF-¦ÊB

>  <Form> (423)
free base

>  <CAS> (423)
77-95-2

>  <URL> (423)
http://selleckchem.com/products/quinic-acid.html

$$$$
S3888 3,4`,5-Trimethoxy-trans-stilbene.cdx
csChFnd80/03192414582D

 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> (424)
1911

>  <Formula> (424)
C17H18O3

>  <MolWeight> (424)
270.32302

>  <Cat> (424)
S3888

>  <Name> (424)
3,4',5-Trimethoxy-trans-stilbene

>  <Synonyms> (424)
MR-3

>  <Target> (424)
p38 MAPK

>  <Form> (424)
free base

>  <CAS> (424)
22255-22-7

>  <URL> (424)
http://selleckchem.com/products/3-4-5-trimethoxy-trans-stilbene.html

$$$$
S3873 Methyl 4-hydroxycinnamate.cdx
csChFnd80/03192414582D

 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> (425)
1914

>  <Formula> (425)
C10H10O3

>  <MolWeight> (425)
178.1846

>  <Cat> (425)
S3873

>  <Name> (425)
Methyl 4-hydroxycinnamate

>  <Synonyms> (425)
OMpCA

>  <Target> (425)
Others

>  <Form> (425)
free base

>  <CAS> (425)
19367-38-5

>  <URL> (425)
http://selleckchem.com/products/methyl-4-hydroxycinnamate.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/03192414582D

 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> (426)
1915

>  <Formula> (426)
C15H22O2

>  <MolWeight> (426)
234.33398

>  <Cat> (426)
S3874

>  <Name> (426)
Curcumenol

>  <Synonyms> (426)
N/A

>  <Target> (426)
NF-¦ÊB,P450 (e.g. CYP17)

>  <Form> (426)
free base

>  <CAS> (426)
19431-84-6

>  <URL> (426)
http://selleckchem.com/products/curcumenol.html

$$$$
S3875 Alpinetin.cdx
csChFnd80/03192414582D

 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> (427)
1916

>  <Formula> (427)
C16H14O4

>  <MolWeight> (427)
270.27996

>  <Cat> (427)
S3875

>  <Name> (427)
Alpinetin

>  <Synonyms> (427)
N/A

>  <Target> (427)
PPAR

>  <Form> (427)
free base

>  <CAS> (427)
36052-37-6

>  <URL> (427)
http://selleckchem.com/products/alpinetin.html

$$$$
S3877 Lysionotin.cdx
csChFnd80/03192414582D

 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> (428)
1917

>  <Formula> (428)
C18H16O7

>  <MolWeight> (428)
344.31544

>  <Cat> (428)
S3877

>  <Name> (428)
Lysionotin

>  <Synonyms> (428)
N/A

>  <Target> (428)
Immunology & Inflammation related

>  <Form> (428)
free base

>  <CAS> (428)
152743-19-6

>  <URL> (428)
http://selleckchem.com/products/lysionotin.html

$$$$
S3878 Bavachinin.cdx
csChFnd80/03192414582D

 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> (429)
1918

>  <Formula> (429)
C21H22O4

>  <MolWeight> (429)
338.39698

>  <Cat> (429)
S3878

>  <Name> (429)
Bavachinin

>  <Synonyms> (429)
7-O-Methylbavachin

>  <Target> (429)
PPAR

>  <Form> (429)
free base

>  <CAS> (429)
19879-30-2

>  <URL> (429)
http://selleckchem.com/products/bavachinin.html

$$$$
S3884 Jatrorrhizine.cdx
csChFnd80/03192414582D

 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> (430)
1921

>  <Formula> (430)
C20H20NO4+

>  <MolWeight> (430)
338.3771

>  <Cat> (430)
S3884

>  <Name> (430)
Jatrorrhizine

>  <Synonyms> (430)
Neprotin, Yatrorizine

>  <Target> (430)
AChR

>  <Form> (430)
free base

>  <CAS> (430)
3621-38-3

>  <URL> (430)
http://selleckchem.com/products/jatrorrhizine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/03192414582D

 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> (431)
1922

>  <Formula> (431)
C16H18ClNO4

>  <MolWeight> (431)
323.77142

>  <Cat> (431)
S3800

>  <Name> (431)
Lycorine hydrochloride

>  <Synonyms> (431)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochloride

>  <Target> (431)
ADC Cytotoxin,HCV Protease

>  <Form> (431)
hydrochloride

>  <CAS> (431)
2188-68-3

>  <URL> (431)
http://selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3803 Angelic acid.cdx
csChFnd80/03192414582D

  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> (432)
1924

>  <Formula> (432)
C5H8O2

>  <MolWeight> (432)
100.11582

>  <Cat> (432)
S3803

>  <Name> (432)
Angelic acid

>  <Synonyms> (432)
(Z)-2-Methylbut-2-enoic acid

>  <Target> (432)
Others

>  <Form> (432)
free base

>  <CAS> (432)
565-63-9

>  <URL> (432)
http://selleckchem.com/products/angelic-acid.html

$$$$
S3778 Patchouli alcohol.cdx
csChFnd80/03192414582D

 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> (433)
1934

>  <Formula> (433)
C15H26O

>  <MolWeight> (433)
222.36634

>  <Cat> (433)
S3778

>  <Name> (433)
Patchouli alcohol

>  <Synonyms> (433)
(-)-Patchouli Alcohol, Patchoulol, Patchouli camphor

>  <Target> (433)
Fungal

>  <Form> (433)
free base

>  <CAS> (433)
5986-55-0

>  <URL> (433)
http://selleckchem.com/products/patchouli-alcohol.html

$$$$
S3789 Tiglic acid.cdx
csChFnd80/03192414582D

  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> (434)
1936

>  <Formula> (434)
C5H8O2

>  <MolWeight> (434)
100.11582

>  <Cat> (434)
S3789

>  <Name> (434)
Tiglic acid

>  <Synonyms> (434)
Cevadic acid, Sabadillic acid, Tiglinic acid

>  <Target> (434)
Others

>  <Form> (434)
free base

>  <CAS> (434)
80-59-1

>  <URL> (434)
http://selleckchem.com/products/tiglic-acid.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/03192414582D

 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> (435)
1937

>  <Formula> (435)
C8H8O5

>  <MolWeight> (435)
184.14612

>  <Cat> (435)
S3790

>  <Name> (435)
Methyl gallate

>  <Synonyms> (435)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (435)
Immunology & Inflammation related

>  <Form> (435)
free base

>  <CAS> (435)
99-24-1

>  <URL> (435)
http://selleckchem.com/products/methyl-gallate.html

$$$$
S3795 Phloretic acid.cdx
csChFnd80/03192414582D

 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> (436)
1940

>  <Formula> (436)
C9H10O3

>  <MolWeight> (436)
166.1739

>  <Cat> (436)
S3795

>  <Name> (436)
Phloretic acid

>  <Synonyms> (436)
Desaminotyrosine, Hydro-p-coumaric acid, Phloretate, 3-(4-Hydroxyphenyl)propanoic acid

>  <Target> (436)
Others

>  <Form> (436)
free base

>  <CAS> (436)
501-97-3

>  <URL> (436)
http://selleckchem.com/products/phloretic-acid.html

$$$$
S3797 Helicide.cdx
csChFnd80/03192414582D

 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> (437)
1942

>  <Formula> (437)
C13H16O7

>  <MolWeight> (437)
284.26194

>  <Cat> (437)
S3797

>  <Name> (437)
Helicide

>  <Synonyms> (437)
4-formylphenyl-O-¦Â-d-allopyranoside

>  <Target> (437)
Others

>  <Form> (437)
free base

>  <CAS> (437)
80154-34-3

>  <URL> (437)
http://selleckchem.com/products/helicide.html

$$$$
S3799 Gentisic acid.cdx
csChFnd80/03192414582D

 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> (438)
1943

>  <Formula> (438)
C7H6O4

>  <MolWeight> (438)
154.12014

>  <Cat> (438)
S3799

>  <Name> (438)
Gentisic acid

>  <Synonyms> (438)
DHB, 2,5-dihydroxybenzoic acid, 5-Hydroxysalicylic acid, Gentianic acid, Carboxyhydroquinone, Hydroquinonecarboxylic acid

>  <Target> (438)
Immunology & Inflammation related

>  <Form> (438)
free base

>  <CAS> (438)
490-79-9

>  <URL> (438)
http://selleckchem.com/products/gentisic-acid.html

$$$$

csChFnd80/03192414582D

 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> (439)
1944

>  <Formula> (439)
C20H30O5

>  <MolWeight> (439)
350.4492

>  <Cat> (439)
S3920

>  <Name> (439)
7¦Â-Hydroxylathyrol

>  <Synonyms> (439)
7beta-Hydroxylathyrol, 7-Hydroxylathyrol

>  <Target> (439)
Others

>  <Form> (439)
free base

>  <CAS> (439)
34208-98-5

>  <URL> (439)
http://selleckchem.com/products/7-beta-hydroxylathyrol.html

$$$$
S4802 6-Methylcoumarin.cdx
csChFnd80/03192414582D

 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> (440)
1954

>  <Formula> (440)
C10H8O2

>  <MolWeight> (440)
160.16932

>  <Cat> (440)
S4802

>  <Name> (440)
6-Methylcoumarin

>  <Synonyms> (440)
Toncarine

>  <Target> (440)
Others

>  <Form> (440)
free base

>  <CAS> (440)
92-48-8

>  <URL> (440)
http://selleckchem.com/products/6-methylcoumarin.html

$$$$
LY2109761.cdx
csChFnd80/03192414582D

 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> (441)
1955

>  <Formula> (441)
C26H27N5O2

>  <MolWeight> (441)
441.52488

>  <Cat> (441)
S2704

>  <Name> (441)
LY2109761

>  <Synonyms> (441)
N/A

>  <Target> (441)
Apoptosis related,Autophagy,TGF-beta/Smad

>  <Form> (441)
Free Base

>  <CAS> (441)
700874-71-1

>  <URL> (441)
http://selleckchem.com/products/ly2109761.html

$$$$
INCB28060.cdx
csChFnd80/03192414582D

 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
    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
    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
    2.4249    2.8000    0.0000 C   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
    0.0000    4.2000    0.0000 N   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
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    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
   10.2512    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7822    4.7401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6633    3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1615    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7788    2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    3.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5150    2.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6339    4.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1356    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5184    5.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3994    4.5211    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 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  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
 28 29  2  0  0  0  0
 20 29  1  0  0  0  0
 24 29  1  0  0  0  0
 19 26  1  0  0  0  0
 18 19  1  0  0  0  0
  5 15  1  0  0  0  0
  9 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
>  <Mol_ID> (442)
1956

>  <Formula> (442)
C23H17FN6O

>  <MolWeight> (442)
412.4190832

>  <Cat> (442)
S2788

>  <Name> (442)
Capmatinib (INCB28060)

>  <Synonyms> (442)
INC280, NVP-INC280

>  <Target> (442)
Apoptosis related,c-Met,Wnt/beta-catenin

>  <Form> (442)
Free Base

>  <CAS> (442)
1029712-80-8

>  <URL> (442)
http://selleckchem.com/products/incb28060.html

$$$$
Aloperine.cdx
csChFnd80/03192414582D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    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
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 11 18  1  1  0  0  0
  9 19  1  1  0  0  0
  7 20  1  1  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (443)
1958

>  <Formula> (443)
C15H24N2

>  <MolWeight> (443)
232.36446

>  <Cat> (443)
S2420

>  <Name> (443)
Aloperine

>  <Synonyms> (443)
N/A

>  <Target> (443)
Antiviral,Bacterial

>  <Form> (443)
Free Base

>  <CAS> (443)
56293-29-9

>  <URL> (443)
http://selleckchem.com/products/aloperine.html

$$$$
LY364947.cdx
csChFnd80/03192414582D

 21 24  0  0  0  0  0  0  0  0999 V2000
    2.2347    0.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    4.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    5.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    4.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    3.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7539    5.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    1.2124    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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 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 16  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (444)
1959

>  <Formula> (444)
C17H12N4

>  <MolWeight> (444)
272.30398

>  <Cat> (444)
S2805

>  <Name> (444)
LY364947

>  <Synonyms> (444)
HTS 466284

>  <Target> (444)
Casein Kinase,Mixed Lineage Kinase,RIP kinase,TGF-beta/Smad

>  <Form> (444)
Free Base

>  <CAS> (444)
396129-53-6

>  <URL> (444)
http://selleckchem.com/products/ly364947.html

$$$$
TG 100713.cdx
csChFnd80/03192414582D

 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
    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
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    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
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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
  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
 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
  7 16  2  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  8 18  1  0  0  0  0
  3 13  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
>  <Mol_ID> (445)
1966

>  <Formula> (445)
C12H10N6O

>  <MolWeight> (445)
254.2474

>  <Cat> (445)
S2870

>  <Name> (445)
TG100713

>  <Synonyms> (445)
N/A

>  <Target> (445)
PI3K

>  <Form> (445)
Free Base

>  <CAS> (445)
925705-73-3

>  <URL> (445)
http://selleckchem.com/products/tg-100713.html

$$$$
KY02111.cdx
csChFnd80/03192414582D

 25 27  0  0  0  0  0  0  0  0999 V2000
   11.7779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4152    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (446)
1969

>  <Formula> (446)
C18H17ClN2O3S

>  <MolWeight> (446)
376.85718

>  <Cat> (446)
S7096

>  <Name> (446)
KY02111

>  <Synonyms> (446)
N/A

>  <Target> (446)
Wnt/beta-catenin

>  <Form> (446)
free base

>  <CAS> (446)
1118807-13-8

>  <URL> (446)
http://selleckchem.com/products/ky02111.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (447)
1971

>  <Formula> (447)
C18H18N2O4

>  <MolWeight> (447)
326.34652

>  <Cat> (447)
S8043

>  <Name> (447)
Scriptaid

>  <Synonyms> (447)
GCK 1026

>  <Target> (447)
HDAC

>  <Form> (447)
free base

>  <CAS> (447)
287383-59-9

>  <URL> (447)
http://selleckchem.com/products/scriptaid.html

$$$$
PP2.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (448)
1972

>  <Formula> (448)
C15H16ClN5

>  <MolWeight> (448)
301.77404

>  <Cat> (448)
S7008

>  <Name> (448)
PP2

>  <Synonyms> (448)
AG 1879,AGL 1879

>  <Target> (448)
Src

>  <Form> (448)
free base

>  <CAS> (448)
172889-27-9

>  <URL> (448)
http://selleckchem.com/products/pp2.html

$$$$
PD168393.cdx
csChFnd80/03192414582D

 23 25  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> (449)
1973

>  <Formula> (449)
C17H13BrN4O

>  <MolWeight> (449)
369.21532

>  <Cat> (449)
S7039

>  <Name> (449)
PD168393

>  <Synonyms> (449)
N/A

>  <Target> (449)
EGFR

>  <Form> (449)
free base

>  <CAS> (449)
194423-15-9

>  <URL> (449)
http://selleckchem.com/products/pd168393.html

$$$$
VU 0364439.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (450)
1974

>  <Formula> (450)
C18H13Cl2N3O3S

>  <MolWeight> (450)
422.28512

>  <Cat> (450)
S8035

>  <Name> (450)
VU 0364439

>  <Synonyms> (450)
N/A

>  <Target> (450)
GluR

>  <Form> (450)
Free Base

>  <CAS> (450)
1246086-78-1

>  <URL> (450)
http://selleckchem.com/products/vu-0364439.html

$$$$
P505-15.cdx
csChFnd80/03192414582D

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   12.1201    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2077    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6077    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0403    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262    1.7825    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
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  1  0  0  0
M  END
>  <Mol_ID> (451)
1975

>  <Formula> (451)
C19H24ClN9O

>  <MolWeight> (451)
429.90656

>  <Cat> (451)
S8032

>  <Name> (451)
PRT062607 (P505-15) HCl

>  <Synonyms> (451)
BIIB057, PRT-2607

>  <Target> (451)
FAK,FLT3,Mixed Lineage Kinase,PAK,Pyk2,Src,Syk

>  <Form> (451)
Hydrochloride

>  <CAS> (451)
1370261-97-4

>  <URL> (451)
http://selleckchem.com/products/prt062607-p505-15-hcl.html

$$$$
10058-F4.cdx
csChFnd80/03192414582D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    1.8093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.0621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    1.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.1676    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  2  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <Mol_ID> (452)
1976

>  <Formula> (452)
C12H11NOS2

>  <MolWeight> (452)
249.35184

>  <Cat> (452)
S7153

>  <Name> (452)
10058-F4

>  <Synonyms> (452)
N/A

>  <Target> (452)
Apoptosis related,Autophagy,Myc

>  <Form> (452)
free base

>  <CAS> (452)
403811-55-2

>  <URL> (452)
http://selleckchem.com/products/10058-f4.html

$$$$
Batimastat (BB-94).cdx
csChFnd80/03192414582D

 32 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    1.3361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    4.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1233    6.3686    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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
  3 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  5  6  1  1  0  0  0
  7 24  2  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
  9 10  1  6  0  0  0
M  END
>  <Mol_ID> (453)
1977

>  <Formula> (453)
C23H31N3O4S2

>  <MolWeight> (453)
477.63994

>  <Cat> (453)
S7155

>  <Name> (453)
Batimastat (BB-94)

>  <Synonyms> (453)
N/A

>  <Target> (453)
MMP

>  <Form> (453)
free base

>  <CAS> (453)
130370-60-4

>  <URL> (453)
http://selleckchem.com/products/bb-94.html

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/03192414582D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    0.2683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    2.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    3.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5715    4.1640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5082    3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    1.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8777    3.4147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0041    5.4955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    6.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999    7.8674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8144    2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    8.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    8.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020    9.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652   10.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6714    9.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    8.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611    7.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    9.6571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    9.3660    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (454)
1978

>  <Formula> (454)
C20H28N4O4

>  <MolWeight> (454)
388.46072

>  <Cat> (454)
S7157

>  <Name> (454)
Ilomastat

>  <Synonyms> (454)
GM6001, Galardin

>  <Target> (454)
MMP

>  <Form> (454)
free base

>  <CAS> (454)
142880-36-2

>  <URL> (454)
http://selleckchem.com/products/gm6001.html

$$$$
p276-00.cdx
csChFnd80/03192414582D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 Cl  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
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4030    6.4132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9704    7.7447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7299    5.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7667    6.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    8.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0098    1.5531    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 10 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  1  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 21 17  1  6  0  0  0
M  END
>  <Mol_ID> (455)
1981

>  <Formula> (455)
C21H21Cl2NO5

>  <MolWeight> (455)
438.30114

>  <Cat> (455)
S8058

>  <Name> (455)
Riviciclib hydrochloride (P276-00)

>  <Synonyms> (455)
N/A

>  <Target> (455)
Apoptosis related,CDK

>  <Form> (455)
hydrochloride

>  <CAS> (455)
920113-03-7

>  <URL> (455)
http://selleckchem.com/products/p276-00.html

$$$$
PP1.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (456)
1982

>  <Formula> (456)
C16H19N5

>  <MolWeight> (456)
281.35556

>  <Cat> (456)
S7060

>  <Name> (456)
PP1

>  <Synonyms> (456)
AGL 1872, EI 275

>  <Target> (456)
Src

>  <Form> (456)
free base

>  <CAS> (456)
172889-26-8

>  <URL> (456)
http://selleckchem.com/products/pp1.html

$$$$
TCID.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (457)
1988

>  <Formula> (457)
C9H2Cl4O2

>  <MolWeight> (457)
283.92298

>  <Cat> (457)
S7140

>  <Name> (457)
TCID

>  <Synonyms> (457)
N/A

>  <Target> (457)
DUB

>  <Form> (457)
free base

>  <CAS> (457)
30675-13-9

>  <URL> (457)
http://selleckchem.com/products/tcid.html

$$$$
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csChFnd80/03192414582D

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M  END
>  <Mol_ID> (458)
1989

>  <Formula> (458)
C11H17N5O2

>  <MolWeight> (458)
251.28498

>  <Cat> (458)
S7114

>  <Name> (458)
NU6027

>  <Synonyms> (458)
N/A

>  <Target> (458)
CDK

>  <Form> (458)
free base

>  <CAS> (458)
220036-08-8

>  <URL> (458)
http://selleckchem.com/products/nu6027.html

$$$$
IU1.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (459)
1990

>  <Formula> (459)
C18H21FN2O

>  <MolWeight> (459)
300.3705432

>  <Cat> (459)
S7134

>  <Name> (459)
IU1

>  <Synonyms> (459)
N/A

>  <Target> (459)
Autophagy,DUB

>  <Form> (459)
free base

>  <CAS> (459)
314245-33-5

>  <URL> (459)
http://selleckchem.com/products/iu1.html

$$$$
SANT-1.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (460)
1991

>  <Formula> (460)
C23H27N5

>  <MolWeight> (460)
373.49398

>  <Cat> (460)
S7092

>  <Name> (460)
SANT-1

>  <Synonyms> (460)
N/A

>  <Target> (460)
Hedgehog/Smoothened

>  <Form> (460)
free base

>  <CAS> (460)
304909-07-7

>  <URL> (460)
http://selleckchem.com/products/sant-1.html

$$$$
LDN-57444.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (461)
2000

>  <Formula> (461)
C17H11Cl3N2O3

>  <MolWeight> (461)
397.63984

>  <Cat> (461)
S7135

>  <Name> (461)
LDN-57444

>  <Synonyms> (461)
N/A

>  <Target> (461)
DUB

>  <Form> (461)
free base

>  <CAS> (461)
668467-91-2

>  <URL> (461)
http://selleckchem.com/products/ldn-57444.html

$$$$
RKI-1447.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (462)
2001

>  <Formula> (462)
C16H14N4O2S

>  <MolWeight> (462)
326.37296

>  <Cat> (462)
S7195

>  <Name> (462)
RKI-1447

>  <Synonyms> (462)
N/A

>  <Target> (462)
ROCK

>  <Form> (462)
free base

>  <CAS> (462)
1342278-01-6

>  <URL> (462)
http://selleckchem.com/products/rki-1447.html

$$$$
AGI5198.cdx
csChFnd80/03192414582D

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 25 20  1  0  0  0  0
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 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (463)
2002

>  <Formula> (463)
C27H31FN4O2

>  <MolWeight> (463)
462.5590432

>  <Cat> (463)
S7185

>  <Name> (463)
AGI-5198

>  <Synonyms> (463)
IDH-C35

>  <Target> (463)
Dehydrogenase

>  <Form> (463)
free base

>  <CAS> (463)
1355326-35-0

>  <URL> (463)
http://selleckchem.com/products/agi-5198.html

$$$$
untitled.cdx
csChFnd80/03192414582D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.4834    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (464)
2003

>  <Formula> (464)
C24H25ClN6O

>  <MolWeight> (464)
448.9479

>  <Cat> (464)
S7106

>  <Name> (464)
AZD3463

>  <Synonyms> (464)
N/A

>  <Target> (464)
ALK,Apoptosis related,Autophagy,IGF-1R

>  <Form> (464)
free base

>  <CAS> (464)
1356962-20-3

>  <URL> (464)
http://selleckchem.com/products/azd3463.html

$$$$
P005091(P5091) .cdx
csChFnd80/03192414582D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (465)
2004

>  <Formula> (465)
C12H7Cl2NO3S2

>  <MolWeight> (465)
348.22488

>  <Cat> (465)
S7132

>  <Name> (465)
P5091 (P005091)

>  <Synonyms> (465)
N/A

>  <Target> (465)
DUB

>  <Form> (465)
free base

>  <CAS> (465)
882257-11-6

>  <URL> (465)
http://selleckchem.com/products/p5091-p005091.html

$$$$
S4806 Potassium 1-Naphthaleneacetate.cdx
csChFnd80/03192414582D

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    6.7372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1652    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  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  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (466)
2005

>  <Formula> (466)
C12H9KO2

>  <MolWeight> (466)
224.29696

>  <Cat> (466)
S4806

>  <Name> (466)
Potassium 1-Naphthaleneacetate

>  <Synonyms> (466)
KANU, Potassium alpha-naphthylacetate, ¦Á-Naphthaleneacetic Acid Potassium Salt, 1-NAA Potassium Salt

>  <Target> (466)
Fungal

>  <Form> (466)
potassium salt

>  <CAS> (466)
15165-79-4

>  <URL> (466)
http://selleckchem.com/products/potassium-1-naphthaleneacetate.html

$$$$
S3908 4'-Demethylpodophyllotoxin.cdx
csChFnd80/03192414582D

 31 35  0  0  0  0  0  0  0  0999 V2000
    5.8013    5.6099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5874    6.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    6.3236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7754    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    7.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    7.7066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3627    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    8.4107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3519    8.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    6.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (467)
2010

>  <Formula> (467)
C21H20O8

>  <MolWeight> (467)
400.3787

>  <Cat> (467)
S3908

>  <Name> (467)
4'-Demethylpodophyllotoxin

>  <Synonyms> (467)
N/A

>  <Target> (467)
Others

>  <Form> (467)
free base

>  <CAS> (467)
40505-27-9

>  <URL> (467)
http://selleckchem.com/products/4-demethylpodophyllotoxin.html

$$$$
S3910 4',7-Dimethoxyisoflavone.cdx
csChFnd80/03192414582D

 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> (468)
2012

>  <Formula> (468)
C17H14O4

>  <MolWeight> (468)
282.29066

>  <Cat> (468)
S3910

>  <Name> (468)
4',7-Dimethoxyisoflavone

>  <Synonyms> (468)
N/A

>  <Target> (468)
Fungal

>  <Form> (468)
free base

>  <CAS> (468)
1157-39-7

>  <URL> (468)
http://selleckchem.com/products/4-7-dimethoxyisoflavone.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/03192414582D

 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> (469)
2016

>  <Formula> (469)
C21H20O8

>  <MolWeight> (469)
400.3787

>  <Cat> (469)
S2254

>  <Name> (469)
4-Demethylepipodophyllotoxin(NSC-122819,VM-26)

>  <Synonyms> (469)
DMEP

>  <Target> (469)
Microtubule Associated

>  <Form> (469)
free base

>  <CAS> (469)
6559-91-7

>  <URL> (469)
http://selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3862 Gallic acid trimethyl ether.cdx
csChFnd80/03192414582D

 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> (470)
2017

>  <Formula> (470)
C10H12O5

>  <MolWeight> (470)
212.19928

>  <Cat> (470)
S3862

>  <Name> (470)
Gallic acid trimethyl ether

>  <Synonyms> (470)
Eudesmic acid, Tri-O-methylgallic acid, Benzoic acid, 3,4,5-Trimethoxybenzoic acid

>  <Target> (470)
Others

>  <Form> (470)
free base

>  <CAS> (470)
118-41-2

>  <URL> (470)
http://selleckchem.com/products/gallic-acid-trimethyl-ether.html

$$$$
S3863 Methyl EudesMate.cdx
csChFnd80/03192414582D

 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> (471)
2018

>  <Formula> (471)
C11H14O5

>  <MolWeight> (471)
226.22586

>  <Cat> (471)
S3863

>  <Name> (471)
Methyl EudesMate

>  <Synonyms> (471)
3,4,5-Trimethoxybenzoic acid methyl ester; Trimethylgallic acid methyl ester; Methyl tri-O-methylgallate; Methyl gallate trimethyl ether

>  <Target> (471)
Others

>  <Form> (471)
free base

>  <CAS> (471)
1916-07-0

>  <URL> (471)
http://selleckchem.com/products/methyl-eudesMate.html

$$$$
S3865 Taurochenodeoxycholic acid.cdx
csChFnd80/03192414582D

 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> (472)
2020

>  <Formula> (472)
C26H45NO6S

>  <MolWeight> (472)
499.7036

>  <Cat> (472)
S3865

>  <Name> (472)
Taurochenodeoxycholic acid

>  <Synonyms> (472)
Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine

>  <Target> (472)
Caspase,TNF-alpha

>  <Form> (472)
free base

>  <CAS> (472)
516-35-8

>  <URL> (472)
http://selleckchem.com/products/taurochenodeoxycholic-acid.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/03192414582D

 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> (473)
2023

>  <Formula> (473)
C8H8O4

>  <MolWeight> (473)
168.14672

>  <Cat> (473)
S3869

>  <Name> (473)
Methyl protocatechuate

>  <Synonyms> (473)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester; Protocatechuic Acid Methyl Ester

>  <Target> (473)
Others

>  <Form> (473)
free base

>  <CAS> (473)
2150-43-8

>  <URL> (473)
http://selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/03192414582D

 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> (474)
2024

>  <Formula> (474)
C7H14O6

>  <MolWeight> (474)
194.18246

>  <Cat> (474)
S3870

>  <Name> (474)
D-Pinitol

>  <Synonyms> (474)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (474)
Influenza Virus

>  <Form> (474)
free base

>  <CAS> (474)
10284-63-6

>  <URL> (474)
http://selleckchem.com/products/d-pinitol.html

$$$$
S3855 Ethyl ferulate.cdx
csChFnd80/03192414582D

 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> (475)
2029

>  <Formula> (475)
C12H14O4

>  <MolWeight> (475)
222.23716

>  <Cat> (475)
S3855

>  <Name> (475)
Ethyl ferulate

>  <Synonyms> (475)
Ferulic acid ethyl ester, Ethyl 4'-hydroxy-3'-methoxycinnamate, Ethyl 3-(4-hydroxy-3-methoxyphenyl)acrylate

>  <Target> (475)
Others

>  <Form> (475)
free base

>  <CAS> (475)
4046-02-0

>  <URL> (475)
http://selleckchem.com/products/ethyl-ferulate.html

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/03192414582D

  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> (476)
2031

>  <Formula> (476)
C7H8O2

>  <MolWeight> (476)
124.13722

>  <Cat> (476)
S3857

>  <Name> (476)
4-Hydroxybenzyl alcohol

>  <Synonyms> (476)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (476)
Apoptosis related

>  <Form> (476)
free base

>  <CAS> (476)
623-05-2

>  <URL> (476)
http://selleckchem.com/products/4-hydroxybenzyl-alcohol.html

$$$$
S3859 Vanillyl Alcohol.cdx
csChFnd80/03192414582D

 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> (477)
2033

>  <Formula> (477)
C8H10O3

>  <MolWeight> (477)
154.1632

>  <Cat> (477)
S3859

>  <Name> (477)
Vanillyl Alcohol

>  <Synonyms> (477)
4-Hydroxy-3-methoxybenzyl alcohol, Vanillin alcohol, Vanillic alcohol, 3-Methoxy-4-hydroxybenzyl alcohol, 4-Hydroxy-3-methoxybenzenemethanol

>  <Target> (477)
Others

>  <Form> (477)
free base

>  <CAS> (477)
498-00-0

>  <URL> (477)
http://selleckchem.com/products/vanillyl-alcohol.html

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/03192414582D

 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
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  1  2  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (478)
2034

>  <Formula> (478)
C30H50O5

>  <MolWeight> (478)
490.715

>  <Cat> (478)
S3894

>  <Name> (478)
Cycloastragenol

>  <Synonyms> (478)
CAG, TA-65, Cyclogalegigenin, Astramembrangenin

>  <Target> (478)
Telomerase

>  <Form> (478)
free base

>  <CAS> (478)
84605-18-5

>  <URL> (478)
http://selleckchem.com/products/cycloastragenol.html

$$$$
S3896 DACH-BOC.cdx
csChFnd80/03192414582D

 15 15  0  0  0  0  0  0  0  0999 V2000
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    0.0001    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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
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 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
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  6 15  1  0  0  0  0
M  END
>  <Mol_ID> (479)
2036

>  <Formula> (479)
C11H22N2O2

>  <MolWeight> (479)
214.30458

>  <Cat> (479)
S3896

>  <Name> (479)
(1R,2R)-trans-N-Boc-1,2-cyclohexanediamine

>  <Synonyms> (479)
N/A

>  <Target> (479)
Others

>  <Form> (479)
free base

>  <CAS> (479)
146504-07-6

>  <URL> (479)
http://selleckchem.com/products/1r-2r-trans-n-boc-1-2-cyclohexanediamine.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/03192414582D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    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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  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
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 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
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 14 18  1  0  0  0  0
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 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (480)
2037

>  <Formula> (480)
C21H24O6

>  <MolWeight> (480)
372.41166

>  <Cat> (480)
S3897

>  <Name> (480)
(-)-Arctigenin

>  <Synonyms> (480)
N/A

>  <Target> (480)
Influenza Virus

>  <Form> (480)
free base

>  <CAS> (480)
7770-78-7

>  <URL> (480)
http://selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3903 Lycorine.cdx
csChFnd80/03192414582D

 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
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    3.3668    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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 13 20  1  1  0  0  0
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 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (481)
2042

>  <Formula> (481)
C16H17NO4

>  <MolWeight> (481)
287.31048

>  <Cat> (481)
S3903

>  <Name> (481)
Lycorine

>  <Synonyms> (481)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (481)
AChR

>  <Form> (481)
free base

>  <CAS> (481)
476-28-8

>  <URL> (481)
http://selleckchem.com/products/lycorine.html

$$$$
S3904 Isoimperatorin.cdx
csChFnd80/03192414582D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 11 16  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (482)
2043

>  <Formula> (482)
C16H14O4

>  <MolWeight> (482)
270.27996

>  <Cat> (482)
S3904

>  <Name> (482)
Isoimperatorin

>  <Synonyms> (482)
N/A

>  <Target> (482)
AChR

>  <Form> (482)
free base

>  <CAS> (482)
482-45-1

>  <URL> (482)
http://selleckchem.com/products/isoimperatorin.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/03192414582D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.3124    5.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5002    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1010    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3124    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    3.0031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8896    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    5.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    6.4922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3124    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.3013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6782    4.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    7.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500    7.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    3.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  1  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  1 25  1  1  0  0  0
M  END
>  <Mol_ID> (483)
2044

>  <Formula> (483)
C20H30O3

>  <MolWeight> (483)
318.4504

>  <Cat> (483)
S3905

>  <Name> (483)
Iso-Steviol

>  <Synonyms> (483)
N/A

>  <Target> (483)
Others

>  <Form> (483)
free base

>  <CAS> (483)
27975-19-5

>  <URL> (483)
http://selleckchem.com/products/iso-steviol.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/03192414582D

 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> (484)
2046

>  <Formula> (484)
C10H12O2

>  <MolWeight> (484)
164.20108

>  <Cat> (484)
S4761

>  <Name> (484)
Thymoquinone

>  <Synonyms> (484)
N/A

>  <Target> (484)
Immunology & Inflammation related

>  <Form> (484)
free base

>  <CAS> (484)
490-91-5

>  <URL> (484)
http://selleckchem.com/products/thymoquinone.html

$$$$
S3816 Dehydroevodiamine.cdx
csChFnd80/03192414582D

 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> (485)
2047

>  <Formula> (485)
C19H15N3O

>  <MolWeight> (485)
301.3419

>  <Cat> (485)
S3816

>  <Name> (485)
Dehydroevodiamine

>  <Synonyms> (485)
DHED

>  <Target> (485)
COX,NF-¦ÊB,PGES,ROS

>  <Form> (485)
inner salt

>  <CAS> (485)
67909-49-3

>  <URL> (485)
http://selleckchem.com/products/dehydroevodiamine.html

$$$$
S4789 5-Acetylsalicylic acid.cdx
csChFnd80/03192414582D

 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> (486)
2049

>  <Formula> (486)
C9H8O4

>  <MolWeight> (486)
180.15742

>  <Cat> (486)
S4789

>  <Name> (486)
5-Acetylsalicylic acid

>  <Synonyms> (486)
5-acetyl-2-hydroxybenzoic acid

>  <Target> (486)
Immunology & Inflammation related

>  <Form> (486)
free base

>  <CAS> (486)
13110-96-8

>  <URL> (486)
http://selleckchem.com/products/5-acetylsalicylic-acid.html

$$$$
S4790 3-Hydroxyflavone.cdx
csChFnd80/03192414582D

 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> (487)
2050

>  <Formula> (487)
C15H10O3

>  <MolWeight> (487)
238.2381

>  <Cat> (487)
S4790

>  <Name> (487)
3-Hydroxyflavone

>  <Synonyms> (487)
Flavon-3-ol, 3-HF, 3-Hydroxy-2-phenylchromone

>  <Target> (487)
Others

>  <Form> (487)
free base

>  <CAS> (487)
577-85-5

>  <URL> (487)
http://selleckchem.com/products/3-hydroxyflavone.html

$$$$
S4793 Cedryl acetate.cdx
csChFnd80/03192414582D

 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> (488)
2051

>  <Formula> (488)
C17H28O2

>  <MolWeight> (488)
264.40302

>  <Cat> (488)
S4793

>  <Name> (488)
Cedryl acetate

>  <Synonyms> (488)
Cedrol acetate, Cedranyl acetate

>  <Target> (488)
Carbohydrate Metabolism,Fungal

>  <Form> (488)
free base

>  <CAS> (488)
77-54-3

>  <URL> (488)
http://selleckchem.com/products/cedryl-acetate.html

$$$$
S4809 3-Indolepropionic acid.cdx
csChFnd80/03192414582D

 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> (489)
2052

>  <Formula> (489)
C11H11NO2

>  <MolWeight> (489)
189.21054

>  <Cat> (489)
S4809

>  <Name> (489)
3-Indolepropionic acid

>  <Synonyms> (489)
indole-3-propionic acid, Indolepropionic acid

>  <Target> (489)
Others

>  <Form> (489)
free base

>  <CAS> (489)
830-96-6

>  <URL> (489)
http://selleckchem.com/products/3-indolepropionic-acid.html

$$$$
S4780 7-Methoxy-4-methylcoumarin.cdx
csChFnd80/03192414582D

 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> (490)
2054

>  <Formula> (490)
C11H10O3

>  <MolWeight> (490)
190.1953

>  <Cat> (490)
S4780

>  <Name> (490)
7-Methoxy-4-methylcoumarin

>  <Synonyms> (490)
N/A

>  <Target> (490)
Bacterial,Dyes

>  <Form> (490)
free base

>  <CAS> (490)
2555-28-4

>  <URL> (490)
http://selleckchem.com/products/7-methoxy-4-methylcoumarin.html

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/03192414582D

 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> (491)
2055

>  <Formula> (491)
C10H12O4

>  <MolWeight> (491)
196.19988

>  <Cat> (491)
S4781

>  <Name> (491)
Xanthoxyline

>  <Synonyms> (491)
Brevifolin

>  <Target> (491)
Fungal

>  <Form> (491)
free base

>  <CAS> (491)
90-24-4

>  <URL> (491)
http://selleckchem.com/products/xanthoxyline.html

$$$$
S4782 5-methoxyflavone.cdx
csChFnd80/03192414582D

 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> (492)
2056

>  <Formula> (492)
C16H12O3

>  <MolWeight> (492)
252.26468

>  <Cat> (492)
S4782

>  <Name> (492)
5-methoxyflavone

>  <Synonyms> (492)
N/A

>  <Target> (492)
DNA/RNA Synthesis

>  <Form> (492)
free base

>  <CAS> (492)
42079-78-7

>  <URL> (492)
http://selleckchem.com/products/5-methoxyflavone.html

$$$$
S4784 Phloracetophenone.cdx
csChFnd80/03192414582D

 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> (493)
2058

>  <Formula> (493)
C8H8O4

>  <MolWeight> (493)
168.14672

>  <Cat> (493)
S4784

>  <Name> (493)
Phloracetophenone

>  <Synonyms> (493)
2,4,6-trihydroxyacetophenone

>  <Target> (493)
P450 (e.g. CYP17)

>  <Form> (493)
free base

>  <CAS> (493)
480-66-0

>  <URL> (493)
http://selleckchem.com/products/phloracetophenone.html

$$$$
S4785 Nicotinamide N-oxide.cdx
csChFnd80/03192414582D

 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> (494)
2059

>  <Formula> (494)
C6H6N2O2

>  <MolWeight> (494)
138.12404

>  <Cat> (494)
S4785

>  <Name> (494)
Nicotinamide N-oxide

>  <Synonyms> (494)
Nicotinamide 1-oxide, 1-oxynicotinamide, 1-Oxy-nicotinamide

>  <Target> (494)
CXCR

>  <Form> (494)
free base

>  <CAS> (494)
1986-81-8

>  <URL> (494)
http://selleckchem.com/products/nicotinamide-n-oxide.html

$$$$
S4787 Methyl syringate.cdx
csChFnd80/03192414582D

 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> (495)
2060

>  <Formula> (495)
C10H12O5

>  <MolWeight> (495)
212.19928

>  <Cat> (495)
S4787

>  <Name> (495)
Methyl syringate

>  <Synonyms> (495)
Syringic Acid Methyl Ester

>  <Target> (495)
TRP Channel

>  <Form> (495)
free base

>  <CAS> (495)
884-35-5

>  <URL> (495)
http://selleckchem.com/products/methyl-syringate.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/03192414582D

 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> (496)
2062

>  <Formula> (496)
C10H12O2

>  <MolWeight> (496)
164.20108

>  <Cat> (496)
S4771

>  <Name> (496)
¦Â-thujaplicin

>  <Synonyms> (496)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (496)
DNA Methyltransferase

>  <Form> (496)
free base

>  <CAS> (496)
499-44-5

>  <URL> (496)
http://selleckchem.com/products/beta-thujaplicin.html

$$$$
S4772 alpha-Asarone.cdx
csChFnd80/03192414582D

 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> (497)
2063

>  <Formula> (497)
C12H16O3

>  <MolWeight> (497)
208.25364

>  <Cat> (497)
S4772

>  <Name> (497)
alpha-Asarone

>  <Synonyms> (497)
trans-Asarone

>  <Target> (497)
GABA Receptor

>  <Form> (497)
free base

>  <CAS> (497)
2883-98-9

>  <URL> (497)
http://selleckchem.com/products/alpha-asarone.html

$$$$
S4774 Xanthurenic Acid.cdx
csChFnd80/03192414582D

 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> (498)
2064

>  <Formula> (498)
C10H7NO4

>  <MolWeight> (498)
205.16688

>  <Cat> (498)
S4774

>  <Name> (498)
Xanthurenic Acid

>  <Synonyms> (498)
xanthurenate, 8-Hydroxykynurenic acid, 4,8-Dihydroxyquinaldic acid

>  <Target> (498)
GluR

>  <Form> (498)
free base

>  <CAS> (498)
59-00-7

>  <URL> (498)
http://selleckchem.com/products/xanthurenic-acid.html

$$$$
S4775 Cortodoxone.cdx
csChFnd80/03192414582D

 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> (499)
2065

>  <Formula> (499)
C21H30O4

>  <MolWeight> (499)
346.4605

>  <Cat> (499)
S4775

>  <Name> (499)
Cortodoxone

>  <Synonyms> (499)
11-Deoxycortisol, cortexolone, 11-Desoxycortisol, 17¦Á,21-dihydroxyprogesterone

>  <Target> (499)
Glucocorticoid Receptor

>  <Form> (499)
free base

>  <CAS> (499)
152-58-9

>  <URL> (499)
http://selleckchem.com/products/cortodoxone.html

$$$$
S4777 Plumbagin.cdx
csChFnd80/03192414582D

 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> (500)
2066

>  <Formula> (500)
C11H8O3

>  <MolWeight> (500)
188.17942

>  <Cat> (500)
S4777

>  <Name> (500)
Plumbagin

>  <Synonyms> (500)
Plumbagine, Plumbaein, Plumbagone

>  <Target> (500)
Apoptosis related

>  <Form> (500)
free base

>  <CAS> (500)
481-42-5

>  <URL> (500)
http://selleckchem.com/products/plumbagin.html

$$$$
S4778 o-Veratraldehyde.cdx
csChFnd80/03192414582D

 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> (501)
2067

>  <Formula> (501)
C9H10O3

>  <MolWeight> (501)
166.1739

>  <Cat> (501)
S4778

>  <Name> (501)
o-Veratraldehyde

>  <Synonyms> (501)
2,3-Dimethoxybenzaldehyde

>  <Target> (501)
Others

>  <Form> (501)
free base

>  <CAS> (501)
86-51-1

>  <URL> (501)
http://selleckchem.com/products/o-veratraldehyde.html

$$$$
S4799 Indole-3-acetic acid.cdx
csChFnd80/03192414582D

 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> (502)
2068

>  <Formula> (502)
C10H9NO2

>  <MolWeight> (502)
175.18396

>  <Cat> (502)
S4799

>  <Name> (502)
Indole-3-acetic acid

>  <Synonyms> (502)
indolylacetic acid, 1H-Indole-3-acetic acid, indoleacetic acid, heteroauxin, IAA

>  <Target> (502)
Others

>  <Form> (502)
free base

>  <CAS> (502)
87-51-4

>  <URL> (502)
http://selleckchem.com/products/indole-3-acetic-acid.html

$$$$
S4801 6-Chloropurine.cdx
csChFnd80/03192414582D

 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> (503)
2069

>  <Formula> (503)
C5H3ClN4

>  <MolWeight> (503)
154.55712

>  <Cat> (503)
S4801

>  <Name> (503)
6-Chloropurine

>  <Synonyms> (503)
N/A

>  <Target> (503)
Others

>  <Form> (503)
free base

>  <CAS> (503)
87-42-3

>  <URL> (503)
http://selleckchem.com/products/6-chloropurine.html

$$$$
S4804 1-Naphthyl acetate.cdx
csChFnd80/03192414582D

 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> (504)
2071

>  <Formula> (504)
C12H10O2

>  <MolWeight> (504)
186.2066

>  <Cat> (504)
S4804

>  <Name> (504)
1-Naphthyl acetate

>  <Synonyms> (504)
N/A

>  <Target> (504)
AChR

>  <Form> (504)
free base

>  <CAS> (504)
830-81-9

>  <URL> (504)
http://selleckchem.com/products/1-naphthyl-acetate.html

$$$$
S4805 Carboxine.cdx
csChFnd80/03192414582D

 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> (505)
2072

>  <Formula> (505)
C12H13NO2S

>  <MolWeight> (505)
235.30212

>  <Cat> (505)
S4805

>  <Name> (505)
Carboxine

>  <Synonyms> (505)
Carbathiin, Vitavax, Kisvax, Carboxin

>  <Target> (505)
Dehydrogenase

>  <Form> (505)
free base

>  <CAS> (505)
5234-68-4

>  <URL> (505)
http://selleckchem.com/products/carboxine.html

$$$$
S4762 2,4-Dihydroxyacetophenone.cdx
csChFnd80/03192414582D

 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> (506)
2073

>  <Formula> (506)
C8H8O3

>  <MolWeight> (506)
152.14732

>  <Cat> (506)
S4762

>  <Name> (506)
2,4-Dihydroxyacetophenone

>  <Synonyms> (506)
Resacetophenone, 4-Acetylresorcinol

>  <Target> (506)
Others

>  <Form> (506)
free base

>  <CAS> (506)
89-84-9

>  <URL> (506)
http://selleckchem.com/products/2-4-dihydroxyacetophenone.html

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/03192414582D

 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> (507)
2074

>  <Formula> (507)
C15H12O2

>  <MolWeight> (507)
224.25458

>  <Cat> (507)
S4763

>  <Name> (507)
4-Hydroxychalcone

>  <Synonyms> (507)
P-Cinnamoylphenol

>  <Target> (507)
NF-¦ÊB

>  <Form> (507)
free base

>  <CAS> (507)
20426-12-4

>  <URL> (507)
http://selleckchem.com/products/4-hydroxychalcone.html

$$$$
S4765 Syringaldehyde.cdx
csChFnd80/03192414582D

 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> (508)
2076

>  <Formula> (508)
C9H10O4

>  <MolWeight> (508)
182.1733

>  <Cat> (508)
S4765

>  <Name> (508)
Syringaldehyde

>  <Synonyms> (508)
Syringic aldehyde

>  <Target> (508)
COX

>  <Form> (508)
free base

>  <CAS> (508)
134-96-3

>  <URL> (508)
http://selleckchem.com/products/syringaldehyde.html

$$$$
S4767 7-Hydroxy-3,4-dihydrocarbostyril.cdx
csChFnd80/03192414582D

 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> (509)
2077

>  <Formula> (509)
C9H9NO2

>  <MolWeight> (509)
163.17326

>  <Cat> (509)
S4767

>  <Name> (509)
7-Hydroxy-3,4-dihydrocarbostyril

>  <Synonyms> (509)
N/A

>  <Target> (509)
Others

>  <Form> (509)
free base

>  <CAS> (509)
22246-18-0

>  <URL> (509)
http://selleckchem.com/products/7-hydroxy-3-4-dihydrocarbostyril.html

$$$$
S4807 Uracil 1-¦Â-D-arabinofuranoside.cdx
csChFnd80/03192414582D

 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> (510)
2079

>  <Formula> (510)
C9H12N2O6

>  <MolWeight> (510)
244.20138

>  <Cat> (510)
S4807

>  <Name> (510)
Uracil 1-¦Â-D-arabinofuranoside

>  <Synonyms> (510)
Spongouridine, Arauridine, 1-beta-D-Arabinofuranosyluracil, Ara-U

>  <Target> (510)
Others

>  <Form> (510)
free base

>  <CAS> (510)
3083-77-0

>  <URL> (510)
http://selleckchem.com/products/uracil-1-beta-d-arabinofuranoside.html

$$$$
S3949 N-Sulfo-glucosamine sodium salt.cdx
csChFnd80/03192414582D

 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> (511)
2080

>  <Formula> (511)
C6H12NNaO8S

>  <MolWeight> (511)
281.21615

>  <Cat> (511)
S3949

>  <Name> (511)
N-Sulfo-glucosamine sodium salt

>  <Synonyms> (511)
N-sulfoglucosamine sodium salt, N-Sulfo-D-glucosamine sodium salt

>  <Target> (511)
Others

>  <Form> (511)
sodium salt

>  <CAS> (511)
38899-05-7

>  <URL> (511)
http://selleckchem.com/products/n-sulfo-glucosamine-sodium-salt.html

$$$$
S3976 Acetylvanillin.cdx
csChFnd80/03192414582D

 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> (512)
2085

>  <Formula> (512)
C10H10O4

>  <MolWeight> (512)
194.184

>  <Cat> (512)
S3976

>  <Name> (512)
Acetylvanillin

>  <Synonyms> (512)
Acetovanillin, Vanillin acetate, 4-Acetoxy-3-methoxybenzaldehyde, 4-Formyl-2-methoxyphenyl acetate

>  <Target> (512)
Others

>  <Form> (512)
free base

>  <CAS> (512)
881-68-5

>  <URL> (512)
http://selleckchem.com/products/acetylvanillin.html

$$$$
S3978 5-Phenyl-2,4-pentadienoic acid.cdx
csChFnd80/03192414582D

 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> (513)
2087

>  <Formula> (513)
C11H10O2

>  <MolWeight> (513)
174.1959

>  <Cat> (513)
S3978

>  <Name> (513)
5-Phenyl-2,4-pentadienoic acid

>  <Synonyms> (513)
5-Phenylpenta-2,4-dienoic acid

>  <Target> (513)
Anti-infection

>  <Form> (513)
free base

>  <CAS> (513)
1552-94-9

>  <URL> (513)
http://selleckchem.com/products/5-phenyl-2-4-pentadienoic-acid.html

$$$$
S3988 Theophylline-7-acetic acid.cdx
csChFnd80/03192414582D

 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> (514)
2097

>  <Formula> (514)
C9H10N4O4

>  <MolWeight> (514)
238.2001

>  <Cat> (514)
S3988

>  <Name> (514)
Theophylline-7-acetic acid

>  <Synonyms> (514)
Acefylline, acetyloxytheophylline, Carboxymethyltheophylline

>  <Target> (514)
Adenosine Receptor

>  <Form> (514)
free base

>  <CAS> (514)
652-37-9

>  <URL> (514)
http://selleckchem.com/products/theophylline-7-acetic.html

$$$$
S3990 Trans-Anethole.cdx
csChFnd80/03192414582D

 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> (515)
2098

>  <Formula> (515)
C10H12O

>  <MolWeight> (515)
148.20168

>  <Cat> (515)
S3990

>  <Name> (515)
Trans-Anethole

>  <Synonyms> (515)
4-Propenylanisole

>  <Target> (515)
Fungal

>  <Form> (515)
free base

>  <CAS> (515)
4180-23-8

>  <URL> (515)
http://selleckchem.com/products/trans-tnethole.html

$$$$
S3991 Ketoisophorone.cdx
csChFnd80/03192414582D

 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> (516)
2099

>  <Formula> (516)
C9H12O2

>  <MolWeight> (516)
152.19038

>  <Cat> (516)
S3991

>  <Name> (516)
Ketoisophorone

>  <Synonyms> (516)
4-Oxoisophorone; 2,6,6-Trimethyl-2-cyclohexene-1,4-dione

>  <Target> (516)
Others

>  <Form> (516)
free base

>  <CAS> (516)
1125-21-9

>  <URL> (516)
http://selleckchem.com/products/ketoisophorone.html

$$$$
S3993 Ethyl Vanillate.cdx
csChFnd80/03192414582D

 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> (517)
2101

>  <Formula> (517)
C10H12O4

>  <MolWeight> (517)
196.19988

>  <Cat> (517)
S3993

>  <Name> (517)
Ethyl Vanillate

>  <Synonyms> (517)
Bourbonal, Ethylprotal

>  <Target> (517)
Dehydrogenase

>  <Form> (517)
free base

>  <CAS> (517)
617-05-0

>  <URL> (517)
http://selleckchem.com/products/ethylvanillate.html

$$$$
S3994 Methyl Cholate.cdx
csChFnd80/03192414582D

 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> (518)
2102

>  <Formula> (518)
C25H42O5

>  <MolWeight> (518)
422.59798

>  <Cat> (518)
S3994

>  <Name> (518)
Methyl Cholate

>  <Synonyms> (518)
Cholic acid methyl ester

>  <Target> (518)
Others

>  <Form> (518)
free base

>  <CAS> (518)
1448-36-8

>  <URL> (518)
http://selleckchem.com/products/methyl-cholate.html

$$$$
S3999 ¦Á-santonin.cdx
csChFnd80/03192414582D

 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> (519)
2107

>  <Formula> (519)
C15H18O3

>  <MolWeight> (519)
246.30162

>  <Cat> (519)
S3999

>  <Name> (519)
¦Á-santonin

>  <Synonyms> (519)
N/A

>  <Target> (519)
Parasite

>  <Form> (519)
free base

>  <CAS> (519)
481-06-1

>  <URL> (519)
http://selleckchem.com/products/alpha-santonin.html

$$$$
S4927 Cyclen.cdx
csChFnd80/03192414582D

 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> (520)
2112

>  <Formula> (520)
C8H20N4

>  <MolWeight> (520)
172.2712

>  <Cat> (520)
S4927

>  <Name> (520)
Cyclen

>  <Synonyms> (520)
1,4,7,10-tetraazacyclododecane

>  <Target> (520)
Others

>  <Form> (520)
free base

>  <CAS> (520)
294-90-6

>  <URL> (520)
http://selleckchem.com/products/cyclen.html

$$$$
S3879 kaempferide.cdx
csChFnd80/03192414582D

 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> (521)
2116

>  <Formula> (521)
C16H12O6

>  <MolWeight> (521)
300.26288

>  <Cat> (521)
S3879

>  <Name> (521)
Kaempferide

>  <Synonyms> (521)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (521)
EGFR

>  <Form> (521)
free base

>  <CAS> (521)
491-54-3

>  <URL> (521)
http://selleckchem.com/products/kaempferide.html

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/03192414582D

 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> (522)
2119

>  <Formula> (522)
C30H50O5

>  <MolWeight> (522)
490.715

>  <Cat> (522)
S4981

>  <Name> (522)
Cyclogalegenol

>  <Synonyms> (522)
Astramembrangenin, Cyclosieversigenin

>  <Target> (522)
Telomerase

>  <CAS> (522)
78574-94-4

>  <URL> (522)
http://selleckchem.com/products/cyclogalegenol.html

$$$$
S4985 Dimetghyl4-Hydroxyisophthalate.cdx
csChFnd80/03192414582D

 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> (523)
2124

>  <Formula> (523)
C10H10O5

>  <MolWeight> (523)
210.1834

>  <Cat> (523)
S4985

>  <Name> (523)
Dimethyl 4-Hydroxyisophthalate

>  <Synonyms> (523)
4-Hydroxyisophthalic acid dimethyl ester

>  <Target> (523)
Others

>  <Form> (523)
free base

>  <CAS> (523)
5985-24-0

>  <URL> (523)
http://selleckchem.com/products/dimetghyl4-hydroxyisophthalate.html

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/03192414582D

  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> (524)
2126

>  <Formula> (524)
C2H5NO3R

>  <MolWeight> (524)
91.066

>  <Cat> (524)
S4989

>  <Name> (524)
AOA hemihydrochloride

>  <Synonyms> (524)
Aminooxyacetic acid hemihydrochloride, Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, Aminooxyacetate hemihydrochloride

>  <Target> (524)
Transferase

>  <Form> (524)
hemihydrochloride

>  <CAS> (524)
2921-14-4

>  <URL> (524)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

$$$$
S4990 TBHQ.cdx
csChFnd80/03192414582D

 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> (525)
2127

>  <Formula> (525)
C10H14O2

>  <MolWeight> (525)
166.21696

>  <Cat> (525)
S4990

>  <Name> (525)
TBHQ

>  <Synonyms> (525)
Tert-butylhydroquinone

>  <Target> (525)
Nrf2

>  <Form> (525)
free base

>  <CAS> (525)
1948-33-0

>  <URL> (525)
http://selleckchem.com/products/tbhq.html

$$$$
S4858 Tryptophol.cdx
csChFnd80/03192414582D

 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> (526)
2147

>  <Formula> (526)
C10H11NO

>  <MolWeight> (526)
161.20044

>  <Cat> (526)
S4858

>  <Name> (526)
Tryptophol

>  <Synonyms> (526)
Indole-3-ethanol

>  <Target> (526)
Others

>  <CAS> (526)
526-55-6

>  <URL> (526)
http://selleckchem.com/products/tryptophol.html

$$$$
S4864 2-Furoic acid.cdx
csChFnd80/03192414582D

  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> (527)
2149

>  <Formula> (527)
C5H4O3

>  <MolWeight> (527)
112.08346

>  <Cat> (527)
S4864

>  <Name> (527)
2-Furoic acid

>  <Synonyms> (527)
2-Furancarboxylic acid, Pyromucic acid, 2-Carboxyfuran, ¦Á-furancarboxylic acid, ¦Á-furoic acid

>  <Target> (527)
ATP-citrate lyase

>  <Form> (527)
free base

>  <CAS> (527)
88-14-2

>  <URL> (527)
http://selleckchem.com/products/2-furoic-acid.html

$$$$
S4892 Phenibut.cdx
csChFnd80/03192414582D

 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> (528)
2154

>  <Formula> (528)
C10H13NO2

>  <MolWeight> (528)
179.21572

>  <Cat> (528)
S4892

>  <Name> (528)
Phenibut

>  <Synonyms> (528)
Aminophenylbutyric acid, Fenibut, Fenigam, Phenigam, Phenybut, PhGABA, ¦Â-Phenyl-¦Ã-aminobutyric acid, ¦Â-Phenyl-GABA

>  <Target> (528)
GABA Receptor

>  <Form> (528)
free base

>  <CAS> (528)
1078-21-3

>  <URL> (528)
http://selleckchem.com/products/phenibut.html

$$$$
S4943 Isovanillin.cdx
csChFnd80/03192414582D

 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> (529)
2156

>  <Formula> (529)
C8H8O3

>  <MolWeight> (529)
152.14732

>  <Cat> (529)
s4943

>  <Name> (529)
Isovanillin

>  <Synonyms> (529)
5-Formylguaiacol, 3-Hydroxy-p-anisaldehyde, 3-Hydroxy-4-methoxybenzaldehyde

>  <Target> (529)
Others

>  <Form> (529)
free base

>  <CAS> (529)
621-59-0

>  <URL> (529)
http://selleckchem.com/products/lsovanillin.html

$$$$
S4969 Tropine.cdx
csChFnd80/03192414582D

 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> (530)
2159

>  <Formula> (530)
C8H15NO

>  <MolWeight> (530)
141.2108

>  <Cat> (530)
S4969

>  <Name> (530)
Tropine

>  <Synonyms> (530)
Pseudotropine, 3alpha-Tropanol

>  <Target> (530)
Others

>  <Form> (530)
free base

>  <CAS> (530)
120-29-6

>  <URL> (530)
http://selleckchem.com/products/tropine.html

$$$$
S4861 Oxindole.cdx
csChFnd80/03192414582D

 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> (531)
2171

>  <Formula> (531)
C8H7NO

>  <MolWeight> (531)
133.14728

>  <Cat> (531)
S4861

>  <Name> (531)
Oxindole

>  <Synonyms> (531)
2-indolone, 2-Oxindole, Indolin-2-one

>  <Target> (531)
Bacterial,HIV

>  <Form> (531)
free base

>  <CAS> (531)
59-48-3

>  <URL> (531)
http://selleckchem.com/products/oxindole.html

$$$$
S4882 Resorantel.cdx
csChFnd80/03192414582D

 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> (532)
2175

>  <Formula> (532)
C13H10BrNO3

>  <MolWeight> (532)
308.1274

>  <Cat> (532)
S4882

>  <Name> (532)
Resorantel

>  <Synonyms> (532)
N/A

>  <Target> (532)
Parasite

>  <Form> (532)
free base

>  <CAS> (532)
20788-07-2

>  <URL> (532)
http://selleckchem.com/products/resorantel.html

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/03192414582D

 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> (533)
2176

>  <Formula> (533)
C10H13N5O

>  <MolWeight> (533)
219.24312

>  <Cat> (533)
S4884

>  <Name> (533)
Trans-Zeatin

>  <Synonyms> (533)
(E)-Zeatin

>  <Target> (533)
ERK,JNK,MMP,p38 MAPK

>  <CAS> (533)
1637-39-4

>  <URL> (533)
http://selleckchem.com/products/trans-zeatin.html

$$$$
S4894 D-Glucurone.cdx
csChFnd80/03192414582D

 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> (534)
2180

>  <Formula> (534)
C6H8O6

>  <MolWeight> (534)
176.12412

>  <Cat> (534)
S4894

>  <Name> (534)
D-Glucurone

>  <Synonyms> (534)
N/A

>  <Target> (534)
Others

>  <Form> (534)
free base

>  <CAS> (534)
32449-92-6

>  <URL> (534)
http://selleckchem.com/products/d-glucurone.html

$$$$
S4897 Nortropine Hydrochloride.cdx
csChFnd80/03192414582D

 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> (535)
2181

>  <Formula> (535)
C7H14ClNO

>  <MolWeight> (535)
163.64516

>  <Cat> (535)
S4897

>  <Name> (535)
Nortropine Hydrochloride

>  <Synonyms> (535)
Nortropeno Hydrochloride

>  <Target> (535)
Others

>  <Form> (535)
hydrochloride

>  <CAS> (535)
14383-51-8

>  <URL> (535)
http://selleckchem.com/products/nortropine-hydrochloride.html

$$$$
S4898 Sulfalozine sodium.cdx
csChFnd80/03192414582D

 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> (536)
2182

>  <Formula> (536)
C10H9ClN4O2S

>  <MolWeight> (536)
284.72206

>  <Cat> (536)
S4898

>  <Name> (536)
Sulfalozine sodium

>  <Synonyms> (536)
Sulfaclozine sodium, Sulfachlopryrazine sodium

>  <Target> (536)
Parasite

>  <Form> (536)
free base

>  <CAS> (536)
102-65-8

>  <URL> (536)
http://selleckchem.com/products/sulfalozine-sodium.html

$$$$
S4936 Antiarol.cdx
csChFnd80/03192414582D

 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> (537)
2184

>  <Formula> (537)
C9H12O4

>  <MolWeight> (537)
184.18918

>  <Cat> (537)
S4936

>  <Name> (537)
Antiarol

>  <Synonyms> (537)
3,4,5-trimethoxyphenol

>  <Target> (537)
Others

>  <Form> (537)
free base

>  <CAS> (537)
642-71-7

>  <URL> (537)
http://selleckchem.com/products/antiarol.html

$$$$
S4938 Cedrol.cdx
csChFnd80/03192414582D

 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> (538)
2185

>  <Formula> (538)
C15H26O

>  <MolWeight> (538)
222.36634

>  <Cat> (538)
S4938

>  <Name> (538)
Cedrol

>  <Synonyms> (538)
N/A

>  <Target> (538)
P450 (e.g. CYP17)

>  <Form> (538)
free base

>  <CAS> (538)
77-53-2

>  <URL> (538)
http://selleckchem.com/products/cedrol.html

$$$$
S4942 4-Hydroxy-3,5-dimethoxybenzyl alcohol.cdx
csChFnd80/03192414582D

 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> (539)
2187

>  <Formula> (539)
C9H12O4

>  <MolWeight> (539)
184.18918

>  <Cat> (539)
S4942

>  <Name> (539)
4-Hydroxy-3,5-dimethoxybenzyl alcohol

>  <Synonyms> (539)
Syringic alcohol, Syringyl alcohol

>  <Target> (539)
Antiviral

>  <Form> (539)
free base

>  <CAS> (539)
530-56-3

>  <URL> (539)
http://selleckchem.com/products/4-hydroxy-3-5-dimethoxybenzyl-alcohol.html

$$$$
S4946 2,3-Dihydroxybenzoic acid.cdx
csChFnd80/03192414582D

 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> (540)
2188

>  <Formula> (540)
C7H6O4

>  <MolWeight> (540)
154.12014

>  <Cat> (540)
S4946

>  <Name> (540)
2,3-Dihydroxybenzoic acid

>  <Synonyms> (540)
Pyrocatechuic acid, O-Pyrocatechuic acid, 2-Pyrocatechuic acid, 3-Hydroxysalicylic acid, Hypogallic acid

>  <Target> (540)
Anti-infection

>  <Form> (540)
free base

>  <CAS> (540)
303-38-8

>  <URL> (540)
http://selleckchem.com/products/2-3-dihydroxybenzoic-acid.html

$$$$
S4959 Skatole.cdx
csChFnd80/03192414582D

 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> (541)
2190

>  <Formula> (541)
C9H9N

>  <MolWeight> (541)
131.17446

>  <Cat> (541)
S4959

>  <Name> (541)
Skatole

>  <Synonyms> (541)
3-methylindole, Scatole

>  <Target> (541)
Bacterial

>  <CAS> (541)
83-34-1

>  <URL> (541)
http://selleckchem.com/products/skatole.html

$$$$
S4961 3,4,5-Trimethoxycinnamic acid.cdx
csChFnd80/03192414582D

 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> (542)
2191

>  <Formula> (542)
C12H14O5

>  <MolWeight> (542)
238.23656

>  <Cat> (542)
S4961

>  <Name> (542)
3,4,5-Trimethoxycinnamic acid

>  <Synonyms> (542)
N/A

>  <Target> (542)
GABA Receptor

>  <Form> (542)
free base

>  <CAS> (542)
90-50-6

>  <URL> (542)
http://selleckchem.com/products/trimethoxycinnamic-acid.html

$$$$
S4963 Purpurin.cdx
csChFnd80/03192414582D

 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> (543)
2192

>  <Formula> (543)
C14H8O5

>  <MolWeight> (543)
256.21032

>  <Cat> (543)
S4963

>  <Name> (543)
Purpurin

>  <Synonyms> (543)
1,2,4-Trihydroxyanthraquinone, Hydroxylizaric acid, Verantin

>  <Target> (543)
Fungal,P450 (e.g. CYP17)

>  <Form> (543)
free base

>  <CAS> (543)
81-54-9

>  <URL> (543)
http://selleckchem.com/products/purpurin.html

$$$$
S4965 Helicin.cdx
csChFnd80/03192414582D

 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> (544)
2194

>  <Formula> (544)
C13H16O7

>  <MolWeight> (544)
284.26194

>  <Cat> (544)
S4965

>  <Name> (544)
Helecin

>  <Synonyms> (544)
Helicin

>  <Target> (544)
Others

>  <Form> (544)
free base

>  <CAS> (544)
618-65-5

>  <URL> (544)
http://selleckchem.com/products/helicin.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/03192414582D

 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> (545)
2195

>  <Formula> (545)
C10H8O4

>  <MolWeight> (545)
192.16812

>  <Cat> (545)
S4966

>  <Name> (545)
4-Methylesculetin

>  <Synonyms> (545)
N/A

>  <Target> (545)
Immunology & Inflammation related,Interleukins,Peroxidases

>  <Form> (545)
free base

>  <CAS> (545)
529-84-0

>  <URL> (545)
http://selleckchem.com/products/methylesculetin.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/03192414582D

 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> (546)
2207

>  <Formula> (546)
C15H12O2

>  <MolWeight> (546)
224.25458

>  <Cat> (546)
S4937

>  <Name> (546)
4'-Hydroxychalcone

>  <Synonyms> (546)
P-Cinnamoylphenol

>  <Target> (546)
NF-¦ÊB

>  <Form> (546)
free base

>  <CAS> (546)
2657-25-2

>  <URL> (546)
http://selleckchem.com/products/hydroxychalcone.html

$$$$
S3952 3,4-Dihydroxybenzaldehyde.cdx
csChFnd80/03192414582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6376    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    3.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    5.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    3.5118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  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
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (547)
2216

>  <Formula> (547)
C7H6O3

>  <MolWeight> (547)
138.12074

>  <Cat> (547)
S3952

>  <Name> (547)
3,4-Dihydroxybenzaldehyde

>  <Synonyms> (547)
protocatechuic aldehyde

>  <Target> (547)
Others

>  <Form> (547)
free base

>  <CAS> (547)
139-85-5

>  <URL> (547)
http://selleckchem.com/products/3-4-dihydroxybenzaldehyde.html

$$$$
SNS-314 Mesylate.cdx
csChFnd80/03192414582D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.1148    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    3.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    5.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (548)
2229

>  <Formula> (548)
C19H19ClN6O4S3

>  <MolWeight> (548)
527.03996

>  <Cat> (548)
S1154

>  <Name> (548)
SNS-314

>  <Synonyms> (548)
N/A

>  <Target> (548)
Aurora Kinase

>  <Form> (548)
Mesylate

>  <CAS> (548)
1057249-41-8

>  <URL> (548)
http://selleckchem.com/products/sns-314-mesylate.html

$$$$
untitled.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (549)
2234

>  <Formula> (549)
C24H25ClFN5O3

>  <MolWeight> (549)
485.9384032

>  <Cat> (549)
S1019

>  <Name> (549)
Canertinib (CI-1033)

>  <Synonyms> (549)
PD183805

>  <Target> (549)
EGFR,HER2

>  <Form> (549)
Free Base

>  <CAS> (549)
267243-28-7

>  <URL> (549)
http://selleckchem.com/products/CI-1033(Canertinib).html

$$$$
S7448.cdx
csChFnd80/03192414582D

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A   14
;
M  END
>  <Mol_ID> (550)
2235

>  <Formula> (550)
C5H6ClNO5RRu

>  <MolWeight> (550)
296.62784

>  <Cat> (550)
S7448

>  <Name> (550)
CORM-3

>  <Synonyms> (550)
N/A

>  <Target> (550)
Immunology & Inflammation related

>  <Form> (550)
free base

>  <CAS> (550)
475473-26-8

>  <URL> (550)
http://selleckchem.com/products/corm-3.html

$$$$
L-NAME HCl.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (551)
2242

>  <Formula> (551)
C7H16ClN5O4

>  <MolWeight> (551)
269.68604

>  <Cat> (551)
S2877

>  <Name> (551)
L-NAME HCl

>  <Synonyms> (551)
NG-Nitroarginine methyl ester, N-Nitro-L-arginine methylester

>  <Target> (551)
NOS

>  <Form> (551)
Hydrochloride

>  <CAS> (551)
51298-62-5

>  <URL> (551)
http://selleckchem.com/products/l-name-hcl.html

$$$$
NU7026.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (552)
2246

>  <Formula> (552)
C17H15NO3

>  <MolWeight> (552)
281.3059

>  <Cat> (552)
S2893

>  <Name> (552)
NU7026

>  <Synonyms> (552)
LY293646

>  <Target> (552)
Apoptosis related,DNA-PK,PI3K

>  <Form> (552)
Free Base

>  <CAS> (552)
154447-35-5

>  <URL> (552)
http://selleckchem.com/products/nu7026.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (553)
2261

>  <Formula> (553)
C11H6F3NO2S

>  <MolWeight> (553)
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>  <Cat> (553)
S8005

>  <Name> (553)
SMI-4a

>  <Synonyms> (553)
TCS PIM-1 4a

>  <Target> (553)
Pim

>  <Form> (553)
free base

>  <CAS> (553)
438190-29-5

>  <URL> (553)
http://selleckchem.com/products/smi-4a.html

$$$$
VE-821.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (554)
2262

>  <Formula> (554)
C18H16N4O3S

>  <MolWeight> (554)
368.40964

>  <Cat> (554)
S8007

>  <Name> (554)
VE-821

>  <Synonyms> (554)
N/A

>  <Target> (554)
ATM/ATR

>  <Form> (554)
Free Base

>  <CAS> (554)
1232410-49-9

>  <URL> (554)
http://selleckchem.com/products/ve-821.html

$$$$
RGD peptide.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (555)
2264

>  <Formula> (555)
C12H22N6O6

>  <MolWeight> (555)
346.33968

>  <Cat> (555)
S8008

>  <Name> (555)
RGD (Arg-Gly-Asp) Peptides

>  <Synonyms> (555)
N/A

>  <Target> (555)
Integrin

>  <Form> (555)
free base

>  <CAS> (555)
99896-85-2

>  <URL> (555)
http://selleckchem.com/products/rgd-arg-gly-asp-peptides.html

$$$$
GSK2636771.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (556)
2265

>  <Formula> (556)
C22H22F3N3O3

>  <MolWeight> (556)
433.4235896

>  <Cat> (556)
S8002

>  <Name> (556)
GSK2636771

>  <Synonyms> (556)
N/A

>  <Target> (556)
PI3K

>  <Form> (556)
free base

>  <CAS> (556)
1372540-25-4

>  <URL> (556)
http://selleckchem.com/products/gsk2636771.html

$$$$
ACY-1215.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (557)
2266

>  <Formula> (557)
C24H27N5O3

>  <MolWeight> (557)
433.50288

>  <Cat> (557)
S8001

>  <Name> (557)
Ricolinostat (ACY-1215)

>  <Synonyms> (557)
Rocilinostat

>  <Target> (557)
Apoptosis related,HDAC

>  <Form> (557)
free base

>  <CAS> (557)
1316214-52-4

>  <URL> (557)
http://selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
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N/A

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IGF-1R

>  <Form> (558)
free base

>  <CAS> (558)
196868-63-0

>  <URL> (558)
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Tenovin-1

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N/A

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free base

>  <CAS> (559)
380315-80-0

>  <URL> (559)
http://selleckchem.com/products/tenovin-1.html

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GPR

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free base

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885101-89-3

>  <URL> (560)
http://selleckchem.com/products/gw9508.html

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Akt

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1143532-39-1

>  <URL> (561)
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M  END
>  <Mol_ID> (562)
2278

>  <Formula> (562)
C16H14N2O2

>  <MolWeight> (562)
266.29456

>  <Cat> (562)
S8024

>  <Name> (562)
Tyrphostin AG 1296

>  <Synonyms> (562)
AG 1296

>  <Target> (562)
Apoptosis related,c-Kit,FGFR,PDGFR

>  <Form> (562)
free base

>  <CAS> (562)
146535-11-7

>  <URL> (562)
http://selleckchem.com/products/tyrphostin-ag-1296-ag-1296.html

$$$$
flt-3 inhibitor I(TCS 359).cdx
csChFnd80/03192414582D

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 13 14  1  0  0  0  0
  4 13  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (563)
2279

>  <Formula> (563)
C18H20N2O4S

>  <MolWeight> (563)
360.4274

>  <Cat> (563)
S8023

>  <Name> (563)
TCS 359

>  <Synonyms> (563)
N/A

>  <Target> (563)
FLT3

>  <Form> (563)
free base

>  <CAS> (563)
301305-73-7

>  <URL> (563)
http://selleckchem.com/products/tcs-359.html

$$$$
UPF-1069.cdx
csChFnd80/03192414582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
M  END
>  <Mol_ID> (564)
2285

>  <Formula> (564)
C17H13NO3

>  <MolWeight> (564)
279.29002

>  <Cat> (564)
S8038

>  <Name> (564)
UPF 1069

>  <Synonyms> (564)
N/A

>  <Target> (564)
PARP

>  <Form> (564)
free base

>  <CAS> (564)
1048371-03-4

>  <URL> (564)
http://selleckchem.com/products/upf-1069.html

$$$$
Necrostatin-1.cdx
csChFnd80/03192414582D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5925    3.2128    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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M  END
>  <Mol_ID> (565)
2286

>  <Formula> (565)
C13H13N3OS

>  <MolWeight> (565)
259.32682

>  <Cat> (565)
S8037

>  <Name> (565)
Necrostatin-1

>  <Synonyms> (565)
Nec-1

>  <Target> (565)
Apoptosis related,Autophagy,IDO/TDO,RIP kinase,TNF-alpha

>  <Form> (565)
free base

>  <CAS> (565)
4311-88-0

>  <URL> (565)
http://selleckchem.com/products/necrostatin-1.html

$$$$
(+)-Bicuculline.cdx
csChFnd80/03192414582D

 29 34  0  0  0  0  0  0  0  0999 V2000
    5.4665    3.5168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0842    3.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
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  3  8  1  0  0  0  0
  3 29  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5  9  1  0  0  0  0
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  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
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 17 22  1  0  0  0  0
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 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (566)
2287

>  <Formula> (566)
C20H17NO6

>  <MolWeight> (566)
367.35208

>  <Cat> (566)
S7071

>  <Name> (566)
(+)-Bicuculline

>  <Synonyms> (566)
d-Bicuculline

>  <Target> (566)
ADC Cytotoxin,GABA Receptor

>  <Form> (566)
free base

>  <CAS> (566)
485-49-4

>  <URL> (566)
http://selleckchem.com/products/bicuculline.html

$$$$
N-Methyl-D-aspartic acid£¨NMDA£©.cdx
csChFnd80/03192414582D

 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
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    0.0000    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
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
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  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Mol_ID> (567)
2288

>  <Formula> (567)
C5H9NO4

>  <MolWeight> (567)
147.12926

>  <Cat> (567)
S7072

>  <Name> (567)
NMDA (N-Methyl-D-aspartic acid)

>  <Synonyms> (567)
N/A

>  <Target> (567)
NMDAR

>  <Form> (567)
free base

>  <CAS> (567)
6384-92-5

>  <URL> (567)
http://selleckchem.com/products/nmda-n-methyl-d-aspartic-acid.html

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/03192414582D

 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
    2.4249    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2 32  1  1  0  0  0
  6 33  1  1  0  0  0
  9 33  1  1  0  0  0
M  END
>  <Mol_ID> (568)
2292

>  <Formula> (568)
C26H21N3O3

>  <MolWeight> (568)
423.46324

>  <Cat> (568)
S7086

>  <Name> (568)
IWR-1-endo

>  <Synonyms> (568)
endo-IWR 1, IWR-1

>  <Target> (568)
Wnt/beta-catenin

>  <Form> (568)
free base

>  <CAS> (568)
1127442-82-3

>  <URL> (568)
http://selleckchem.com/products/iwr-1-endo.html

$$$$
(+)-JQ1.cdx
csChFnd80/03192414582D

 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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    7.5667    6.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6391    8.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6266    9.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    7.1205    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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 28 30  1  0  0  0  0
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 10 24  1  6  0  0  0
M  END
>  <Mol_ID> (569)
2296

>  <Formula> (569)
C23H25ClN4O2S

>  <MolWeight> (569)
456.9882

>  <Cat> (569)
S7110

>  <Name> (569)
(+)-JQ1

>  <Synonyms> (569)
N/A

>  <Target> (569)
Autophagy,Epigenetic Reader Domain,NSD,Target Protein Ligand

>  <Form> (569)
free base

>  <CAS> (569)
1268524-70-4

>  <URL> (569)
http://selleckchem.com/products/jq1.html

$$$$
GSK J4 HCL.cdx
csChFnd80/03192414582D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.9570    4.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6930    2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0956    3.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    5.1221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4796    7.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1881    6.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7031    7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  3  1  0  0  0  0
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M  END
>  <Mol_ID> (570)
2297

>  <Formula> (570)
C24H28ClN5O2

>  <MolWeight> (570)
453.96442

>  <Cat> (570)
S7070

>  <Name> (570)
GSK J4 HCl (GSKJ4 HCl)

>  <Synonyms> (570)
N/A

>  <Target> (570)
Histone Demethylase,JMJD

>  <Form> (570)
Hydrochloride

>  <CAS> (570)
1797983-09-5

>  <URL> (570)
http://selleckchem.com/products/gsk-j4-hcl.html

$$$$
STATTIC.cdx
csChFnd80/03192414582D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (571)
2298

>  <Formula> (571)
C8H5NO4S

>  <MolWeight> (571)
211.1946

>  <Cat> (571)
S7024

>  <Name> (571)
Stattic

>  <Synonyms> (571)
N/A

>  <Target> (571)
Apoptosis related,STAT

>  <Form> (571)
free base

>  <CAS> (571)
19983-44-9

>  <URL> (571)
http://selleckchem.com/products/stattic.html

$$$$
WY 14643.cdx
csChFnd80/03192414582D

 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
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    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
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    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
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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
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
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  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  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> (572)
2300

>  <Formula> (572)
C14H14ClN3O2S

>  <MolWeight> (572)
323.79786

>  <Cat> (572)
S8029

>  <Name> (572)
WY-14643 (Pirinixic Acid)

>  <Synonyms> (572)
NSC 310038

>  <Target> (572)
PPAR

>  <Form> (572)
free base

>  <CAS> (572)
50892-23-4

>  <URL> (572)
http://selleckchem.com/products/wy-14643-pirinixic-acid.html

$$$$
Hexamethonium bromide.cdx
csChFnd80/03192414582D

 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> (573)
2301

>  <Formula> (573)
C12H30Br2N2

>  <MolWeight> (573)
362.188

>  <Cat> (573)
S4069

>  <Name> (573)
Hexamethonium?Dibromide

>  <Synonyms> (573)
N/A

>  <Target> (573)
AChR

>  <Form> (573)
Bromide

>  <CAS> (573)
55-97-0

>  <URL> (573)
http://selleckchem.com/products/hexamethonium-bromide.html

$$$$
GW2580.cdx
csChFnd80/03192414582D

 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
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   15.7322    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    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
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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
M  END
>  <Mol_ID> (574)
2302

>  <Formula> (574)
C20H22N4O3

>  <MolWeight> (574)
366.41368

>  <Cat> (574)
S8042

>  <Name> (574)
GW2580

>  <Synonyms> (574)
SC-203877

>  <Target> (574)
CSF-1R

>  <Form> (574)
free base

>  <CAS> (574)
870483-87-7

>  <URL> (574)
http://selleckchem.com/products/gw2580.html

$$$$
Butein.cdx
csChFnd80/03192414582D

 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
  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
  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
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (575)
2304

>  <Formula> (575)
C15H12O5

>  <MolWeight> (575)
272.25278

>  <Cat> (575)
S8036

>  <Name> (575)
Butein

>  <Synonyms> (575)
N/A

>  <Target> (575)
EGFR

>  <Form> (575)
free base

>  <CAS> (575)
487-52-5

>  <URL> (575)
http://selleckchem.com/products/butein.html

$$$$
Mildronate.cdx
csChFnd80/03192414582D

 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
    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 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> (576)
2305

>  <Formula> (576)
C6H15N2O2+

>  <MolWeight> (576)
147.1955

>  <Cat> (576)
S4130

>  <Name> (576)
Mildronate

>  <Synonyms> (576)
Meldonium, MET-88, Quaterin

>  <Target> (576)
Hydroxylase

>  <Form> (576)
free base

>  <CAS> (576)
76144-81-5

>  <URL> (576)
http://selleckchem.com/products/mildronate.html

$$$$
AMG-517.cdx
csChFnd80/03192414582D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    0.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    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
    9.6995    2.8000    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 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
   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
   14.3772    3.0368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8078    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4154    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5078    5.5282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9078    5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6078    6.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6078    4.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 23  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (577)
2308

>  <Formula> (577)
C20H13F3N4O2S

>  <MolWeight> (577)
430.4030296

>  <Cat> (577)
S7115

>  <Name> (577)
AMG-517

>  <Synonyms> (577)
N/A

>  <Target> (577)
TRP Channel

>  <Form> (577)
free base

>  <CAS> (577)
659730-32-2

>  <URL> (577)
http://selleckchem.com/products/amg-517.html

$$$$
Zebularine.cdx
csChFnd80/03192414582D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.3523    2.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    2.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5647    2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3085    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    3.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    5.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    5.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    3.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  1  0  0  0
  1  4  1  1  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  6  1  0  0  0  0
 11 16  2  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (578)
2310

>  <Formula> (578)
C9H12N2O5

>  <MolWeight> (578)
228.20198

>  <Cat> (578)
S7113

>  <Name> (578)
Zebularine (NSC 309132)

>  <Synonyms> (578)
4-Deoxyuridine

>  <Target> (578)
DNA Methyltransferase

>  <Form> (578)
free base

>  <CAS> (578)
3690-10-6

>  <URL> (578)
http://selleckchem.com/products/zebularine.html

$$$$
GSK3787.cdx
csChFnd80/03192414582D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.4618    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (579)
2311

>  <Formula> (579)
C15H12ClF3N2O3S

>  <MolWeight> (579)
392.7805896

>  <Cat> (579)
S8025

>  <Name> (579)
GSK3787

>  <Synonyms> (579)
N/A

>  <Target> (579)
PPAR

>  <Form> (579)
free base

>  <CAS> (579)
188591-46-0

>  <URL> (579)
http://selleckchem.com/products/gsk3787.html

$$$$
(-)-Blebbistatin.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (580)
2312

>  <Formula> (580)
C18H16N2O2

>  <MolWeight> (580)
292.33184

>  <Cat> (580)
S7099

>  <Name> (580)
(-)-Blebbistatin

>  <Synonyms> (580)
(S)-(-)-Blebbistatin

>  <Target> (580)
ATPase

>  <Form> (580)
free base

>  <CAS> (580)
856925-71-8

>  <URL> (580)
http://selleckchem.com/products/blebbistatin.html

$$$$
GDC-0349.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (581)
2313

>  <Formula> (581)
C24H32N6O3

>  <MolWeight> (581)
452.54928

>  <Cat> (581)
S8040

>  <Name> (581)
GDC-0349

>  <Synonyms> (581)
RG-7603

>  <Target> (581)
mTOR

>  <Form> (581)
free base

>  <CAS> (581)
1207360-89-1

>  <URL> (581)
http://selleckchem.com/products/gdc-0349.html

$$$$
AZD 2461.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (582)
2314

>  <Formula> (582)
C22H22FN3O3

>  <MolWeight> (582)
395.4267832

>  <Cat> (582)
S7029

>  <Name> (582)
AZD2461

>  <Synonyms> (582)
N/A

>  <Target> (582)
PARP

>  <Form> (582)
free base

>  <CAS> (582)
1174043-16-3

>  <URL> (582)
http://selleckchem.com/products/azd2461.html

$$$$
SGX-523 .cdx
csChFnd80/03192414582D

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 25 21  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (583)
2318

>  <Formula> (583)
C18H13N7S

>  <MolWeight> (583)
359.40772

>  <Cat> (583)
S1112

>  <Name> (583)
SGX-523

>  <Synonyms> (583)
N/A

>  <Target> (583)
c-Met

>  <Form> (583)
free base

>  <CAS> (583)
1022150-57-7

>  <URL> (583)
http://selleckchem.com/products/SGX-523.html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/03192414582D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (584)
2323

>  <Formula> (584)
C16H15BrClN5O4S

>  <MolWeight> (584)
488.7434

>  <Cat> (584)
S1205

>  <Name> (584)
PIK-75 HCl

>  <Synonyms> (584)
N/A

>  <Target> (584)
DNA-PK,PI3K

>  <Form> (584)
Hydrochloride

>  <CAS> (584)
372196-77-5

>  <URL> (584)
http://selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
D-glutamine.cdx
csChFnd80/03192414582D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  5 10  1  6  0  0  0
M  END
>  <Mol_ID> (585)
2331

>  <Formula> (585)
C5H10N2O3

>  <MolWeight> (585)
146.1445

>  <Cat> (585)
S1893

>  <Name> (585)
D-glutamine

>  <Synonyms> (585)
N/A

>  <Target> (585)
GluR

>  <Form> (585)
free base

>  <CAS> (585)
5959-95-5

>  <URL> (585)
http://selleckchem.com/products/D-glutamine.html

$$$$
Ellagic acid.cdx
csChFnd80/03192414582D

 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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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
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  8  9  2  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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 14 15  2  0  0  0  0
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 16  1  2  0  0  0  0
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 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (586)
2335

>  <Formula> (586)
C14H6O8

>  <MolWeight> (586)
302.19264

>  <Cat> (586)
S1327

>  <Name> (586)
Ellagic acid

>  <Synonyms> (586)
Elagostasine, Gallogen

>  <Target> (586)
Topoisomerase

>  <Form> (586)
free base

>  <CAS> (586)
476-66-4

>  <URL> (586)
http://selleckchem.com/products/Ellagic-acid.html

$$$$
bms-707035.cdx
csChFnd80/03192414582D

 24 27  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <Mol_ID> (587)
2340

>  <Formula> (587)
C18H11N3O2S

>  <MolWeight> (587)
333.36384

>  <Cat> (587)
S1360

>  <Name> (587)
GSK1059615

>  <Synonyms> (587)
N/A

>  <Target> (587)
mTOR,PI3K

>  <Form> (587)
Free Base

>  <CAS> (587)
958852-01-2

>  <URL> (587)
http://selleckchem.com/products/GSK1059615.html

$$$$
CCT129202.cdx
csChFnd80/03192414582D

 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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 33 34  1  0  0  0  0
 34 30  2  0  0  0  0
M  END
>  <Mol_ID> (588)
2354

>  <Formula> (588)
C23H25ClN8OS

>  <MolWeight> (588)
497.0156

>  <Cat> (588)
S1519

>  <Name> (588)
CCT129202

>  <Synonyms> (588)
N/A

>  <Target> (588)
Aurora Kinase

>  <Form> (588)
Free Base

>  <CAS> (588)
942947-93-5

>  <URL> (588)
http://selleckchem.com/products/CCT129202.html

$$$$
Sodium orthovanadate.cdx
csChFnd80/03192414582D

  8  4  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.0951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    2.0951    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.0951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    1.0780    1.1175    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.7780   -0.2825    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (589)
2369

>  <Formula> (589)
Na3O4V

>  <MolWeight> (589)
183.90841

>  <Cat> (589)
S2000

>  <Name> (589)
Sodium orthovanadate

>  <Synonyms> (589)
N/A

>  <Target> (589)
ATPase

>  <Form> (589)
Sodium Salt

>  <CAS> (589)
13721-39-6

>  <URL> (589)
http://selleckchem.com/products/Sodium-orthovanadate.html

$$$$
Rheochrysidin.cdx
csChFnd80/03192414582D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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
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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
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (590)
2371

>  <Formula> (590)
C16H12O5

>  <MolWeight> (590)
284.26348

>  <Cat> (590)
S2395

>  <Name> (590)
Rheochrysidin

>  <Synonyms> (590)
Physcione

>  <Target> (590)
Anti-infection

>  <Form> (590)
Free Base

>  <CAS> (590)
521-61-9

>  <URL> (590)
http://selleckchem.com/products/Rheochrysidin-Physcione.html

$$$$
Nxy-059.cdx
csChFnd80/03192414582D

 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> (591)
2386

>  <Formula> (591)
C11H13NNa2O7S2

>  <MolWeight> (591)
381.33296

>  <Cat> (591)
S6002

>  <Name> (591)
Disufenton sodium

>  <Synonyms> (591)
NXY-059, Cerovive

>  <Target> (591)
Others

>  <Form> (591)
Disodium salt

>  <CAS> (591)
168021-79-2

>  <URL> (591)
http://selleckchem.com/products/NXY-059.html

$$$$
untitled.cdx
csChFnd80/03192414582D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 10  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> (592)
2388

>  <Formula> (592)
C19H12F4N4O2

>  <MolWeight> (592)
404.3177928

>  <Cat> (592)
S6005

>  <Name> (592)
VX-702

>  <Synonyms> (592)
N/A

>  <Target> (592)
p38 MAPK

>  <Form> (592)
free base

>  <CAS> (592)
745833-23-2

>  <URL> (592)
http://selleckchem.com/products/VX-702.html

$$$$
SCH 900776.cdx
csChFnd80/03192414582D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (593)
2398

>  <Formula> (593)
C15H18BrN7

>  <MolWeight> (593)
376.25432

>  <Cat> (593)
S2735

>  <Name> (593)
MK-8776 (SCH 900776)

>  <Synonyms> (593)
N/A

>  <Target> (593)
CDK,Chk

>  <Form> (593)
Free Base

>  <CAS> (593)
891494-63-6

>  <URL> (593)
http://selleckchem.com/products/sch-900776.html

$$$$
P22077.cdx
csChFnd80/03192414582D

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N/A

>  <Target> (594)
DUB

>  <Form> (594)
free base

>  <CAS> (594)
1247819-59-5

>  <URL> (594)
http://selleckchem.com/products/p22077.html

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csChFnd80/03192414582D

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PR-619

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N/A

>  <Target> (595)
Autophagy,DUB

>  <Form> (595)
free base

>  <CAS> (595)
2645-32-1

>  <URL> (595)
http://selleckchem.com/products/pr-619.html

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Wnt-C59 (C59).cdx
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2418

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C25H21N3O

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379.45374

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S7037

>  <Name> (596)
Wnt-C59 (C59)

>  <Synonyms> (596)
N/A

>  <Target> (596)
PORCN

>  <Form> (596)
free base

>  <CAS> (596)
1243243-89-1

>  <URL> (596)
http://selleckchem.com/products/wnt-c59-c59.html

$$$$
NLG-919.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (597)
2422

>  <Formula> (597)
C18H22N2O

>  <MolWeight> (597)
282.38008

>  <Cat> (597)
S7111

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IDO-IN-2

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RG 6078, NLG-919 analogue, GDC-0919 analogue

>  <Target> (597)
IDO/TDO

>  <Form> (597)
free base

>  <CAS> (597)
1402836-58-1

>  <URL> (597)
http://selleckchem.com/products/nlg919.html

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GDC-0152.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (598)
2430

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C25H34N6O3S

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GDC-0152

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N/A

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IAP

>  <Form> (598)
free base

>  <CAS> (598)
873652-48-3

>  <URL> (598)
http://selleckchem.com/products/gdc-0152.html

$$$$
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M  END
>  <Mol_ID> (599)
2431

>  <Formula> (599)
C15H27N5O5

>  <MolWeight> (599)
357.40538

>  <Cat> (599)
S7379

>  <Name> (599)
E-64

>  <Synonyms> (599)
N/A

>  <Target> (599)
Apoptosis related,Cathepsin B,Cysteine Protease,Parasite

>  <Form> (599)
free base

>  <CAS> (599)
66701-25-5

>  <URL> (599)
http://selleckchem.com/products/e-64.html

$$$$
PYR 41.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (600)
2432

>  <Formula> (600)
C17H13N3O7

>  <MolWeight> (600)
371.30102

>  <Cat> (600)
S7129

>  <Name> (600)
PYR-41

>  <Synonyms> (600)
N/A

>  <Target> (600)
Apoptosis related,E1 Activating

>  <Form> (600)
free base

>  <CAS> (600)
418805-02-4

>  <URL> (600)
http://selleckchem.com/products/pyr-41.html

$$$$
BI-847325.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (601)
2435

>  <Formula> (601)
C29H28N4O2

>  <MolWeight> (601)
464.55822

>  <Cat> (601)
S7843

>  <Name> (601)
BI-847325

>  <Synonyms> (601)
N/A

>  <Target> (601)
Aurora Kinase,MEK

>  <Form> (601)
free base

>  <CAS> (601)
1207293-36-4

>  <URL> (601)
http://selleckchem.com/products/bi-847325.html

$$$$
AZ5104.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (602)
2436

>  <Formula> (602)
C27H31N7O2

>  <MolWeight> (602)
485.58074

>  <Cat> (602)
S7298

>  <Name> (602)
AZ5104

>  <Synonyms> (602)
N/A

>  <Target> (602)
EGFR

>  <Form> (602)
free base

>  <CAS> (602)
1421373-98-9

>  <URL> (602)
http://selleckchem.com/products/az5104.html

$$$$
Xanthohumol.cdx
csChFnd80/03192414582D

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M  CFW   8 B_NG_STER 2
M  END
>  <Mol_ID> (603)
2437

>  <Formula> (603)
C21H22O5

>  <MolWeight> (603)
354.39638

>  <Cat> (603)
S7889

>  <Name> (603)
Xanthohumol

>  <Synonyms> (603)
N/A

>  <Target> (603)
Acyltransferase,Apoptosis related,CMV,COX

>  <Form> (603)
free base

>  <CAS> (603)
6754-58-1

>  <URL> (603)
http://selleckchem.com/products/xanthohumol.html

$$$$
AZD3839.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (604)
2438

>  <Formula> (604)
C24H16F3N5

>  <MolWeight> (604)
431.4125496

>  <Cat> (604)
S7731

>  <Name> (604)
AZD3839

>  <Synonyms> (604)
N/A

>  <Target> (604)
BACE

>  <Form> (604)
free base

>  <CAS> (604)
1227163-84-9

>  <URL> (604)
http://selleckchem.com/products/azd3839.html

$$$$
Dyngo-4a.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (605)
2446

>  <Formula> (605)
C18H14N2O5

>  <MolWeight> (605)
338.31416

>  <Cat> (605)
S7163

>  <Name> (605)
Dyngo-4a

>  <Synonyms> (605)
Hydroxy-Dynasore

>  <Target> (605)
Dynamin

>  <Form> (605)
free base

>  <CAS> (605)
1256493-34-1

>  <URL> (605)
http://selleckchem.com/products/dyngo-4a.html

$$$$
GDC0623.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (606)
2448

>  <Formula> (606)
C16H14FIN4O3

>  <MolWeight> (606)
456.2102332

>  <Cat> (606)
S7553

>  <Name> (606)
GDC-0623

>  <Synonyms> (606)
G-868

>  <Target> (606)
MEK

>  <Form> (606)
free base

>  <CAS> (606)
1168091-68-6

>  <URL> (606)
http://selleckchem.com/products/gdc-0623.html

$$$$
AZD8186.cdx
csChFnd80/03192414582D

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2452

>  <Formula> (607)
C24H25F2N3O4

>  <MolWeight> (607)
457.4698064

>  <Cat> (607)
S7694

>  <Name> (607)
AZD8186

>  <Synonyms> (607)
N/A

>  <Target> (607)
PI3K

>  <Form> (607)
free base

>  <CAS> (607)
1627494-13-6

>  <URL> (607)
http://selleckchem.com/products/azd8186.html

$$$$
8-Bromo-cAMP.cdx
csChFnd80/03192414582D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 13  7  1  1  0  0  0
 18 19  1  0  0  0  0
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 20 23  2  0  0  0  0
  8 24  1  0  0  0  0
 21 22  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (608)
2456

>  <Formula> (608)
C10H10BrN5NaO6P

>  <MolWeight> (608)
430.083831

>  <Cat> (608)
S7857

>  <Name> (608)
8-Bromo-cAMP

>  <Synonyms> (608)
8-Br-Camp,8-Bromo-cAMP Sodium

>  <Target> (608)
PKA

>  <Form> (608)
sodium salt

>  <CAS> (608)
76939-46-3

>  <URL> (608)
http://selleckchem.com/products/8-bromo-camp.html

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/03192414582D

 25 26  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (609)
2457

>  <Formula> (609)
C11H13BrFN7O4S

>  <MolWeight> (609)
438.2328232

>  <Cat> (609)
S7910

>  <Name> (609)
Epacadostat (INCB024360)

>  <Synonyms> (609)
N/A

>  <Target> (609)
IDO/TDO

>  <Form> (609)
free base

>  <CAS> (609)
1204669-58-8

>  <URL> (609)
http://selleckchem.com/products/epacadostat-incb024360.html

$$$$
TH287.cdx
csChFnd80/03192414582D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (610)
2461

>  <Formula> (610)
C11H10Cl2N4

>  <MolWeight> (610)
269.1299

>  <Cat> (610)
S7631

>  <Name> (610)
TH287

>  <Synonyms> (610)
N/A

>  <Target> (610)
MTH1,NUDIX

>  <Form> (610)
free base

>  <CAS> (610)
1609960-30-6

>  <URL> (610)
http://selleckchem.com/products/th287.html

$$$$
Oltipraz.cdx
csChFnd80/03192414582D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (611)
2464

>  <Formula> (611)
C8H6N2S3

>  <MolWeight> (611)
226.34164

>  <Cat> (611)
S7864

>  <Name> (611)
Oltipraz

>  <Synonyms> (611)
N/A

>  <Target> (611)
Nrf2

>  <Form> (611)
free base

>  <CAS> (611)
64224-21-1

>  <URL> (611)
http://selleckchem.com/products/oltipraz.html

$$$$
Bromodeoxyuridine.cdx
csChFnd80/03192414582D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  CFW   0 BOND_GSTEREO 5
M  END
>  <Mol_ID> (612)
2466

>  <Formula> (612)
C9H11BrN2O5

>  <MolWeight> (612)
307.09804

>  <Cat> (612)
S7918

>  <Name> (612)
Bromodeoxyuridine (BrdU)

>  <Synonyms> (612)
5-Bromo-2'-deoxyuridine, BUdR

>  <Target> (612)
DNA/RNA Synthesis

>  <Form> (612)
free base

>  <CAS> (612)
59-14-3

>  <URL> (612)
http://selleckchem.com/products/bromodeoxyuridine-brdu.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/03192414582D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (613)
2467

>  <Formula> (613)
C5H6Na2O5

>  <MolWeight> (613)
192.07768

>  <Cat> (613)
S7873

>  <Name> (613)
Disodium (R)-2-Hydroxyglutarate

>  <Synonyms> (613)
D-¦Á-Hydroxyglutaric acid disodium

>  <Target> (613)
ROS

>  <Form> (613)
disodium salt

>  <CAS> (613)
103404-90-6

>  <URL> (613)
http://selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/03192414582D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (614)
2469

>  <Formula> (614)
C24H28N8O2

>  <MolWeight> (614)
460.53152

>  <Cat> (614)
S7103

>  <Name> (614)
Taselisib (GDC 0032)

>  <Synonyms> (614)
RG7604

>  <Target> (614)
PI3K

>  <Form> (614)
free base

>  <CAS> (614)
1282512-48-4

>  <URL> (614)
http://selleckchem.com/products/gdc-0032.html

$$$$
CPI-360.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (615)
2470

>  <Formula> (615)
C25H31N3O4

>  <MolWeight> (615)
437.53134

>  <Cat> (615)
S7656

>  <Name> (615)
CPI-360

>  <Synonyms> (615)
N/A

>  <Target> (615)
EZH1/2,Histone Methyltransferase

>  <Form> (615)
free base

>  <CAS> (615)
1802175-06-9

>  <URL> (615)
http://selleckchem.com/products/cpi-360.html

$$$$
ONO-4059.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (616)
2471

>  <Formula> (616)
C25H24N6O3

>  <MolWeight> (616)
456.49646

>  <Cat> (616)
S7877

>  <Name> (616)
ONO-4059 analogue

>  <Synonyms> (616)
ONO-WG-307

>  <Target> (616)
BTK

>  <Form> (616)
free base

>  <CAS> (616)
1351635-67-0

>  <URL> (616)
http://selleckchem.com/products/ono-4059.html

$$$$
Isoxazole 9 (ISX-9).cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (617)
2472

>  <Formula> (617)
C11H10N2O2S

>  <MolWeight> (617)
234.2743

>  <Cat> (617)
S7914

>  <Name> (617)
Isoxazole 9 (ISX-9)

>  <Synonyms> (617)
N/A

>  <Target> (617)
TGF-beta/Smad,Wnt/beta-catenin

>  <Form> (617)
free base

>  <CAS> (617)
832115-62-5

>  <URL> (617)
http://selleckchem.com/products/isoxazole-9-isx-9.html

$$$$
Dp44mT.cdx
csChFnd80/03192414582D

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 14  9  1  0  0  0  0
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M  CFW   7 B_NG_STER 1
M  END
>  <Mol_ID> (618)
2475

>  <Formula> (618)
C14H15N5S

>  <MolWeight> (618)
285.3674

>  <Cat> (618)
S7909

>  <Name> (618)
Dp44mT

>  <Synonyms> (618)
N/A

>  <Target> (618)
Others

>  <Form> (618)
free base

>  <CAS> (618)
152095-12-0

>  <URL> (618)
http://selleckchem.com/products/dp44mt.html

$$$$
Vidofludimus .cdx
csChFnd80/03192414582D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.7544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (619)
2476

>  <Formula> (619)
C20H18FNO4

>  <MolWeight> (619)
355.3596232

>  <Cat> (619)
S7262

>  <Name> (619)
Vidofludimus

>  <Synonyms> (619)
SC12267, 4SC-101

>  <Target> (619)
COVID-19,Dehydrogenase

>  <Form> (619)
free base

>  <CAS> (619)
717824-30-1

>  <URL> (619)
http://selleckchem.com/products/vidofludimus.html

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/03192414582D

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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
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (620)
2478

>  <Formula> (620)
C25H29N3O3

>  <MolWeight> (620)
419.51606

>  <Cat> (620)
S7912

>  <Name> (620)
BMS202 (PD-1/PD-L1 inhibitor 2)

>  <Synonyms> (620)
N/A

>  <Target> (620)
PD-1/PD-L1

>  <Form> (620)
free base

>  <CAS> (620)
1675203-84-5

>  <URL> (620)
http://selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

$$$$
GSK2801.cdx
csChFnd80/03192414582D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (621)
2480

>  <Formula> (621)
C20H21NO4S

>  <MolWeight> (621)
371.45004

>  <Cat> (621)
S7231

>  <Name> (621)
GSK2801

>  <Synonyms> (621)
N/A

>  <Target> (621)
Epigenetic Reader Domain

>  <Form> (621)
free base

>  <CAS> (621)
1619994-68-1

>  <URL> (621)
http://selleckchem.com/products/gsk2801.html

$$$$
SBI-0206965.cdx
csChFnd80/03192414582D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (622)
2481

>  <Formula> (622)
C21H21BrN4O5

>  <MolWeight> (622)
489.31924

>  <Cat> (622)
S7885

>  <Name> (622)
SBI-0206965

>  <Synonyms> (622)
N/A

>  <Target> (622)
Apoptosis related,Autophagy,ULK

>  <Form> (622)
free base

>  <CAS> (622)
1884220-36-3

>  <URL> (622)
http://selleckchem.com/products/sbi-0206965.html

$$$$
MCB-613.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (627)
2487

>  <Formula> (627)
C17H16N2O3

>  <MolWeight> (627)
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>  <Cat> (627)
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>  <Name> (627)
SU5402

>  <Synonyms> (627)
N/A

>  <Target> (627)
FGFR,PDGFR,VEGFR

>  <Form> (627)
free base

>  <CAS> (627)
215543-92-3

>  <URL> (627)
http://selleckchem.com/products/su5402.html

$$$$
VR23.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (628)
2488

>  <Formula> (628)
C19H16ClN5O6S

>  <MolWeight> (628)
477.87824

>  <Cat> (628)
S7933

>  <Name> (628)
VR23

>  <Synonyms> (628)
N/A

>  <Target> (628)
Proteasome

>  <Form> (628)
free base

>  <CAS> (628)
1624602-30-7

>  <URL> (628)
http://selleckchem.com/products/vr23.html

$$$$
ONC201.cdx
csChFnd80/03192414582D

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2491

>  <Formula> (629)
C24H26N4O

>  <MolWeight> (629)
386.48944

>  <Cat> (629)
S7963

>  <Name> (629)
TIC10 (ONC201)

>  <Synonyms> (629)
ONC201

>  <Target> (629)
Akt,Apoptosis related,ERK,TNF-alpha

>  <Form> (629)
free base

>  <CAS> (629)
1616632-77-9

>  <URL> (629)
http://selleckchem.com/products/tic-10.html

$$$$
BIO-acetoxime (GSK-3 Inhibitor X).cdx
csChFnd80/03192414582D

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>  <Mol_ID> (630)
2493

>  <Formula> (630)
C18H12BrN3O3

>  <MolWeight> (630)
398.21018

>  <Cat> (630)
S7915

>  <Name> (630)
BIO-acetoxime

>  <Synonyms> (630)
GSK-3 Inhibitor X

>  <Target> (630)
GSK-3

>  <Form> (630)
free base

>  <CAS> (630)
667463-85-6

>  <URL> (630)
http://selleckchem.com/products/bio-acetoxime.html

$$$$
SirReal2.cdx
csChFnd80/03192414582D

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>  <Name> (631)
SirReal2

>  <Synonyms> (631)
N/A

>  <Target> (631)
Sirtuin

>  <Form> (631)
free base

>  <CAS> (631)
709002-46-0

>  <URL> (631)
http://selleckchem.com/products/sirreal2.html

$$$$
AMG319.cdx
csChFnd80/03192414582D

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 11  2  1  0  0  0  0
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 29 11  1  0  0  0  0
M  END
>  <Mol_ID> (632)
2496

>  <Formula> (632)
C21H16FN7

>  <MolWeight> (632)
385.3970432

>  <Cat> (632)
S7813

>  <Name> (632)
AMG319

>  <Synonyms> (632)
N/A

>  <Target> (632)
PI3K

>  <Form> (632)
free base

>  <CAS> (632)
1608125-21-8

>  <URL> (632)
http://selleckchem.com/products/amg319.html

$$$$
AZD3264.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (633)
2498

>  <Formula> (633)
C21H23N5O4S

>  <MolWeight> (633)
441.50342

>  <Cat> (633)
S7851

>  <Name> (633)
AZD3264

>  <Synonyms> (633)
N/A

>  <Target> (633)
I¦ÊB/IKK

>  <Form> (633)
free base

>  <CAS> (633)
1609281-86-8

>  <URL> (633)
http://selleckchem.com/products/azd3264.html

$$$$
S5148 2-Methylenebutyrolactone.cdx
csChFnd80/03192414582D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.3315    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (634)
2499

>  <Formula> (634)
C5H6O2

>  <MolWeight> (634)
98.09994

>  <Cat> (634)
S5148

>  <Name> (634)
2-Methylenebutyrolactone

>  <Synonyms> (634)
Tulipalin A, MBL, ¦Á-methylene-¦Ã-butyrolactone

>  <Target> (634)
Others

>  <Form> (634)
free base

>  <CAS> (634)
547-65-9

>  <URL> (634)
http://selleckchem.com/products/2-methylenebutyrolactone.html

$$$$
BAY 1895344.cdx
csChFnd80/03192414582D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (635)
2501

>  <Formula> (635)
C20H22ClN7O

>  <MolWeight> (635)
411.88798

>  <Cat> (635)
S8666

>  <Name> (635)
Elimusertib (BAY-1895344) hydrochloride

>  <Synonyms> (635)
BAY-1895344 HCl

>  <Target> (635)
ATM/ATR

>  <Form> (635)
hydrochloride

>  <CAS> (635)
1876467-74-1(free base)

>  <URL> (635)
https://www.selleckchem.com/products/bay-1895344-hcl.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/03192414582D

 26 27  0  0  0  0  0  0  0  0999 V2000
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  5 10  1  0  0  0  0
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 13  1  1  0  0  0  0
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M  END
>  <Mol_ID> (636)
2502

>  <Formula> (636)
C21H25ClN2O2

>  <MolWeight> (636)
372.8884

>  <Cat> (636)
S8483

>  <Name> (636)
CBL0137 HCl

>  <Synonyms> (636)
CBLC137 HCl, Curaxin 137 HCl

>  <Target> (636)
NF-¦ÊB,p53

>  <Form> (636)
HCl

>  <CAS> (636)
1197397-89-9

>  <URL> (636)
http://selleckchem.com/products/cbl0137-cbl-0137.html

$$$$

csChFnd80/03192414582D

  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> (637)
2503

>  <Formula> (637)
R

>  <Cat> (637)
S5104

>  <Name> (637)
Tea polyphenol

>  <Synonyms> (637)
N/A

>  <Target> (637)
Others

>  <CAS> (637)
84650-60-2

>  <URL> (637)
http://selleckchem.com/products/tea-polyphenol.html

$$$$
S5120 Elemicin.cdx
csChFnd80/03192414582D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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 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    4.2000    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  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> (638)
2504

>  <Formula> (638)
C12H16O3

>  <MolWeight> (638)
208.25364

>  <Cat> (638)
S5120

>  <Name> (638)
Elemicin

>  <Synonyms> (638)
3,4,5-trimethoxyallylbenzene

>  <Target> (638)
SCD

>  <Form> (638)
free base

>  <CAS> (638)
487-11-6

>  <URL> (638)
http://selleckchem.com/products/elemicin.html

$$$$
S5139 Methyl Dihydrojasmonate.cdx
csChFnd80/03192414582D

 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> (639)
2506

>  <Formula> (639)
C13H22O3

>  <MolWeight> (639)
226.31198

>  <Cat> (639)
S5139

>  <Name> (639)
Methyl Dihydrojasmonate

>  <Synonyms> (639)
Hedione, Kharismal

>  <Target> (639)
Others

>  <Form> (639)
free base

>  <CAS> (639)
24851-98-7

>  <URL> (639)
http://selleckchem.com/products/methyl-dihydrojasmonate.html

$$$$
S5173 2'-Hydroxy-4'-methylacetophenone.cdx
csChFnd80/03192414582D

 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> (640)
2513

>  <Formula> (640)
C9H10O2

>  <MolWeight> (640)
150.1745

>  <Cat> (640)
S5173

>  <Name> (640)
2'-Hydroxy-4'-methylacetophenone

>  <Synonyms> (640)
N/A

>  <Target> (640)
Others

>  <Form> (640)
free base

>  <CAS> (640)
6921-64-8

>  <URL> (640)
http://selleckchem.com/products/2-hydroxy-4-methylacetophenone.html

$$$$
ONC212.cdx
csChFnd80/03192414582D

 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> (641)
2516

>  <Formula> (641)
C24H23F3N4O

>  <MolWeight> (641)
440.4608296

>  <Cat> (641)
S8673

>  <Name> (641)
ONC212

>  <Synonyms> (641)
N/A

>  <Target> (641)
GPR

>  <Form> (641)
free base

>  <CAS> (641)
1807861-48-8

>  <URL> (641)
http://selleckchem.com/products/onc212.html

$$$$
S5101 Tabersonine hydrochloride.cdx
csChFnd80/03192414582D

 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> (642)
2518

>  <Formula> (642)
C21H25ClN2O2

>  <MolWeight> (642)
372.8884

>  <Cat> (642)
S5101

>  <Name> (642)
Tabersonine hydrochloride

>  <Synonyms> (642)
N/A

>  <Target> (642)
Beta Amyloid

>  <Form> (642)
hydrochloride

>  <CAS> (642)
29479-00-3

>  <URL> (642)
http://selleckchem.com/products/tabersonine-hydrochloride.html

$$$$
S3853 Perillyl alcohol.cdx
csChFnd80/03192414582D

 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> (643)
2523

>  <Formula> (643)
C10H16O

>  <MolWeight> (643)
152.23344

>  <Cat> (643)
S3853

>  <Name> (643)
Perillyl alcohol

>  <Synonyms> (643)
Perilla alcohol, Isocarveol

>  <Target> (643)
Ras

>  <Form> (643)
free base

>  <CAS> (643)
536-59-4

>  <URL> (643)
http://selleckchem.com/products/perillyl-alcohol.html

$$$$
S3860 Allicin.cdx
csChFnd80/03192414582D

  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> (644)
2524

>  <Formula> (644)
C6H10OS2

>  <MolWeight> (644)
162.273

>  <Cat> (644)
S3860

>  <Name> (644)
Allicin

>  <Synonyms> (644)
diallyl thiosulfinate

>  <Target> (644)
Fungal

>  <Form> (644)
free base

>  <CAS> (644)
539-86-6

>  <URL> (644)
http://selleckchem.com/products/allicin.html

$$$$
S3762 methylnonylketone.cdx
csChFnd80/03192414582D

 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> (645)
2526

>  <Formula> (645)
C11H22O

>  <MolWeight> (645)
170.29178

>  <Cat> (645)
S3762

>  <Name> (645)
Methylnonylketone

>  <Synonyms> (645)
2-Undecanone, IBI-246

>  <Target> (645)
Others

>  <Form> (645)
free base

>  <CAS> (645)
112-12-9

>  <URL> (645)
http://selleckchem.com/products/methylnonylketone.html

$$$$
HMPL-504(AZD6094, Volitinib).cdx
csChFnd80/03192414582D

 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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    8.0032    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  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
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 21 17  1  0  0  0  0
 10 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 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> (646)
2531

>  <Formula> (646)
C17H15N9

>  <MolWeight> (646)
345.3613

>  <Cat> (646)
S7674

>  <Name> (646)
Savolitinib (AZD6094)

>  <Synonyms> (646)
HMPL-504, Volitinib

>  <Target> (646)
c-Met

>  <Form> (646)
free base

>  <CAS> (646)
1313725-88-0

>  <URL> (646)
http://selleckchem.com/products/hmpl-504-azd6094-volitinib.html

$$$$
BTSA1.cdx
csChFnd80/03192414582D

 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
    7.1012    5.6986    0.0000 C   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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    0.0000    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6980    4.4854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  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
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 18 19  2  0  0  0  0
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 20 16  1  0  0  0  0
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 24  9  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (647)
2535

>  <Formula> (647)
C21H14N6OS2

>  <MolWeight> (647)
430.50546

>  <Cat> (647)
S8650

>  <Name> (647)
BTSA1

>  <Synonyms> (647)
N/A

>  <Target> (647)
Bcl-2

>  <Form> (647)
free base

>  <CAS> (647)
314761-14-3

>  <URL> (647)
http://selleckchem.com/products/btsa1.html

$$$$

csChFnd80/03192414582D

  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> (648)
2536

>  <Formula> (648)
C4H8O3

>  <MolWeight> (648)
104.10452

>  <Cat> (648)
S1031

>  <Name> (648)
3-Hydroxybutyric acid

>  <Synonyms> (648)
3-hydroxybutanoic acid, ¦Â-Hydroxybutyric acid, BHB

>  <Target> (648)
Others

>  <Form> (648)
Free Base

>  <CAS> (648)
300-85-6

>  <URL> (648)
http://www.selleck.cn/products/3-hydroxybutyric-acid.html

$$$$
Bromosporine.cdx
csChFnd80/03192414582D

 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
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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    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
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 18  7  1  0  0  0  0
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M  END
>  <Mol_ID> (649)
2540

>  <Formula> (649)
C17H20N6O4S

>  <MolWeight> (649)
404.4435

>  <Cat> (649)
S7233

>  <Name> (649)
Bromosporine

>  <Synonyms> (649)
N/A

>  <Target> (649)
Epigenetic Reader Domain

>  <Form> (649)
free base

>  <CAS> (649)
1619994-69-2

>  <URL> (649)
http://selleckchem.com/products/bromosporine.html

$$$$
NSC 405020.cdx
csChFnd80/03192414582D

 16 16  0  0  0  0  0  0  0  0999 V2000
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free base

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>  <URL> (650)
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csChFnd80/03192414582D

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>  <Cat> (651)
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PaTrin-2

>  <Target> (651)
DNA alkylator

>  <Form> (651)
free base

>  <CAS> (651)
192441-08-0

>  <URL> (651)
http://selleckchem.com/products/lomeguatrib.html

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p53

>  <Form> (652)
free base

>  <CAS> (652)
71555-25-4

>  <URL> (652)
http://selleckchem.com/products/nsc319726.html

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SKI II (SphK-I2).cdx
csChFnd80/03192414582D

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2551

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C15H11ClN2OS

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SKI II

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SphK-I2

>  <Target> (653)
SPHK

>  <Form> (653)
free base

>  <CAS> (653)
312636-16-1

>  <URL> (653)
http://selleckchem.com/products/ski-ii.html

$$$$
brefeldin A.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (654)
2555

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C16H24O4

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>  <Cat> (654)
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>  <Name> (654)
Brefeldin A

>  <Synonyms> (654)
BFA, Cyanein, Decumbin

>  <Target> (654)
Antibiotics,Apoptosis related,ATPase,Autophagy,CRISPR/Cas9,Mitophagy

>  <Form> (654)
free base

>  <CAS> (654)
20350-15-6

>  <URL> (654)
http://selleckchem.com/products/brefeldin-a.html

$$$$
T0901317.cdx
csChFnd80/03192414582D

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>  <Formula> (655)
C17H12F9NO3S

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>  <Cat> (655)
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>  <Name> (655)
T0901317

>  <Synonyms> (655)
N/A

>  <Target> (655)
Apoptosis related,FXR,Liver X Receptor,ROR

>  <Form> (655)
free base

>  <CAS> (655)
293754-55-9

>  <URL> (655)
http://selleckchem.com/products/t0901317.html

$$$$
GSK2334470.cdx
csChFnd80/03192414582D

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free base

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1227911-45-6

>  <URL> (656)
http://selleckchem.com/products/gsk2334470.html

$$$$
SC144.cdx
csChFnd80/03192414582D

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C16H11FN6O

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SC144

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N/A

>  <Target> (657)
P-gp

>  <Form> (657)
free base

>  <CAS> (657)
895158-95-9

>  <URL> (657)
http://selleckchem.com/products/sc144.html

$$$$
TIC10.cdx
csChFnd80/03192414582D

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2559

>  <Formula> (658)
C24H26N4O

>  <MolWeight> (658)
386.48944

>  <Cat> (658)
S7127

>  <Name> (658)
TIC10 Analogue

>  <Target> (658)
Akt

>  <Form> (658)
free base

>  <CAS> (658)
41276-02-2

>  <URL> (658)
http://selleckchem.com/products/tic10.html

$$$$
GSK525762 (I-BET-762).cdx
csChFnd80/03192414582D

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2560

>  <Formula> (659)
C22H22ClN5O2

>  <MolWeight> (659)
423.89538

>  <Cat> (659)
S7189

>  <Name> (659)
Molibresib (I-BET-762)

>  <Synonyms> (659)
GSK525762, GSK525762A

>  <Target> (659)
Epigenetic Reader Domain

>  <Form> (659)
free base

>  <CAS> (659)
1260907-17-2

>  <URL> (659)
http://selleckchem.com/products/i-bet-762.html

$$$$
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csChFnd80/03192414582D

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    8.1336    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    4.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8830    5.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    5.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111    4.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234    6.4071    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    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  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  2  0  0  0  0
M  END
>  <Mol_ID> (660)
2561

>  <Formula> (660)
C16H10BrN3O2

>  <MolWeight> (660)
356.1735

>  <Cat> (660)
S7198

>  <Name> (660)
BIO

>  <Synonyms> (660)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime, 6-Bromoindirubin-3'-oxime, MLS 2052

>  <Target> (660)
Apoptosis related,CDK,GSK-3,JAK

>  <Form> (660)
free base

>  <CAS> (660)
667463-62-9

>  <URL> (660)
http://selleckchem.com/products/bio.html

$$$$

csChFnd80/03192414582D

 29 28  0  0  0  0  0  0  0  0999 V2000
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   10.3240    5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4263    2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7239    5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5334    0.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
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 11 15  2  0  0  0  0
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 18 20  2  0  0  0  0
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M  END
>  <Mol_ID> (661)
2562

>  <Formula> (661)
C18H19Na2O8P

>  <MolWeight> (661)
440.291961

>  <Cat> (661)
S7204

>  <Name> (661)
Fosbretabulin (Combretastatin A4 Phosphate (CA4P)) Disodium

>  <Synonyms> (661)
CA 4DP

>  <Target> (661)
Apoptosis related,Microtubule Associated

>  <Form> (661)
Disodium salt

>  <CAS> (661)
168555-66-6

>  <URL> (661)
http://selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-disodium-ca4p-disodium.html

$$$$
Thiamet G.cdx
csChFnd80/03192414582D

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    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    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  2  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    4.0124    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
    4.9961    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.7077    0.0000 H   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  1  0  0  0
  5 14  1  1  0  0  0
  4 15  1  1  0  0  0
  3 16  1  1  0  0  0
  2 17  1  6  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (662)
2563

>  <Formula> (662)
C9H16N2O4S

>  <MolWeight> (662)
248.29934

>  <Cat> (662)
S7213

>  <Name> (662)
Thiamet G

>  <Synonyms> (662)
N/A

>  <Target> (662)
OGA

>  <Form> (662)
free base

>  <CAS> (662)
1009816-48-1

>  <URL> (662)
http://selleckchem.com/products/thiamet-g.html

$$$$
OAC1.cdx
csChFnd80/03192414582D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   10.6414    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (663)
2564

>  <Formula> (663)
C14H11N3O

>  <MolWeight> (663)
237.25664

>  <Cat> (663)
S7217

>  <Name> (663)
OAC1

>  <Synonyms> (663)
BAS 00287861

>  <Target> (663)
OCT

>  <Form> (663)
free base

>  <CAS> (663)
300586-90-7

>  <URL> (663)
http://selleckchem.com/products/oac1.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/03192414582D

 22 25  0  0  0  0  0  0  0  0999 V2000
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  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (664)
2565

>  <Formula> (664)
C17H13N5

>  <MolWeight> (664)
287.31862

>  <Cat> (664)
S7223

>  <Name> (664)
RepSox (E-616452)

>  <Synonyms> (664)
SJN 2511,ALK5 Inhibitor II

>  <Target> (664)
TGF-beta/Smad

>  <Form> (664)
free base

>  <CAS> (664)
446859-33-2

>  <URL> (664)
http://selleckchem.com/products/repsox.html

$$$$
RGFP966.cdx
csChFnd80/03192414582D

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  1  7  1  0  0  0  0
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 11 12  1  0  0  0  0
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 12 15  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (665)
2566

>  <Formula> (665)
C21H19FN4O

>  <MolWeight> (665)
362.4001632

>  <Cat> (665)
S7229

>  <Name> (665)
RGFP966

>  <Synonyms> (665)
N/A

>  <Target> (665)
HDAC

>  <Form> (665)
free base

>  <CAS> (665)
1396841-57-8

>  <URL> (665)
http://selleckchem.com/products/rgfp966.html

$$$$
Ferrostatin-1 (Fer-1).cdx
csChFnd80/03192414582D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    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
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  4  9  1  0  0  0  0
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M  END
>  <Mol_ID> (666)
2567

>  <Formula> (666)
C15H22N2O2

>  <MolWeight> (666)
262.34738

>  <Cat> (666)
S7243

>  <Name> (666)
Ferrostatin-1 (Fer-1)

>  <Synonyms> (666)
N/A

>  <Target> (666)
Ferroptosis

>  <Form> (666)
free base

>  <CAS> (666)
347174-05-4

>  <URL> (666)
https://www.selleckchem.com/products/ferrostatin-1.html

$$$$
AZD2858.cdx
csChFnd80/03192414582D

 32 35  0  0  0  0  0  0  0  0999 V2000
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
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  2  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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 17 12  1  0  0  0  0
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 22  7  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (667)
2568

>  <Formula> (667)
C21H23N7O3S

>  <MolWeight> (667)
453.51742

>  <Cat> (667)
S7253

>  <Name> (667)
AZD2858

>  <Synonyms> (667)
N/A

>  <Target> (667)
GSK-3

>  <Form> (667)
free base

>  <CAS> (667)
486424-20-8

>  <URL> (667)
http://selleckchem.com/products/azd2858.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/03192414582D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (668)
2569

>  <Formula> (668)
C15H14O3

>  <MolWeight> (668)
242.26986

>  <Cat> (668)
S7261

>  <Name> (668)
Beta-Lapachone

>  <Synonyms> (668)
¦Â-Lapachone, ARQ-501

>  <Target> (668)
Topoisomerase

>  <Form> (668)
free base

>  <CAS> (668)
4707-32-8

>  <URL> (668)
http://selleckchem.com/products/beta-lapachone.html

$$$$
dynasore .cdx
csChFnd80/03192414582D

 24 26  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
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 10 11  1  0  0  0  0
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 23 18  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
>  <Mol_ID> (669)
2571

>  <Formula> (669)
C18H14N2O4

>  <MolWeight> (669)
322.31476

>  <Cat> (669)
S8047

>  <Name> (669)
Dynasore

>  <Synonyms> (669)
N/A

>  <Target> (669)
Autophagy,Dynamin,HSV

>  <Form> (669)
free base

>  <CAS> (669)
304448-55-3

>  <URL> (669)
http://selleckchem.com/products/dynasore.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/03192414582D

 16 17  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
    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
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 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
    3.6373    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
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  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (670)
2572

>  <Formula> (670)
C12H11N3O

>  <MolWeight> (670)
213.23524

>  <Cat> (670)
S8076

>  <Name> (670)
PluriSIn #1 (NSC 14613)

>  <Synonyms> (670)
N/A

>  <Target> (670)
SCD

>  <Form> (670)
free base

>  <CAS> (670)
91396-88-2

>  <URL> (670)
http://selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
RAD51 inhibitor RI-1.cdx
csChFnd80/03192414582D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    3.5000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (671)
2575

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361.60774

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S8077

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RI-1

>  <Synonyms> (671)
RAD51 inhibitor 1

>  <Target> (671)
RAD51

>  <Form> (671)
free base

>  <CAS> (671)
415713-60-9

>  <URL> (671)
http://selleckchem.com/products/ri-1.html

$$$$
AZD1981.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (672)
2577

>  <Formula> (672)
C19H17ClN2O3S

>  <MolWeight> (672)
388.86788

>  <Cat> (672)
S7263

>  <Name> (672)
AZD1981

>  <Synonyms> (672)
N/A

>  <Target> (672)
GPR

>  <Form> (672)
free base

>  <CAS> (672)
802904-66-1

>  <URL> (672)
http://selleckchem.com/products/azd1981.html

$$$$
CZC24832.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (673)
2579

>  <Formula> (673)
C15H17FN6O2S

>  <MolWeight> (673)
364.3978832

>  <Cat> (673)
S7018

>  <Name> (673)
CZC24832

>  <Synonyms> (673)
N/A

>  <Target> (673)
PI3K

>  <Form> (673)
free base

>  <CAS> (673)
1159824-67-5

>  <URL> (673)
http://selleckchem.com/products/czc24832.html

$$$$
SGI-1027.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (674)
2580

>  <Formula> (674)
C27H23N7O

>  <MolWeight> (674)
461.51782

>  <Cat> (674)
S7276

>  <Name> (674)
SGI-1027

>  <Synonyms> (674)
DNA Methyltransferase Inhibitor II

>  <Target> (674)
Apoptosis related,DNA Methyltransferase

>  <Form> (674)
free base

>  <CAS> (674)
1020149-73-8

>  <URL> (674)
http://selleckchem.com/products/sgi-1027.html

$$$$
SRPIN340.cdx
csChFnd80/03192414582D

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 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> (675)
2581

>  <Formula> (675)
C18H18F3N3O

>  <MolWeight> (675)
349.3502296

>  <Cat> (675)
S7270

>  <Name> (675)
SRPIN340

>  <Synonyms> (675)
N/A

>  <Target> (675)
Serine/threonin kinase

>  <Form> (675)
free base

>  <CAS> (675)
218156-96-8

>  <URL> (675)
http://selleckchem.com/products/srpin340.html

$$$$
Golgicide A.cdx
csChFnd80/03192414582D

 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> (676)
2583

>  <Formula> (676)
C17H14F2N2

>  <MolWeight> (676)
284.3032664

>  <Cat> (676)
S7266

>  <Name> (676)
Golgicide A

>  <Synonyms> (676)
N/A

>  <Target> (676)
ATPase

>  <Form> (676)
free base

>  <CAS> (676)
1139889-93-2

>  <URL> (676)
http://selleckchem.com/products/golgicide-a.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/03192414582D

 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> (677)
2586

>  <Formula> (677)
C24H27Cl2N5O

>  <MolWeight> (677)
472.41008

>  <Cat> (677)
S7306

>  <Name> (677)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (677)
BML-275 2HCl,Compound C 2HCl

>  <Target> (677)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (677)
Dihydrochloride

>  <CAS> (677)
1219168-18-9

>  <URL> (677)
http://selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
EHop-016.cdx
csChFnd80/03192414582D

 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> (678)
2587

>  <Formula> (678)
C25H30N6O

>  <MolWeight> (678)
430.5453

>  <Cat> (678)
S7319

>  <Name> (678)
EHop-016

>  <Synonyms> (678)
N/A

>  <Target> (678)
Rho

>  <Form> (678)
free base

>  <CAS> (678)
1380432-32-5

>  <URL> (678)
http://selleckchem.com/products/ehop-016.html

$$$$
KPT-185.cdx
csChFnd80/03192414582D

 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
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3626    6.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932    5.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7549    7.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5899    5.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9806    6.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0342    4.6137    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
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 16 18  1  0  0  0  0
 16 15  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  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  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> (679)
2588

>  <Formula> (679)
C16H16F3N3O3

>  <MolWeight> (679)
355.3117496

>  <Cat> (679)
S7125

>  <Name> (679)
KPT-185

>  <Synonyms> (679)
N/A

>  <Target> (679)
CRM1

>  <Form> (679)
free base

>  <CAS> (679)
1333151-73-7

>  <URL> (679)
http://selleckchem.com/products/kpt-185.html

$$$$
KPT-276.cdx
csChFnd80/03192414582D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (680)
2589

>  <Formula> (680)
C16H10F8N4O

>  <MolWeight> (680)
426.2640256

>  <Cat> (680)
S7251

>  <Name> (680)
KPT-276

>  <Synonyms> (680)
N/A

>  <Target> (680)
CRM1

>  <Form> (680)
free base

>  <CAS> (680)
1421919-75-6

>  <URL> (680)
http://selleckchem.com/products/kpt-276.html

$$$$
Skepinone-L.cdx
csChFnd80/03192414582D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.8858    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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>  <Mol_ID> (681)
2590

>  <Formula> (681)
C24H21F2NO4

>  <MolWeight> (681)
425.4246464

>  <Cat> (681)
S7214

>  <Name> (681)
Skepinone-L

>  <Synonyms> (681)
CBS3830

>  <Target> (681)
p38 MAPK

>  <Form> (681)
free base

>  <CAS> (681)
1221485-83-1

>  <URL> (681)
http://selleckchem.com/products/skepinone-l.html

$$$$
isoxicam.cdx
csChFnd80/03192414582D

 23 25  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> (682)
2615

>  <Formula> (682)
C14H13N3O5S

>  <MolWeight> (682)
335.33512

>  <Cat> (682)
S4398

>  <Name> (682)
Isoxicam

>  <Synonyms> (682)
N/A

>  <Target> (682)
Others

>  <Form> (682)
Free Base

>  <CAS> (682)
34552-84-6

>  <URL> (682)
http://www.selleckchem.com/products/isoxicam.html

$$$$
mepiroxol.cdx
csChFnd80/03192414582D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4462    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6692    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (683)
2617

>  <Formula> (683)
C6H7NO2

>  <MolWeight> (683)
125.12528

>  <Cat> (683)
S4333

>  <Name> (683)
Mepiroxol

>  <Synonyms> (683)
N/A

>  <Target> (683)
Dehydrogenase

>  <Form> (683)
Free Base

>  <CAS> (683)
6968-72-5

>  <URL> (683)
http://www.selleckchem.com/products/mepiroxol.html

$$$$
nialamide.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (684)
2623

>  <Formula> (684)
C16H18N4O2

>  <MolWeight> (684)
298.33972

>  <Cat> (684)
S4342

>  <Name> (684)
Nialamide

>  <Synonyms> (684)
N/A

>  <Target> (684)
MAO

>  <Form> (684)
Free Base

>  <CAS> (684)
51-12-7

>  <URL> (684)
http://www.selleckchem.com/products/nialamide.html

$$$$
nifenazone.cdx
csChFnd80/03192414582D

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    8.8114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6380    1.1313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0649    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  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 11  1  0  0  0  0
 11 12  2  0  0  0  0
 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
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (685)
2624

>  <Formula> (685)
C17H16N4O2

>  <MolWeight> (685)
308.33454

>  <Cat> (685)
S4401

>  <Name> (685)
Nifenazone

>  <Synonyms> (685)
N/A

>  <Target> (685)
Others

>  <Form> (685)
Free Base

>  <CAS> (685)
2139-47-1

>  <URL> (685)
http://www.selleckchem.com/products/nifenazone.html

$$$$
procodazole.cdx
csChFnd80/03192414582D

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.9572    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9215    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3123    2.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891    3.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    0.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    3.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (686)
2631

>  <Formula> (686)
C10H10N2O2

>  <MolWeight> (686)
190.1986

>  <Cat> (686)
S4408

>  <Name> (686)
Procodazole

>  <Synonyms> (686)
Propazol, 2-Benzimidazolepropionic acid, 3-(1H-benzimidazole-2) propanoic acid

>  <Target> (686)
Antiviral,Bacterial

>  <Form> (686)
Free Base

>  <CAS> (686)
23249-97-0

>  <URL> (686)
http://www.selleckchem.com/products/procodazole.html

$$$$
SodiuM 4-aMinohippurate hydrate.cdx
csChFnd80/03192414582D

 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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 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
    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
    8.1247    3.4523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7805    1.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8824    4.2292    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (687)
2634

>  <Formula> (687)
C9H9N2NaO3

>  <MolWeight> (687)
216.16913

>  <Cat> (687)
S4414

>  <Name> (687)
Sodium 4-aminohippurate

>  <Synonyms> (687)
Aminohippurate sodium

>  <Target> (687)
Others

>  <Form> (687)
Sodium

>  <CAS> (687)
94-16-6

>  <URL> (687)
https://www.selleckchem.com/products/sodium-4-aminohippurate.html

$$$$
bms-345541.cdx
csChFnd80/03192414582D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 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
M  END
>  <Mol_ID> (688)
2640

>  <Formula> (688)
C14H17N5

>  <MolWeight> (688)
255.31828

>  <Cat> (688)
S8044

>  <Name> (688)
BMS-345541

>  <Synonyms> (688)
N/A

>  <Target> (688)
I¦ÊB/IKK

>  <Form> (688)
free base

>  <CAS> (688)
445430-58-0

>  <URL> (688)
http://selleckchem.com/products/bms-345541.html

$$$$
RVX-208(RVX-000222).cdx
csChFnd80/03192414582D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 21 16  1  0  0  0  0
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 18 24  1  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
M  END
>  <Mol_ID> (689)
2644

>  <Formula> (689)
C20H22N2O5

>  <MolWeight> (689)
370.39908

>  <Cat> (689)
S7295

>  <Name> (689)
Apabetalone (RVX-208)

>  <Synonyms> (689)
RVX-000222

>  <Target> (689)
Epigenetic Reader Domain

>  <Form> (689)
free base

>  <CAS> (689)
1044870-39-4

>  <URL> (689)
http://selleckchem.com/products/rvx-208.html

$$$$
XL019.cdx
csChFnd80/03192414582D

 33 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    6.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    6.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (690)
2645

>  <Formula> (690)
C25H28N6O2

>  <MolWeight> (690)
444.52882

>  <Cat> (690)
S7036

>  <Name> (690)
XL019

>  <Synonyms> (690)
N/A

>  <Target> (690)
JAK

>  <Form> (690)
free base

>  <CAS> (690)
945755-56-6

>  <URL> (690)
http://selleckchem.com/products/xl019.html

$$$$
SSR128129E (SSR).cdx
csChFnd80/03192414582D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (691)
2648

>  <Formula> (691)
C18H15N2NaO4

>  <MolWeight> (691)
346.31247

>  <Cat> (691)
S7167

>  <Name> (691)
SSR128129E

>  <Synonyms> (691)
SSR

>  <Target> (691)
FGFR

>  <Form> (691)
free base

>  <CAS> (691)
848318-25-2

>  <URL> (691)
http://selleckchem.com/products/ssr128129e.html

$$$$
Tasisulam (LY573636).cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (692)
2650

>  <Formula> (692)
C11H6BrCl2NO3S2

>  <MolWeight> (692)
415.11024

>  <Cat> (692)
S7326

>  <Name> (692)
Tasisulam

>  <Synonyms> (692)
LY573636

>  <Target> (692)
Caspase

>  <Form> (692)
free base

>  <CAS> (692)
519055-62-0

>  <URL> (692)
http://selleckchem.com/products/tasisulam.html

$$$$
GSK2606414.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (693)
2652

>  <Formula> (693)
C24H20F3N5O

>  <MolWeight> (693)
451.4437096

>  <Cat> (693)
S7307

>  <Name> (693)
GSK2606414

>  <Synonyms> (693)
N/A

>  <Target> (693)
Apoptosis related,Autophagy,PERK

>  <Form> (693)
free base

>  <CAS> (693)
1337531-36-8

>  <URL> (693)
http://selleckchem.com/products/gsk2606414.html

$$$$
JIB04 (NSC693627).cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (694)
2653

>  <Formula> (694)
C17H13ClN4

>  <MolWeight> (694)
308.76492

>  <Cat> (694)
S7281

>  <Name> (694)
JIB-04

>  <Synonyms> (694)
NSC 693627

>  <Target> (694)
Apoptosis related,Histone Demethylase,JMJD

>  <Form> (694)
free base

>  <CAS> (694)
199596-05-9

>  <URL> (694)
http://selleckchem.com/products/jib-04.html

$$$$
AVL-292.cdx
csChFnd80/03192414582D

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  9 21  1  0  0  0  0
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 26 21  1  0  0  0  0
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M  END
>  <Mol_ID> (695)
2655

>  <Formula> (695)
C22H22FN5O3

>  <MolWeight> (695)
423.4401832

>  <Cat> (695)
S7173

>  <Name> (695)
Spebrutinib (CC-292)

>  <Synonyms> (695)
AVL-292

>  <Target> (695)
BTK

>  <Form> (695)
free base

>  <CAS> (695)
1202757-89-8

>  <URL> (695)
http://selleckchem.com/products/avl-292.html

$$$$
Mdivi-1.cdx
csChFnd80/03192414582D

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 15 20  1  0  0  0  0
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  3 12  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (696)
2656

>  <Formula> (696)
C15H10Cl2N2O2S

>  <MolWeight> (696)
353.2231

>  <Cat> (696)
S7162

>  <Name> (696)
Mdivi-1

>  <Synonyms> (696)
Mitochondrial division inhibitor 1

>  <Target> (696)
Apoptosis related,Dynamin,Mitophagy

>  <Form> (696)
free base

>  <CAS> (696)
338967-87-6

>  <URL> (696)
http://selleckchem.com/products/mdivi-1.html

$$$$
AZ191.cdx
csChFnd80/03192414582D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (697)
2657

>  <Formula> (697)
C24H27N7O

>  <MolWeight> (697)
429.51748

>  <Cat> (697)
S7338

>  <Name> (697)
AZ191

>  <Synonyms> (697)
N/A

>  <Target> (697)
DYRK

>  <Form> (697)
free base

>  <CAS> (697)
1594092-37-1

>  <URL> (697)
http://selleckchem.com/products/az191.html

$$$$
Pacritinib (SB1518).cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (698)
2659

>  <Formula> (698)
C28H32N4O3

>  <MolWeight> (698)
472.57868

>  <Cat> (698)
S8057

>  <Name> (698)
Pacritinib (SB1518)

>  <Synonyms> (698)
N/A

>  <Target> (698)
FLT3,JAK

>  <Form> (698)
free base

>  <CAS> (698)
937272-79-2

>  <URL> (698)
http://selleckchem.com/products/pacritinib-sb1518.html

$$$$
JSH-23.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (699)
2661

>  <Formula> (699)
C16H20N2

>  <MolWeight> (699)
240.3434

>  <Cat> (699)
S7351

>  <Name> (699)
JSH-23

>  <Synonyms> (699)
N/A

>  <Target> (699)
NF-¦ÊB

>  <Form> (699)
free base

>  <CAS> (699)
749886-87-1

>  <URL> (699)
http://selleckchem.com/products/jsh-23.html

$$$$
RG2833 (RGFP109).cdx
csChFnd80/03192414582D

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free base

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300801-52-9

>  <URL> (702)
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>  <Mol_ID> (705)
2669

>  <Formula> (705)
C17H11F6N7O

>  <MolWeight> (705)
443.3059592

>  <Cat> (705)
S7252

>  <Name> (705)
Selinexor (KPT-330)

>  <Synonyms> (705)
ATG-010

>  <Target> (705)
CRM1

>  <Form> (705)
free base

>  <CAS> (705)
1393477-72-9

>  <URL> (705)
http://selleckchem.com/products/kpt-330.html

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/03192414582D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (706)
2671

>  <Formula> (706)
C17H16O4

>  <MolWeight> (706)
284.30654

>  <Cat> (706)
S7414

>  <Name> (706)
Caffeic Acid Phenethyl Ester

>  <Synonyms> (706)
CAPE, Phenylethyl Caffeate

>  <Target> (706)
NF-¦ÊB

>  <Form> (706)
free base

>  <CAS> (706)
104594-70-9

>  <URL> (706)
http://selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
LGK-974.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (707)
2673

>  <Formula> (707)
C23H20N6O

>  <MolWeight> (707)
396.4445

>  <Cat> (707)
S7143

>  <Name> (707)
LGK-974

>  <Synonyms> (707)
NVP-LGK974, WNT974

>  <Target> (707)
PORCN

>  <Form> (707)
free base

>  <CAS> (707)
1243244-14-5

>  <URL> (707)
http://selleckchem.com/products/lgk-974.html

$$$$
LM-3067 4¦Ì8C.cdx
csChFnd80/03192414582D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (708)
2676

>  <Formula> (708)
C11H8O4

>  <MolWeight> (708)
204.17882

>  <Cat> (708)
S7272

>  <Name> (708)
4¦Ì8C

>  <Synonyms> (708)
IRE1 Inhibitor III

>  <Target> (708)
IRE1

>  <Form> (708)
free base

>  <CAS> (708)
14003-96-4

>  <URL> (708)
http://selleckchem.com/products/4u8c.html

$$$$
AZ20.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (709)
2677

>  <Formula> (709)
C21H24N4O3S

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ATM/ATR

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free base

>  <CAS> (709)
1233339-22-4

>  <URL> (709)
http://selleckchem.com/products/az20.html

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>  <Formula> (710)
C26H22FN7O3

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S7257

>  <Name> (710)
CNX-774

>  <Synonyms> (710)
N/A

>  <Target> (710)
BTK

>  <Form> (710)
free base

>  <CAS> (710)
1202759-32-7

>  <URL> (710)
http://selleckchem.com/products/cnx-774.html

$$$$
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>  <Mol_ID> (711)
2679

>  <Formula> (711)
C25H20N4O2S2

>  <MolWeight> (711)
472.5819

>  <Cat> (711)
S7301

>  <Name> (711)
IWP-L6

>  <Synonyms> (711)
Porcn Inhibitor III

>  <Target> (711)
PORCN

>  <Form> (711)
free base

>  <CAS> (711)
1427782-89-5

>  <URL> (711)
http://selleckchem.com/products/iwp-l6.html

$$$$
VE-822.cdx
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>  <Mol_ID> (712)
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>  <Formula> (712)
C24H25N5O3S

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>  <Cat> (712)
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>  <Name> (712)
Berzosertib (VE-822)

>  <Synonyms> (712)
VX970, M6620

>  <Target> (712)
ATM/ATR

>  <Form> (712)
free base

>  <CAS> (712)
1232416-25-9

>  <URL> (712)
http://selleckchem.com/products/ve-822.html

$$$$
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>  <Mol_ID> (713)
2683

>  <Formula> (713)
C12H12N4O4S

>  <MolWeight> (713)
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>  <Cat> (713)
S7435

>  <Name> (713)
AR-A014418

>  <Synonyms> (713)
GSK-3¦Â Inhibitor VIII

>  <Target> (713)
GSK-3

>  <Form> (713)
free base

>  <CAS> (713)
487021-52-3

>  <URL> (713)
http://selleckchem.com/products/A014418.html

$$$$
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csChFnd80/03192414582D

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M  END
>  <Mol_ID> (714)
2684

>  <Formula> (714)
C20H20N2O4

>  <MolWeight> (714)
352.3838

>  <Cat> (714)
S7359

>  <Name> (714)
K02288

>  <Synonyms> (714)
N/A

>  <Target> (714)
TGF-beta/Smad

>  <Form> (714)
free base

>  <CAS> (714)
1431985-92-0

>  <URL> (714)
http://selleckchem.com/products/k02288.html

$$$$
AdipoRon.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (715)
2685

>  <Formula> (715)
C27H28N2O3

>  <MolWeight> (715)
428.52282

>  <Cat> (715)
S7365

>  <Name> (715)
AdipoRon

>  <Synonyms> (715)
SC-396658

>  <Target> (715)
AdipoR

>  <Form> (715)
free base

>  <CAS> (715)
924416-43-3

>  <URL> (715)
http://selleckchem.com/products/AdipoRon.html

$$$$
GSK2656157.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (716)
2686

>  <Formula> (716)
C23H21FN6O

>  <MolWeight> (716)
416.4508432

>  <Cat> (716)
S7033

>  <Name> (716)
GSK2656157

>  <Synonyms> (716)
N/A

>  <Target> (716)
Apoptosis related,Autophagy,PERK

>  <Form> (716)
free base

>  <CAS> (716)
1337532-29-2

>  <URL> (716)
http://selleckchem.com/products/gsk2656157.html

$$$$
MK8745.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (717)
2687

>  <Formula> (717)
C20H19ClFN5OS

>  <MolWeight> (717)
431.9141632

>  <Cat> (717)
S7065

>  <Name> (717)
MK-8745

>  <Synonyms> (717)
N/A

>  <Target> (717)
Aurora Kinase

>  <Form> (717)
free base

>  <CAS> (717)
885325-71-3

>  <URL> (717)
http://selleckchem.com/products/mk-8745.html

$$$$
LM-3241 ZLN005.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (718)
2688

>  <Formula> (718)
C17H18N2

>  <MolWeight> (718)
250.33822

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S7447

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ZLN005

>  <Synonyms> (718)
N/A

>  <Target> (718)
PGC-1¦Á

>  <Form> (718)
free base

>  <CAS> (718)
49671-76-3

>  <URL> (718)
http://selleckchem.com/products/ZLN005.html

$$$$
FLI-06.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (719)
2690

>  <Formula> (719)
C25H30N2O5

>  <MolWeight> (719)
438.5161

>  <Cat> (719)
S7399

>  <Name> (719)
FLI-06

>  <Synonyms> (719)
N/A

>  <Target> (719)
Notch

>  <Form> (719)
free base

>  <CAS> (719)
313967-18-9

>  <URL> (719)
http://selleckchem.com/products/fli-06.html

$$$$
Atglistatin.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (720)
2692

>  <Formula> (720)
C17H21N3O

>  <MolWeight> (720)
283.36814

>  <Cat> (720)
S7364

>  <Name> (720)
Atglistatin

>  <Synonyms> (720)
N/A

>  <Target> (720)
Lipase

>  <Form> (720)
free base

>  <CAS> (720)
1469924-27-3

>  <URL> (720)
http://selleckchem.com/products/atglistatin.html

$$$$
LM-3244 FH1 (BRD-K4477).cdx
csChFnd80/03192414582D

 21 22  0  0  0  0  0  0  0  0999 V2000
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2693

>  <Formula> (721)
C17H18N2O2

>  <MolWeight> (721)
282.33702

>  <Cat> (721)
S7450

>  <Name> (721)
FH1 (BRD-K4477)

>  <Synonyms> (721)
NSC 12407

>  <Target> (721)
Others

>  <Form> (721)
free base

>  <CAS> (721)
2719-05-3

>  <URL> (721)
http://selleckchem.com/products/fh1-brd-k4477.html

$$$$
LM-3229 ME 0328.cdx
csChFnd80/03192414582D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (722)
2694

>  <Formula> (722)
C19H19N3O2

>  <MolWeight> (722)
321.37306

>  <Cat> (722)
S7438

>  <Name> (722)
ME0328

>  <Synonyms> (722)
N/A

>  <Target> (722)
PARP

>  <Form> (722)
free base

>  <CAS> (722)
1445251-22-8

>  <URL> (722)
http://selleckchem.com/products/me0328.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/03192414582D

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C17H30N2O5

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Aloxistatin (E64d)

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E-64d

>  <Target> (723)
COVID-19,Cysteine Protease

>  <Form> (723)
free base

>  <CAS> (723)
88321-09-9

>  <URL> (723)
http://selleckchem.com/products/Aloxistatin.html

$$$$
BTB06584.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (724)
2696

>  <Formula> (724)
C19H12ClNO6S

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S7460

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BTB06584

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N/A

>  <Target> (724)
ATPase

>  <Form> (724)
free base

>  <CAS> (724)
219793-45-0

>  <URL> (724)
http://selleckchem.com/products/btb06584.html

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csChFnd80/03192414582D

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>  <Mol_ID> (725)
2699

>  <Formula> (725)
C11H9NO5S

>  <MolWeight> (725)
267.25786

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S7142

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NSC697923

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N/A

>  <Target> (725)
E2 conjugating

>  <Form> (725)
free base

>  <CAS> (725)
343351-67-7

>  <URL> (725)
http://selleckchem.com/products/nsc697923.html

$$$$
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2700

>  <Formula> (726)
C17H13Br2N5OS

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>  <Cat> (726)
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PTC-209

>  <Synonyms> (726)
N/A

>  <Target> (726)
BMI-1

>  <Form> (726)
Free Base

>  <CAS> (726)
315704-66-6

>  <URL> (726)
http://selleckchem.com/products/ptc-209.html

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CK-636

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CK-0944636

>  <Target> (727)
Actin,Microtubule Associated

>  <Form> (727)
free base

>  <CAS> (727)
442632-72-6

>  <URL> (727)
http://selleckchem.com/products/ck-636.html

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UNC669

>  <Synonyms> (728)
N/A

>  <Target> (728)
Epigenetic Reader Domain

>  <Form> (728)
free base

>  <CAS> (728)
1314241-44-5

>  <URL> (728)
http://selleckchem.com/products/unc669.html

$$$$
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>  <Mol_ID> (729)
2705

>  <Formula> (729)
C25H23ClN6

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>  <Cat> (729)
S7507

>  <Name> (729)
LDN-193189 2HCl

>  <Synonyms> (729)
DM-3189 2HCl

>  <Target> (729)
TGF-beta/Smad

>  <Form> (729)
Hydrochloride

>  <CAS> (729)
1435934-00-1

>  <URL> (729)
http://selleckchem.com/products/ldn-193189-2hcl.html

$$$$
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C9H6N2O4

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S7449

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CRT0044876

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NSC 69877,7-NO2-ICA

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DNA/RNA Synthesis

>  <Form> (730)
free base

>  <CAS> (730)
6960-45-8

>  <URL> (730)
http://selleckchem.com/products/crt0044876.html

$$$$
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csChFnd80/03192414582D

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2707

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C13H12N4O2S2

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SKLB1002

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VEGFR

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free base

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1225451-84-2

>  <URL> (731)
http://selleckchem.com/products/sklb1002.html

$$$$
1-Azakenpaullone.cdx
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>  <Mol_ID> (732)
2708

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>  <Name> (732)
1-Azakenpaullone

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1-Akp

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GSK-3

>  <Form> (732)
free base

>  <CAS> (732)
676596-65-9

>  <URL> (732)
http://selleckchem.com/products/1-azakenpaullone.html

$$$$
FPH1 (BRD-6125).cdx
csChFnd80/03192414582D

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free base

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708219-39-0

>  <URL> (733)
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$$$$
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free base

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202590-98-5

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Immunology & Inflammation related

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free base

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6501-72-0

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>  <Target> (736)
HDAC

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free base

>  <CAS> (736)
1403783-31-2

>  <URL> (736)
http://selleckchem.com/products/nexturastat-a.html

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>  <URL> (737)
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PDHK

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free base

>  <CAS> (738)
252017-04-2

>  <URL> (738)
http://selleckchem.com/products/azd7545.html

$$$$
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csChFnd80/03192414582D

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ML167

>  <Synonyms> (739)
CID 44968231

>  <Target> (739)
CDK

>  <Form> (739)
free base

>  <CAS> (739)
1285702-20-6

>  <URL> (739)
http://selleckchem.com/products/ml167.html

$$$$
ML347.cdx
csChFnd80/03192414582D

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2719

>  <Formula> (740)
C22H16N4O

>  <MolWeight> (740)
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>  <Cat> (740)
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>  <Name> (740)
ML347

>  <Synonyms> (740)
LDN-193719

>  <Target> (740)
TGF-beta/Smad

>  <Form> (740)
free base

>  <CAS> (740)
1062368-49-3

>  <URL> (740)
http://selleckchem.com/products/ml347.html

$$$$
VER-49009.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (741)
2720

>  <Formula> (741)
C19H18ClN3O4

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387.81692

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S7458

>  <Name> (741)
VER-49009

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CCT0129397

>  <Target> (741)
HSP (HSP90)

>  <Form> (741)
free base

>  <CAS> (741)
940289-57-6

>  <URL> (741)
http://selleckchem.com/products/ver-49009.html

$$$$
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csChFnd80/03192414582D

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C23H21N7O

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Entospletinib (GS-9973)

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N/A

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Syk

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free base

>  <CAS> (742)
1229208-44-9

>  <URL> (742)
http://selleckchem.com/products/gs-9973.html

$$$$
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csChFnd80/03192414582D

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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
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (743)
2722

>  <Formula> (743)
C17H22Cl2N2O3S

>  <MolWeight> (743)
405.33918

>  <Cat> (743)
S7333

>  <Name> (743)
K-Ras(G12C) inhibitor 6

>  <Synonyms> (743)
N/A

>  <Target> (743)
Ras

>  <Form> (743)
free base

>  <CAS> (743)
2060530-16-5

>  <URL> (743)
http://selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
DMH1.cdx
csChFnd80/03192414582D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.0496    5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3002    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7329    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1023    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0391    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6064    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4085    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3452    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9126    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5432    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    8.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
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 11 12  2  0  0  0  0
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 17 18  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 25 10  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (744)
2723

>  <Formula> (744)
C24H20N4O

>  <MolWeight> (744)
380.4418

>  <Cat> (744)
S7146

>  <Name> (744)
DMH1

>  <Synonyms> (744)
N/A

>  <Target> (744)
Autophagy,TGF-beta/Smad

>  <Form> (744)
free base

>  <CAS> (744)
1206711-16-1

>  <URL> (744)
http://selleckchem.com/products/dmh1.html

$$$$
LDN-212854.cdx
csChFnd80/03192414582D

 31 36  0  0  0  0  0  0  0  0999 V2000
    7.2578    5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    6.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4453    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8147    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5535    1.7897    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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  9  5  1  0  0  0  0
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 25 10  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (745)
2724

>  <Formula> (745)
C25H22N6

>  <MolWeight> (745)
406.48238

>  <Cat> (745)
S7147

>  <Name> (745)
LDN-212854

>  <Synonyms> (745)
BMP Inhibitor III

>  <Target> (745)
TGF-beta/Smad

>  <Form> (745)
free base

>  <CAS> (745)
1432597-26-6

>  <URL> (745)
http://selleckchem.com/products/ldn-212854.html

$$$$
CGP 57380.cdx
csChFnd80/03192414582D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9910    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6666    5.0284    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
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  4  9  1  0  0  0  0
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  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
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 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (746)
2726

>  <Formula> (746)
C11H9FN6

>  <MolWeight> (746)
244.2277632

>  <Cat> (746)
S7421

>  <Name> (746)
CGP 57380

>  <Synonyms> (746)
N/A

>  <Target> (746)
Apoptosis related,MNK,Wnt/beta-catenin

>  <Form> (746)
free base

>  <CAS> (746)
522629-08-9

>  <URL> (746)
http://selleckchem.com/products/cgp57380.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/03192414582D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.8438    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4259    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2133    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4810    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  1  0  0  0
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  5  9  2  0  0  0  0
 10  6  1  0  0  0  0
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 10 12  1  0  0  0  0
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 13 16  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (747)
2727

>  <Formula> (747)
C15H26N2O5

>  <MolWeight> (747)
314.37734

>  <Cat> (747)
S7392

>  <Name> (747)
Loxistatin Acid (E-64C)

>  <Synonyms> (747)
NSC 694279, EP 475

>  <Target> (747)
COVID-19,Cysteine Protease

>  <Form> (747)
free base

>  <CAS> (747)
76684-89-4

>  <URL> (747)
http://selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/03192414582D

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  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
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M  END
>  <Mol_ID> (748)
2728

>  <Formula> (748)
C6H9NO5

>  <MolWeight> (748)
175.13936

>  <Cat> (748)
S7483

>  <Name> (748)
DMOG

>  <Synonyms> (748)
Dimethyloxalylglycine

>  <Target> (748)
Autophagy,HIF,Hydroxylase

>  <Form> (748)
free base

>  <CAS> (748)
89464-63-1

>  <URL> (748)
http://selleckchem.com/products/dmog.html

$$$$
NMS-E973.cdx
csChFnd80/03192414582D

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9263    7.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4957    8.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6729    9.7456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2805    9.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7111    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2423   11.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (749)
2731

>  <Formula> (749)
C22H22N4O7

>  <MolWeight> (749)
454.43268

>  <Cat> (749)
S7282

>  <Name> (749)
NMS-E973

>  <Synonyms> (749)
N/A

>  <Target> (749)
HSP (HSP90)

>  <Form> (749)
free base

>  <CAS> (749)
1253584-84-7

>  <URL> (749)
http://selleckchem.com/products/nms-e973.html

$$$$
OG-L002.cdx
csChFnd80/03192414582D

 17 19  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
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (750)
2732

>  <Formula> (750)
C15H15NO

>  <MolWeight> (750)
225.2857

>  <Cat> (750)
S7237

>  <Name> (750)
OG-L002

>  <Synonyms> (750)
N/A

>  <Target> (750)
Histone Demethylase,LSD1

>  <Form> (750)
free base

>  <CAS> (750)
1357302-64-7

>  <URL> (750)
http://selleckchem.com/products/og-l002.html

$$$$
C646.cdx
csChFnd80/03192414582D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    0.0000    9.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (751)
2733

>  <Formula> (751)
C24H19N3O6

>  <MolWeight> (751)
445.42416

>  <Cat> (751)
S7152

>  <Name> (751)
C646

>  <Synonyms> (751)
N/A

>  <Target> (751)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (751)
free base

>  <CAS> (751)
328968-36-1

>  <URL> (751)
http://selleckchem.com/products/c646.html

$$$$
LM-3282 MPI-0479605.cdx
csChFnd80/03192414582D

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>  <Formula> (757)
C19H18ClN5O2S

>  <MolWeight> (757)
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>  <Cat> (757)
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CH5138303

>  <Synonyms> (757)
N/A

>  <Target> (757)
HSP (HSP90)

>  <Form> (757)
free base

>  <CAS> (757)
959763-06-5

>  <URL> (757)
http://selleckchem.com/products/ch5138303.html

$$$$
IOX1.cdx
csChFnd80/03192414582D

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2752

>  <Formula> (758)
C10H7NO3

>  <MolWeight> (758)
189.16748

>  <Cat> (758)
S7234

>  <Name> (758)
IOX1

>  <Synonyms> (758)
N/A

>  <Target> (758)
Histone Demethylase,JMJD

>  <Form> (758)
free base

>  <CAS> (758)
5852-78-8

>  <URL> (758)
http://selleckchem.com/products/iox1.html

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VER-50589.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (759)
2754

>  <Formula> (759)
C19H17ClN2O5

>  <MolWeight> (759)
388.80168

>  <Cat> (759)
S7459

>  <Name> (759)
VER-50589

>  <Synonyms> (759)
N/A

>  <Target> (759)
HSP (HSP90)

>  <Form> (759)
free base

>  <CAS> (759)
747413-08-7

>  <URL> (759)
http://selleckchem.com/products/ver-50589.html

$$$$
UNC2881.cdx
csChFnd80/03192414582D

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2757

>  <Formula> (760)
C25H33N7O2

>  <MolWeight> (760)
463.57522

>  <Cat> (760)
S7325

>  <Name> (760)
UNC2881

>  <Synonyms> (760)
N/A

>  <Target> (760)
Axl,Mertk,Tyro3

>  <Form> (760)
free base

>  <CAS> (760)
1493764-08-1

>  <URL> (760)
http://selleckchem.com/products/unc2881.html

$$$$
AZD1208.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (761)
2759

>  <Formula> (761)
C21H21N3O2S

>  <MolWeight> (761)
379.47534

>  <Cat> (761)
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>  <Name> (761)
AZD1208

>  <Synonyms> (761)
N/A

>  <Target> (761)
Apoptosis related,Autophagy,Pim

>  <Form> (761)
free base

>  <CAS> (761)
1204144-28-4

>  <URL> (761)
http://selleckchem.com/products/azd-1208.html

$$$$
INH1.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (762)
2760

>  <Formula> (762)
C18H16N2OS

>  <MolWeight> (762)
308.39744

>  <Cat> (762)
S7493

>  <Name> (762)
INH1

>  <Synonyms> (762)
IBT 13131

>  <Target> (762)
Microtubule Associated

>  <Form> (762)
free base

>  <CAS> (762)
313553-47-8

>  <URL> (762)
http://selleckchem.com/products/inh1.html

$$$$
CX-6258 HCl .cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (763)
2762

>  <Formula> (763)
C26H25Cl2N3O3

>  <MolWeight> (763)
498.401

>  <Cat> (763)
S7041

>  <Name> (763)
CX-6258 HCl

>  <Synonyms> (763)
N/A

>  <Target> (763)
Pim

>  <Form> (763)
Hydrochloride

>  <CAS> (763)
1353859-00-3

>  <URL> (763)
http://selleckchem.com/products/CX-6258.html

$$$$
LDC000067.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (764)
2765

>  <Formula> (764)
C18H18N4O3S

>  <MolWeight> (764)
370.42552

>  <Cat> (764)
S7461

>  <Name> (764)
LDC000067

>  <Synonyms> (764)
LDC067

>  <Target> (764)
CDK

>  <Form> (764)
free base

>  <CAS> (764)
1073485-20-7

>  <URL> (764)
http://selleckchem.com/products/ldc000067.html

$$$$
FPH2 (BRD-9424).cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (765)
2766

>  <Formula> (765)
C14H16ClN5O2S

>  <MolWeight> (765)
353.82714

>  <Cat> (765)
S7452

>  <Name> (765)
FPH2 (BRD-9424)

>  <Synonyms> (765)
N/A

>  <Target> (765)
Others

>  <Form> (765)
free base

>  <CAS> (765)
957485-64-2

>  <URL> (765)
http://selleckchem.com/products/fph2-brd-9424.html

$$$$
XMD8-92.cdx
csChFnd80/03192414582D

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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 21  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  2  0  0  0  0
 25 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 26  1  0  0  0  0
M  END
>  <Mol_ID> (766)
2767

>  <Formula> (766)
C26H30N6O3

>  <MolWeight> (766)
474.5548

>  <Cat> (766)
S7525

>  <Name> (766)
XMD8-92

>  <Synonyms> (766)
N/A

>  <Target> (766)
Epigenetic Reader Domain,ERK

>  <Form> (766)
free base

>  <CAS> (766)
1234480-50-2

>  <URL> (766)
http://selleckchem.com/products/xmd8-92.html

$$$$
PF-04620110.cdx
csChFnd80/03192414582D

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    1.2124    0.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3789   10.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2518   11.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 11 12  2  0  0  0  0
  6 13  1  0  0  0  0
 10 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
 20 17  1  1  0  0  0
 20 21  1  0  0  0  0
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 25 20  1  0  0  0  0
 23 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (767)
2768

>  <Formula> (767)
C21H24N4O4

>  <MolWeight> (767)
396.43966

>  <Cat> (767)
S7192

>  <Name> (767)
PF-04620110

>  <Synonyms> (767)
N/A

>  <Target> (767)
Acyltransferase,Transferase

>  <Form> (767)
free base

>  <CAS> (767)
1109276-89-2

>  <URL> (767)
http://selleckchem.com/products/pf-04620110.html

$$$$
PI-1840.cdx
csChFnd80/03192414582D

 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
    3.6373    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4831    4.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3837    1.1326    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
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (768)
2772

>  <Formula> (768)
C22H26N4O3

>  <MolWeight> (768)
394.46684

>  <Cat> (768)
S7462

>  <Name> (768)
PI-1840

>  <Synonyms> (768)
N/A

>  <Target> (768)
Proteasome

>  <Form> (768)
free base

>  <CAS> (768)
1401223-22-0

>  <URL> (768)
http://selleckchem.com/products/pi-1840.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/03192414582D

 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
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    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (769)
2774

>  <Formula> (769)
C8H11ClFNO2S

>  <MolWeight> (769)
239.6948432

>  <Cat> (769)
S7378

>  <Name> (769)
AEBSF HCl

>  <Synonyms> (769)
N/A

>  <Target> (769)
Serine Protease

>  <Form> (769)
Hydrochloride

>  <CAS> (769)
30827-99-7

>  <URL> (769)
http://selleckchem.com/products/aebsf-hcl.html

$$$$
MALT1 inhibitor.cdx
csChFnd80/03192414582D

 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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 17  7  1  0  0  0  0
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 24  6  1  0  0  0  0
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 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (770)
2775

>  <Formula> (770)
C19H17Cl3N4O3

>  <MolWeight> (770)
455.72228

>  <Cat> (770)
S7429

>  <Name> (770)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (770)
N/A

>  <Target> (770)
MALT

>  <Form> (770)
free base

>  <CAS> (770)
1047953-91-2

>  <URL> (770)
http://selleckchem.com/products/mi-2-malt1-inhibitor.html

$$$$
TAPI-1.cdx
csChFnd80/03192414582D

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 11  1  0  0  0  0
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 13 23  2  0  0  0  0
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 16 25  2  0  0  0  0
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 32 33  1  0  0  0  0
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M  END
>  <Mol_ID> (771)
2776

>  <Formula> (771)
C26H37N5O5

>  <MolWeight> (771)
499.60248

>  <Cat> (771)
S7434

>  <Name> (771)
TAPI-1

>  <Synonyms> (771)
N/A

>  <Target> (771)
Immunology & Inflammation related,MMP

>  <Form> (771)
free base

>  <CAS> (771)
171235-71-5

>  <URL> (771)
http://selleckchem.com/products/tapi-1.html

$$$$
PF-3758309.cdx
csChFnd80/03192414582D

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  6 10  1  0  0  0  0
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 19 35  1  0  0  0  0
M  END
>  <Mol_ID> (772)
2777

>  <Formula> (772)
C25H30N8OS

>  <MolWeight> (772)
490.6237

>  <Cat> (772)
S7094

>  <Name> (772)
PF-3758309

>  <Synonyms> (772)
PF-03758309

>  <Target> (772)
Apoptosis related,PAK

>  <Form> (772)
free base

>  <CAS> (772)
898044-15-0

>  <URL> (772)
http://selleckchem.com/products/pf-3758309.html

$$$$
CPI203 .cdx
csChFnd80/03192414582D

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    6.0723    5.9015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120    7.1933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9385    8.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
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 13 10  1  0  0  0  0
  6 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 14 17  2  0  0  0  0
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M  END
>  <Mol_ID> (773)
2778

>  <Formula> (773)
C19H18ClN5OS

>  <MolWeight> (773)
399.89712

>  <Cat> (773)
S7304

>  <Name> (773)
CPI-203

>  <Synonyms> (773)
N/A

>  <Target> (773)
Epigenetic Reader Domain

>  <Form> (773)
free base

>  <CAS> (773)
1446144-04-2

>  <URL> (773)
http://selleckchem.com/products/cpi-203.html

$$$$
FH535.cdx
csChFnd80/03192414582D

 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    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
  9 21  2  0  0  0  0
  9 22  2  0  0  0  0
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 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (774)
2779

>  <Formula> (774)
C13H10Cl2N2O4S

>  <MolWeight> (774)
361.2005

>  <Cat> (774)
S7484

>  <Name> (774)
FH535

>  <Synonyms> (774)
N/A

>  <Target> (774)
PPAR,Wnt/beta-catenin

>  <Form> (774)
free base

>  <CAS> (774)
108409-83-2

>  <URL> (774)
http://selleckchem.com/products/fh535.html

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/03192414582D

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  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6 10  1  0  0  0  0
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 14  8  1  6  0  0  0
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A   32
1/2H2SO4
M  END
>  <Mol_ID> (775)
2780

>  <Formula> (775)
C20H38N6O4R

>  <MolWeight> (775)
426.55352

>  <Cat> (775)
S7380

>  <Name> (775)
Leupeptin Hemisulfate

>  <Synonyms> (775)
N/A

>  <Target> (775)
Cathepsin B,Cysteine Protease,Serine Protease

>  <Form> (775)
sulfate

>  <CAS> (775)
103476-89-7

>  <URL> (775)
http://selleckchem.com/products/leupeptin-hemisulfate.html

$$$$
BAY57-1293.cdx
csChFnd80/03192414582D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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M  END
>  <Mol_ID> (776)
2783

>  <Formula> (776)
C18H18N4O3S2

>  <MolWeight> (776)
402.49052

>  <Cat> (776)
S7546

>  <Name> (776)
Pritelivir (BAY 57-1293)

>  <Synonyms> (776)
AIC316

>  <Target> (776)
DNA/RNA Synthesis,HSV

>  <Form> (776)
free base

>  <CAS> (776)
348086-71-5

>  <URL> (776)
http://selleckchem.com/products/bay-57-1293.html

$$$$
BMS863233.cdx
csChFnd80/03192414582D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  1  6  1  0  0  0  0
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 13  4  1  0  0  0  0
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 13 15  2  0  0  0  0
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 16 11  1  6  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
>  <Mol_ID> (777)
2784

>  <Formula> (777)
C14H13Cl2N3O2

>  <MolWeight> (777)
326.17792

>  <Cat> (777)
S7547

>  <Name> (777)
XL413 (BMS-863233)

>  <Synonyms> (777)
N/A

>  <Target> (777)
CDK

>  <Form> (777)
free base

>  <CAS> (777)
1169562-71-3

>  <URL> (777)
http://selleckchem.com/products/xl413-bms-863233.html

$$$$
FR 180204.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (778)
2785

>  <Formula> (778)
C18H13N7

>  <MolWeight> (778)
327.34272

>  <Cat> (778)
S7524

>  <Name> (778)
FR 180204

>  <Synonyms> (778)
N/A

>  <Target> (778)
ERK

>  <Form> (778)
free base

>  <CAS> (778)
865362-74-9

>  <URL> (778)
http://selleckchem.com/products/fr180204.html

$$$$
HJC0350.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (779)
2787

>  <Formula> (779)
C15H19NO2S

>  <MolWeight> (779)
277.38186

>  <Cat> (779)
S7500

>  <Name> (779)
HJC0350

>  <Synonyms> (779)
N/A

>  <Target> (779)
cAMP

>  <Form> (779)
free base

>  <CAS> (779)
885434-70-8

>  <URL> (779)
http://selleckchem.com/products/hjc0350.html

$$$$
GNE7915.cdx
csChFnd80/03192414582D

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M  END
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2789

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C19H21F4N5O3

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GNE-7915

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N/A

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LRRK2

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free base

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1351761-44-8

>  <URL> (780)
http://selleckchem.com/products/gne-7915.html

$$$$
PD173955 .cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (781)
2791

>  <Formula> (781)
C21H18Cl2N4OS

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445.36482

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S7269

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PD173955

>  <Synonyms> (781)
N/A

>  <Target> (781)
Bcr-Abl

>  <Form> (781)
free base

>  <CAS> (781)
260415-63-2

>  <URL> (781)
http://selleckchem.com/products/pd173955.html

$$$$
SB-3CT.cdx
csChFnd80/03192414582D

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2794

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C15H14O3S2

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306.39986

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S7430

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SB-3CT

>  <Synonyms> (782)
N/A

>  <Target> (782)
MMP

>  <Form> (782)
free base

>  <CAS> (782)
292605-14-2

>  <URL> (782)
http://selleckchem.com/products/sb-3ct.html

$$$$
PD 151746 .cdx
csChFnd80/03192414582D

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2799

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C11H8FNO2S

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S7424

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PD 151746

>  <Synonyms> (783)
N/A

>  <Target> (783)
Cysteine Protease

>  <Form> (783)
free base

>  <CAS> (783)
179461-52-0

>  <URL> (783)
http://selleckchem.com/products/pd-151746.html

$$$$
N6022.cdx
csChFnd80/03192414582D

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2802

>  <Formula> (784)
C24H22N4O3

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414.45648

>  <Cat> (784)
S7589

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N6022

>  <Synonyms> (784)
N/A

>  <Target> (784)
Others

>  <Form> (784)
free base

>  <CAS> (784)
1208315-24-5

>  <URL> (784)
http://selleckchem.com/products/n6022.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/03192414582D

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SF1670

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PTEN

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free base

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345630-40-2

>  <URL> (785)
http://selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/03192414582D

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2805

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C22H20FN3O2

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IM-12

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N/A

>  <Target> (786)
GSK-3

>  <Form> (786)
free base

>  <CAS> (786)
1129669-05-1

>  <URL> (786)
http://selleckchem.com/products/im-12.html

$$$$
 Optovin.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (787)
2807

>  <Formula> (787)
C15H13N3OS2

>  <MolWeight> (787)
315.41322

>  <Cat> (787)
S8073

>  <Name> (787)
Optovin

>  <Synonyms> (787)
N/A

>  <Target> (787)
TRP Channel

>  <Form> (787)
free base

>  <CAS> (787)
348575-88-2

>  <URL> (787)
http://selleckchem.com/products/optovin.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/03192414582D

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>  <Mol_ID> (788)
2809

>  <Formula> (788)
C20H18FN5O2

>  <MolWeight> (788)
379.3876232

>  <Cat> (788)
S7097

>  <Name> (788)
HSP990 (NVP-HSP990)

>  <Synonyms> (788)
N/A

>  <Target> (788)
Apoptosis related,HSP (HSP90)

>  <Form> (788)
free base

>  <CAS> (788)
934343-74-5

>  <URL> (788)
http://selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/03192414582D

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>  <Mol_ID> (789)
2814

>  <Formula> (789)
C15H22N2O3

>  <MolWeight> (789)
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>  <Cat> (789)
S7595

>  <Name> (789)
Santacruzamate A (CAY10683)

>  <Synonyms> (789)
N/A

>  <Target> (789)
HDAC

>  <Form> (789)
free base

>  <CAS> (789)
1477949-42-0

>  <URL> (789)
http://selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
INCB024360.cdx
csChFnd80/03192414582D

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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (790)
2821

>  <Formula> (790)
C9H7ClFN5O2

>  <MolWeight> (790)
271.6355832

>  <Cat> (790)
S7587

>  <Name> (790)
Epacadostat (INCB024360) analogue

>  <Synonyms> (790)
INCB14943

>  <Target> (790)
IDO/TDO

>  <Form> (790)
free base

>  <CAS> (790)
914471-09-3

>  <URL> (790)
http://selleckchem.com/products/incb024360.html

$$$$
GNE-9605.cdx
csChFnd80/03192414582D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.5868   11.7866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868   10.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7992    9.6866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0117   10.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0117   11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7992   12.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2241   12.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4365   11.7866    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2241   13.8866    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4365   13.1866    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2241    9.6866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4365   10.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5070    7.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    7.8964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8515    4.9996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4591    5.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    4.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    2.7344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980    2.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209    3.7207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8132    3.5743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 15 19  1  0  0  0  0
 20 16  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  1  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 27  1  0  0  0  0
M  END
>  <Mol_ID> (791)
2822

>  <Formula> (791)
C17H20ClF4N7O

>  <MolWeight> (791)
449.8336128

>  <Cat> (791)
S7368

>  <Name> (791)
GNE-9605

>  <Synonyms> (791)
N/A

>  <Target> (791)
LRRK2

>  <Form> (791)
free base

>  <CAS> (791)
1536200-31-3

>  <URL> (791)
http://selleckchem.com/products/gne-9605.html

$$$$
filgotinib.cdx
csChFnd80/03192414582D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 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
    9.2917    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 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
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  5  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (792)
2823

>  <Formula> (792)
C21H23N5O3S

>  <MolWeight> (792)
425.50402

>  <Cat> (792)
S7605

>  <Name> (792)
Filgotinib (GLPG0634)

>  <Synonyms> (792)
N/A

>  <Target> (792)
JAK

>  <Form> (792)
free base

>  <CAS> (792)
1206161-97-8

>  <URL> (792)
http://selleckchem.com/products/filgotinib.html

$$$$
PFI-3.cdx
csChFnd80/03192414582D

 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
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    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> (793)
2825

>  <Formula> (793)
C19H19N3O2

>  <MolWeight> (793)
321.37306

>  <Cat> (793)
S7315

>  <Name> (793)
PFI-3

>  <Synonyms> (793)
N/A

>  <Target> (793)
Epigenetic Reader Domain

>  <Form> (793)
free base

>  <CAS> (793)
1819363-80-8

>  <URL> (793)
http://selleckchem.com/products/pfi-3.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/03192414582D

 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> (794)
2829

>  <Formula> (794)
C15H17ClIN3O3

>  <MolWeight> (794)
449.67125

>  <Cat> (794)
S7331

>  <Name> (794)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (794)
N/A

>  <Target> (794)
Ras

>  <Form> (794)
free base

>  <CAS> (794)
1469337-95-8

>  <URL> (794)
http://selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
Tasquinimod .cdx
csChFnd80/03192414582D

 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
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M  END
>  <Mol_ID> (795)
2830

>  <Formula> (795)
C20H17F3N2O4

>  <MolWeight> (795)
406.3551896

>  <Cat> (795)
S7617

>  <Name> (795)
Tasquinimod

>  <Synonyms> (795)
ABR-215050

>  <Target> (795)
HDAC

>  <Form> (795)
free base

>  <CAS> (795)
254964-60-8

>  <URL> (795)
http://selleckchem.com/products/tasquinimod.html

$$$$
MG 101.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (796)
2836

>  <Formula> (796)
C20H37N3O4

>  <MolWeight> (796)
383.52548

>  <Cat> (796)
S7386

>  <Name> (796)
MG-101 (ALLN)

>  <Synonyms> (796)
Calpain inhibitor-1, Ac-LLnL-CHO

>  <Target> (796)
Cysteine Protease

>  <Form> (796)
Oxalate

>  <CAS> (796)
110044-82-1

>  <URL> (796)
http://selleckchem.com/products/mg-101-alln.html

$$$$
Splitomicin.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (797)
2837

>  <Formula> (797)
C13H10O2

>  <MolWeight> (797)
198.2173

>  <Cat> (797)
S7593

>  <Name> (797)
Splitomicin

>  <Synonyms> (797)
N/A

>  <Target> (797)
HDAC

>  <Form> (797)
free base

>  <CAS> (797)
5690-03-9

>  <URL> (797)
http://selleckchem.com/products/splitomicin.html

$$$$
LY2874455.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (798)
2838

>  <Formula> (798)
C21H19Cl2N5O2

>  <MolWeight> (798)
444.31386

>  <Cat> (798)
S7057

>  <Name> (798)
LY2874455

>  <Synonyms> (798)
N/A

>  <Target> (798)
FGFR,VEGFR

>  <Form> (798)
free base

>  <CAS> (798)
1254473-64-7

>  <URL> (798)
http://selleckchem.com/products/ly2874455.html

$$$$
URMC-099.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (799)
2839

>  <Formula> (799)
C27H27N5

>  <MolWeight> (799)
421.53678

>  <Cat> (799)
S7343

>  <Name> (799)
URMC-099

>  <Synonyms> (799)
N/A

>  <Target> (799)
Autophagy,Bcr-Abl,LRRK2,Mixed Lineage Kinase

>  <Form> (799)
free base

>  <CAS> (799)
1229582-33-5

>  <URL> (799)
http://selleckchem.com/products/urmc-099.html

$$$$
UMI-77 .cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (800)
2840

>  <Formula> (800)
C18H14BrNO5S2

>  <MolWeight> (800)
468.34146

>  <Cat> (800)
S7531

>  <Name> (800)
UMI-77

>  <Synonyms> (800)
N/A

>  <Target> (800)
Bcl-2

>  <Form> (800)
free base

>  <CAS> (800)
518303-20-3

>  <URL> (800)
http://selleckchem.com/products/umi-77.html

$$$$
MI-3.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (801)
2842

>  <Formula> (801)
C18H25N5S2

>  <MolWeight> (801)
375.5546

>  <Cat> (801)
S7619

>  <Name> (801)
MI-3 (Menin-MLL Inhibitor)

>  <Synonyms> (801)
N/A

>  <Target> (801)
Histone Methyltransferase,MLL

>  <Form> (801)
free base

>  <CAS> (801)
1271738-59-0

>  <URL> (801)
http://selleckchem.com/products/mi-3-menin-mll-inhibitor.html

$$$$
LY2119620.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (802)
2843

>  <Formula> (802)
C19H24ClN5O3S

>  <MolWeight> (802)
437.94356

>  <Cat> (802)
S7366

>  <Name> (802)
LY2119620

>  <Synonyms> (802)
N/A

>  <Target> (802)
AChR

>  <Form> (802)
free base

>  <CAS> (802)
886047-22-9

>  <URL> (802)
http://selleckchem.com/products/ly2119620.html

$$$$
EW-7197.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (803)
2847

>  <Formula> (803)
C22H18FN7

>  <MolWeight> (803)
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>  <Cat> (803)
S7530

>  <Name> (803)
Vactosertib (TEW-7197)

>  <Synonyms> (803)
EW-7197

>  <Target> (803)
TGF-beta/Smad

>  <Form> (803)
free base

>  <CAS> (803)
1352608-82-2

>  <URL> (803)
http://selleckchem.com/products/ew-7197.html

$$$$
Kartogenin.cdx
csChFnd80/03192414582D

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KGN

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TGF-beta/Smad

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free base

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4727-31-5

>  <URL> (804)
http://selleckchem.com/products/kartogenin.html

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VS-5584 (SB2343)

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N/A

>  <Target> (805)
PI3K

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free base

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1246560-33-7

>  <URL> (805)
http://selleckchem.com/products/vs-5584-sb2343.html

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>  <Formula> (806)
C25H24N4O2

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>  <Name> (806)
Bisindolylmaleimide I (GF109203X)

>  <Synonyms> (806)
GO 6850

>  <Target> (806)
PKC

>  <Form> (806)
free base

>  <CAS> (806)
133052-90-1

>  <URL> (806)
http://selleckchem.com/products/gf109203x.html

$$$$
PJ34.cdx
csChFnd80/03192414582D

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2855

>  <Formula> (807)
C17H18ClN3O2

>  <MolWeight> (807)
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>  <Cat> (807)
S7300

>  <Name> (807)
PJ34 HCl

>  <Synonyms> (807)
N/A

>  <Target> (807)
PARP

>  <Form> (807)
Hydrochloride

>  <CAS> (807)
344458-15-7

>  <URL> (807)
http://selleckchem.com/products/pj34-hcl.html

$$$$
Cerdulatinib (PRT-062070).cdx
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>  <Formula> (808)
C20H28ClN7O3S

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>  <Cat> (808)
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>  <Name> (808)
Cerdulatinib (PRT062070) hydrochloride

>  <Synonyms> (808)
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>  <Target> (808)
JAK,Syk

>  <Form> (808)
hydrochloride

>  <CAS> (808)
1369761-01-2

>  <URL> (808)
http://selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
CID755673.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (809)
2862

>  <Formula> (809)
C12H11NO3

>  <MolWeight> (809)
217.22064

>  <Cat> (809)
S7188

>  <Name> (809)
CID755673

>  <Synonyms> (809)
N/A

>  <Target> (809)
CaMK,PKD

>  <Form> (809)
free base

>  <CAS> (809)
521937-07-5

>  <URL> (809)
http://selleckchem.com/products/cid755673.html

$$$$
SB225002.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (810)
2866

>  <Formula> (810)
C13H10BrN3O4

>  <MolWeight> (810)
352.1402

>  <Cat> (810)
S7651

>  <Name> (810)
SB225002

>  <Synonyms> (810)
N/A

>  <Target> (810)
CXCR

>  <Form> (810)
free base

>  <CAS> (810)
182498-32-4

>  <URL> (810)
http://selleckchem.com/products/sb225002.html

$$$$
MI-2 (Menin-MLL inhibitor).cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (811)
2867

>  <Formula> (811)
C18H25N5S2

>  <MolWeight> (811)
375.5546

>  <Cat> (811)
S7618

>  <Name> (811)
MI-2 (Menin-MLL Inhibitor)

>  <Synonyms> (811)
N/A

>  <Target> (811)
Histone Methyltransferase,MLL

>  <Form> (811)
free base

>  <CAS> (811)
1271738-62-5

>  <URL> (811)
http://selleckchem.com/products/mi-2-menin-mll-inhibitor.html

$$$$
KPT-335.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (812)
2872

>  <Formula> (812)
C18H12F6N6O

>  <MolWeight> (812)
442.3178992

>  <Cat> (812)
S7707

>  <Name> (812)
Verdinexor (KPT-335)

>  <Synonyms> (812)
ATG-527

>  <Target> (812)
CRM1

>  <Form> (812)
free base

>  <CAS> (812)
1392136-43-4

>  <URL> (812)
http://selleckchem.com/products/verdinexor-kpt-335.html

$$$$
SP2509.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (813)
2874

>  <Formula> (813)
C19H20ClN3O5S

>  <MolWeight> (813)
437.8972

>  <Cat> (813)
S7680

>  <Name> (813)
SP2509

>  <Synonyms> (813)
HCI-2509

>  <Target> (813)
Apoptosis related,Autophagy,Histone Demethylase,LSD1

>  <Form> (813)
free base

>  <CAS> (813)
1423715-09-6

>  <URL> (813)
http://selleckchem.com/products/sp2509.html

$$$$
GSK1324726A (I-BET726).cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (814)
2875

>  <Formula> (814)
C25H23ClN2O3

>  <MolWeight> (814)
434.91472

>  <Cat> (814)
S7620

>  <Name> (814)
GSK1324726A (I-BET726)

>  <Synonyms> (814)
N/A

>  <Target> (814)
Epigenetic Reader Domain

>  <Form> (814)
free base

>  <CAS> (814)
1300031-52-0

>  <URL> (814)
http://selleckchem.com/products/gsk1324726a-i-bet726.html

$$$$
ML141.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (815)
2879

>  <Formula> (815)
C22H21N3O3S

>  <MolWeight> (815)
407.48544

>  <Cat> (815)
S7686

>  <Name> (815)
ML141

>  <Synonyms> (815)
CID-2950007

>  <Target> (815)
Apoptosis related,p38 MAPK,Rho

>  <Form> (815)
free base

>  <CAS> (815)
71203-35-5

>  <URL> (815)
http://selleckchem.com/products/ml141.html

$$$$
PX-478 2HCl.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (816)
2881

>  <Formula> (816)
C13H20Cl4N2O3

>  <MolWeight> (816)
394.1215

>  <Cat> (816)
S7612

>  <Name> (816)
PX-478 2HCl

>  <Synonyms> (816)
N/A

>  <Target> (816)
Apoptosis related,HIF

>  <Form> (816)
dihydrochloride

>  <CAS> (816)
685898-44-6

>  <URL> (816)
http://selleckchem.com/products/px-478-2hcl.html

$$$$
YK-4-279.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (817)
2883

>  <Formula> (817)
C17H13Cl2NO4

>  <MolWeight> (817)
366.19542

>  <Cat> (817)
S7679

>  <Name> (817)
YK-4-279

>  <Synonyms> (817)
N/A

>  <Target> (817)
DNA/RNA Synthesis

>  <Form> (817)
free base

>  <CAS> (817)
1037184-44-3

>  <URL> (817)
http://selleckchem.com/products/yk-4-279.html

$$$$
Reversine.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (818)
2884

>  <Formula> (818)
C21H27N7O

>  <MolWeight> (818)
393.48538

>  <Cat> (818)
S7588

>  <Name> (818)
Reversine

>  <Synonyms> (818)
N/A

>  <Target> (818)
Adenosine Receptor,Aurora Kinase

>  <Form> (818)
free base

>  <CAS> (818)
656820-32-5

>  <URL> (818)
http://selleckchem.com/products/reversine.html

$$$$
CAY10603.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (819)
2885

>  <Formula> (819)
C22H30N4O6

>  <MolWeight> (819)
446.4968

>  <Cat> (819)
S7596

>  <Name> (819)
CAY10603

>  <Synonyms> (819)
BML-281

>  <Target> (819)
HDAC

>  <Form> (819)
free base

>  <CAS> (819)
1045792-66-2

>  <URL> (819)
http://selleckchem.com/products/cay10603.html

$$$$
SU 9516.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (820)
2886

>  <Formula> (820)
C13H11N3O2

>  <MolWeight> (820)
241.24534

>  <Cat> (820)
S7636

>  <Name> (820)
SU9516

>  <Synonyms> (820)
N/A

>  <Target> (820)
CDK

>  <Form> (820)
free base

>  <CAS> (820)
377090-84-1

>  <URL> (820)
http://selleckchem.com/products/su9516.html

$$$$
Piperlongumine.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (821)
2887

>  <Formula> (821)
C17H19NO5

>  <MolWeight> (821)
317.33646

>  <Cat> (821)
S7551

>  <Name> (821)
Piperlongumine

>  <Synonyms> (821)
PPLGM, Piplartine

>  <Target> (821)
CRM1,ROS

>  <Form> (821)
free base

>  <CAS> (821)
20069-09-4

>  <URL> (821)
http://selleckchem.com/products/piperlongumine.html

$$$$
AT13148.cdx
csChFnd80/03192414582D

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2888

>  <Formula> (822)
C17H16ClN3O

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>  <Cat> (822)
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AT13148

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N/A

>  <Target> (822)
Akt,PKA,ROCK,S6 Kinase

>  <Form> (822)
free base

>  <CAS> (822)
1056901-62-2

>  <URL> (822)
http://selleckchem.com/products/at13148.html

$$$$
LMK-235.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (823)
2889

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LMK-235

>  <Synonyms> (823)
N/A

>  <Target> (823)
HDAC

>  <Form> (823)
free base

>  <CAS> (823)
1418033-25-6

>  <URL> (823)
http://selleckchem.com/products/lmk-235.html

$$$$
BMH-21.cdx
csChFnd80/03192414582D

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2891

>  <Formula> (824)
C21H20N4O2

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S7718

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BMH-21

>  <Synonyms> (824)
N/A

>  <Target> (824)
DNA/RNA Synthesis

>  <Form> (824)
free base

>  <CAS> (824)
896705-16-1

>  <URL> (824)
http://selleckchem.com/products/bmh-21.html

$$$$
TAI-1.cdx
csChFnd80/03192414582D

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2894

>  <Formula> (825)
C24H21N3O3S

>  <MolWeight> (825)
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>  <Cat> (825)
S7495

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TAI-1

>  <Synonyms> (825)
N/A

>  <Target> (825)
Microtubule Associated

>  <Form> (825)
free base

>  <CAS> (825)
1334921-03-7

>  <URL> (825)
http://selleckchem.com/products/tai-1.html

$$$$
MS436.cdx
csChFnd80/03192414582D

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2895

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C18H17N5O3S

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MS436

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N/A

>  <Target> (826)
Epigenetic Reader Domain

>  <Form> (826)
free base

>  <CAS> (826)
1395084-25-9

>  <URL> (826)
http://selleckchem.com/products/ms436.html

$$$$
GSK2578215A.cdx
csChFnd80/03192414582D

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GSK2578215A

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LRRK2

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free base

>  <CAS> (827)
1285515-21-0

>  <URL> (827)
http://selleckchem.com/products/gsk2578215a.html

$$$$
HPOB.cdx
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HPOB

>  <Synonyms> (828)
N/A

>  <Target> (828)
HDAC

>  <Form> (828)
free base

>  <CAS> (828)
1429651-50-2

>  <URL> (828)
http://selleckchem.com/products/hpob.html

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>  <Name> (829)
ML324

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N/A

>  <Target> (829)
CMV,Histone Demethylase,JMJD

>  <Form> (829)
free base

>  <CAS> (829)
1222800-79-4

>  <URL> (829)
http://selleckchem.com/products/ml324.html

$$$$
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>  <Mol_ID> (830)
2901

>  <Formula> (830)
C23H21N5O3S

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447.50954

>  <Cat> (830)
S7555

>  <Name> (830)
Domatinostat (4SC-202)

>  <Synonyms> (830)
N/A

>  <Target> (830)
HDAC

>  <Form> (830)
free base

>  <CAS> (830)
910462-43-0

>  <URL> (830)
http://selleckchem.com/products/4sc-202.html

$$$$
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TH588

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>  <Form> (831)
free base

>  <CAS> (831)
1609960-31-7

>  <URL> (831)
http://selleckchem.com/products/th588.html

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M  END
>  <Mol_ID> (832)
2903

>  <Formula> (832)
C24H20N4O4S

>  <MolWeight> (832)
460.505

>  <Cat> (832)
S7685

>  <Name> (832)
SecinH3

>  <Synonyms> (832)
N/A

>  <Target> (832)
cytohesin

>  <Form> (832)
free base

>  <CAS> (832)
853625-60-2

>  <URL> (832)
http://selleckchem.com/products/secinh3.html

$$$$
GSK2830371.cdx
csChFnd80/03192414582D

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  1  6  1  0  0  0  0
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M  END
>  <Mol_ID> (833)
2904

>  <Formula> (833)
C23H29ClN4O2S

>  <MolWeight> (833)
461.01996

>  <Cat> (833)
S7573

>  <Name> (833)
GSK2830371

>  <Synonyms> (833)
N/A

>  <Target> (833)
phosphatase

>  <Form> (833)
free base

>  <CAS> (833)
1404456-53-6

>  <URL> (833)
http://selleckchem.com/products/gsk2830371.html

$$$$
OF-1.cdx
csChFnd80/03192414582D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.5495    3.4927    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
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  8  9  1  0  0  0  0
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  9 23  1  0  0  0  0
  8 24  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (834)
2905

>  <Formula> (834)
C17H18BrN3O4S

>  <MolWeight> (834)
440.31152

>  <Cat> (834)
S7681

>  <Name> (834)
OF-1

>  <Synonyms> (834)
N/A

>  <Target> (834)
Epigenetic Reader Domain

>  <Form> (834)
free base

>  <CAS> (834)
919973-83-4

>  <URL> (834)
http://selleckchem.com/products/of-1.html

$$$$
FTI 277 HCl.cdx
csChFnd80/03192414582D

 31 31  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
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (835)
2908

>  <Formula> (835)
C22H30ClN3O3S2

>  <MolWeight> (835)
484.0749

>  <Cat> (835)
S7465

>  <Name> (835)
FTI 277 HCl

>  <Synonyms> (835)
N/A

>  <Target> (835)
Anti-infection,Apoptosis related,FTase,Transferase

>  <Form> (835)
hydrochloride salt

>  <CAS> (835)
180977-34-8

>  <URL> (835)
http://selleckchem.com/products/fti-277-hcl.html

$$$$
GKT137831.cdx
csChFnd80/03192414582D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    6.3176    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17  1  2  0  0  0  0
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M  END
>  <Mol_ID> (836)
2909

>  <Formula> (836)
C21H19ClN4O2

>  <MolWeight> (836)
394.85416

>  <Cat> (836)
S7171

>  <Name> (836)
Setanaxib (GKT137831)

>  <Synonyms> (836)
GKT831

>  <Target> (836)
Ferroptosis,NADPH-oxidase,ROS

>  <Form> (836)
free base

>  <CAS> (836)
1218942-37-0

>  <URL> (836)
http://selleckchem.com/products/gkt137831.html

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/03192414582D

 32 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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2910

>  <Formula> (837)
C24H28Cl2N2O4

>  <MolWeight> (837)
479.39612

>  <Cat> (837)
S7720

>  <Name> (837)
SBE 13 HCl

>  <Synonyms> (837)
N/A

>  <Target> (837)
PLK

>  <Form> (837)
hydrochloride

>  <CAS> (837)
1052532-15-6

>  <URL> (837)
http://selleckchem.com/products/sbe-13-hcl.html

$$$$
Bikinin.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (838)
2911

>  <Formula> (838)
C9H9BrN2O3

>  <MolWeight> (838)
273.08336

>  <Cat> (838)
S7722

>  <Name> (838)
Bikinin

>  <Synonyms> (838)
N/A

>  <Target> (838)
GSK-3

>  <Form> (838)
free base

>  <CAS> (838)
188011-69-0

>  <URL> (838)
http://selleckchem.com/products/bikinin.html

$$$$
SD208.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (839)
2913

>  <Formula> (839)
C17H10ClFN6

>  <MolWeight> (839)
352.7529032

>  <Cat> (839)
S7624

>  <Name> (839)
SD-208

>  <Synonyms> (839)
N/A

>  <Target> (839)
TGF-beta/Smad

>  <Form> (839)
free base

>  <CAS> (839)
627536-09-8

>  <URL> (839)
http://selleckchem.com/products/sd-208.html

$$$$
XEN445.cdx
csChFnd80/03192414582D

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A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
M  END
>  <Mol_ID> (840)
2915

>  <Formula> (840)
C18H17F3N2O3R

>  <MolWeight> (840)
366.3343896

>  <Cat> (840)
S7457

>  <Name> (840)
XEN445

>  <Synonyms> (840)
N/A

>  <Target> (840)
Lipase

>  <Form> (840)
free base

>  <CAS> (840)
1515856-92-4

>  <URL> (840)
http://selleckchem.com/products/xen445.html

$$$$
SB 334867.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (841)
2916

>  <Formula> (841)
C17H13N5O2

>  <MolWeight> (841)
319.31742

>  <Cat> (841)
S7585

>  <Name> (841)
SB-334867

>  <Synonyms> (841)
N/A

>  <Target> (841)
OX Receptor

>  <Form> (841)
free base

>  <CAS> (841)
792173-99-0

>  <URL> (841)
http://selleckchem.com/products/sb-334867.html

$$$$
CCG-1423.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (842)
2918

>  <Formula> (842)
C18H13ClF6N2O3

>  <MolWeight> (842)
454.7508392

>  <Cat> (842)
S7719

>  <Name> (842)
CCG-1423

>  <Synonyms> (842)
N/A

>  <Target> (842)
Rho

>  <Form> (842)
free base

>  <CAS> (842)
285986-88-1

>  <URL> (842)
http://selleckchem.com/products/ccg-1423.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (843)
2922

>  <Formula> (843)
C24H29FN6O5

>  <MolWeight> (843)
500.5226632

>  <Cat> (843)
S7765

>  <Name> (843)
Dovitinib (TKI258) Lactate monohydrate

>  <Synonyms> (843)
CHIR258

>  <Target> (843)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (843)
Lactate monohydrate

>  <CAS> (843)
915769-50-5 (monohydrate)

>  <URL> (843)
http://selleckchem.com/products/dovitinib-tki258-lactate.html

$$$$
BLZ945.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (844)
2923

>  <Formula> (844)
C20H22N4O3S

>  <MolWeight> (844)
398.47868

>  <Cat> (844)
S7725

>  <Name> (844)
BLZ945

>  <Synonyms> (844)
Sotuletinib

>  <Target> (844)
CSF-1R

>  <Form> (844)
free base

>  <CAS> (844)
953769-46-5

>  <URL> (844)
http://selleckchem.com/products/blz945.html

$$$$
Calpeptin.cdx
csChFnd80/03192414582D

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  8  9  1  0  0  0  0
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 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (845)
2924

>  <Formula> (845)
C20H30N2O4

>  <MolWeight> (845)
362.4632

>  <Cat> (845)
S7396

>  <Name> (845)
Calpeptin

>  <Synonyms> (845)
N/A

>  <Target> (845)
Apoptosis related,Cysteine Protease

>  <Form> (845)
free base

>  <CAS> (845)
117591-20-5

>  <URL> (845)
http://selleckchem.com/products/calpeptin.html

$$$$
CH5183284 (Debio 1347).cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (846)
2926

>  <Formula> (846)
C20H16N6O

>  <MolWeight> (846)
356.38064

>  <Cat> (846)
S7665

>  <Name> (846)
Zoligratinib (Debio-1347)

>  <Synonyms> (846)
CH5183284, FF284

>  <Target> (846)
FGFR

>  <Form> (846)
free base

>  <CAS> (846)
1265229-25-1

>  <URL> (846)
http://selleckchem.com/products/ch5183284-debio-1347.html

$$$$
UNC0379.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (847)
2927

>  <Formula> (847)
C23H35N5O2

>  <MolWeight> (847)
413.5563

>  <Cat> (847)
S7570

>  <Name> (847)
UNC0379

>  <Synonyms> (847)
N/A

>  <Target> (847)
Histone Methyltransferase,SETD

>  <Form> (847)
free base

>  <CAS> (847)
1620401-82-2

>  <URL> (847)
http://selleckchem.com/products/unc0379.html

$$$$
CH-223191.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (848)
2928

>  <Formula> (848)
C19H19N5O

>  <MolWeight> (848)
333.38706

>  <Cat> (848)
S7711

>  <Name> (848)
CH-223191

>  <Synonyms> (848)
N/A

>  <Target> (848)
AhR

>  <Form> (848)
free base

>  <CAS> (848)
301326-22-7

>  <URL> (848)
http://selleckchem.com/products/ch-223191.html

$$$$
GSK-LSD1  dihydrochloride.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (849)
2929

>  <Formula> (849)
C14H22Cl2N2

>  <MolWeight> (849)
289.24388

>  <Cat> (849)
S7574

>  <Name> (849)
GSK-LSD1 2HCl

>  <Synonyms> (849)
N/A

>  <Target> (849)
Histone Demethylase,LSD1

>  <Form> (849)
dihydrochloride

>  <CAS> (849)
2102933-95-7

>  <URL> (849)
http://selleckchem.com/products/gsk-lsd1-2hcl.html

$$$$
SB273005.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (850)
2931

>  <Formula> (850)
C22H24F3N3O4

>  <MolWeight> (850)
451.4388696

>  <Cat> (850)
S7540

>  <Name> (850)
SB273005

>  <Synonyms> (850)
N/A

>  <Target> (850)
Integrin

>  <Form> (850)
free base

>  <CAS> (850)
205678-31-5

>  <URL> (850)
http://selleckchem.com/products/sb273005.html

$$$$
GSK1265744.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (851)
2933

>  <Formula> (851)
C19H17F2N3O5

>  <MolWeight> (851)
405.3521864

>  <Cat> (851)
S7766

>  <Name> (851)
Cabotegravir (GSK1265744)

>  <Synonyms> (851)
GSK744, S/GSK1265744

>  <Target> (851)
Integrase

>  <Form> (851)
free base

>  <CAS> (851)
1051375-10-0

>  <URL> (851)
http://selleckchem.com/products/cabotegravir-gsk744-gsk1265744.html

$$$$
EPZ015666.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (852)
2936

>  <Formula> (852)
C20H25N5O3

>  <MolWeight> (852)
383.4442

>  <Cat> (852)
S7748

>  <Name> (852)
EPZ015666 (GSK3235025)

>  <Synonyms> (852)
GSK3235025

>  <Target> (852)
Histone Methyltransferase,PRMT

>  <Form> (852)
free base

>  <CAS> (852)
1616391-65-1

>  <URL> (852)
http://selleckchem.com/products/epz015666.html

$$$$
ANA-12.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (853)
2937

>  <Formula> (853)
C22H21N3O3S

>  <MolWeight> (853)
407.48544

>  <Cat> (853)
S7745

>  <Name> (853)
ANA-12

>  <Synonyms> (853)
N/A

>  <Target> (853)
Trk receptor

>  <Form> (853)
free base

>  <CAS> (853)
219766-25-3

>  <URL> (853)
http://selleckchem.com/products/ana-12.html

$$$$
LB-100.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (854)
2942

>  <Formula> (854)
C13H20N2O4

>  <MolWeight> (854)
268.3089

>  <Cat> (854)
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LB-100

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N/A

>  <Target> (854)
PP2A

>  <Form> (854)
free base

>  <CAS> (854)
1026680-07-8

>  <URL> (854)
http://selleckchem.com/products/lb-100.html

$$$$
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free base

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872573-93-8

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>  <Formula> (860)
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>  <MolWeight> (860)
427.3231832

>  <Cat> (860)
S7521

>  <Name> (860)
Afuresertib (GSK2110183)

>  <Synonyms> (860)
N/A

>  <Target> (860)
Akt

>  <Form> (860)
free base

>  <CAS> (860)
1047644-62-1

>  <URL> (860)
http://selleckchem.com/products/afuresertib-gsk2110183.html

$$$$
GNE-317.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (861)
2959

>  <Formula> (861)
C19H22N6O3S

>  <MolWeight> (861)
414.48138

>  <Cat> (861)
S7798

>  <Name> (861)
GNE-317

>  <Synonyms> (861)
N/A

>  <Target> (861)
PI3K

>  <Form> (861)
free base

>  <CAS> (861)
1394076-92-6

>  <URL> (861)
http://selleckchem.com/products/gne-317.html

$$$$
LDN-214117.cdx
csChFnd80/03192414582D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  8  1  0  0  0  0
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 19  7  1  0  0  0  0
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 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (862)
2961

>  <Formula> (862)
C25H29N3O3

>  <MolWeight> (862)
419.51606

>  <Cat> (862)
S7627

>  <Name> (862)
LDN-214117

>  <Synonyms> (862)
N/A

>  <Target> (862)
TGF-beta/Smad

>  <Form> (862)
free base

>  <CAS> (862)
1627503-67-6

>  <URL> (862)
http://selleckchem.com/products/ldn-214117.html

$$$$
Purvalanol A.cdx
csChFnd80/03192414582D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    8.1019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 25  1  0  0  0  0
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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (863)
2963

>  <Formula> (863)
C19H25ClN6O

>  <MolWeight> (863)
388.8944

>  <Cat> (863)
S7793

>  <Name> (863)
Purvalanol A

>  <Synonyms> (863)
N/A

>  <Target> (863)
Apoptosis related,Autophagy,CDK

>  <Form> (863)
free base

>  <CAS> (863)
212844-53-6

>  <URL> (863)
http://selleckchem.com/products/purvalanol-a.html

$$$$
AZD2932.cdx
csChFnd80/03192414582D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
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 10 15  1  0  0  0  0
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 27 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 29 31  1  0  0  0  0
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 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (864)
2964

>  <Formula> (864)
C24H25N5O4

>  <MolWeight> (864)
447.4864

>  <Cat> (864)
S7003

>  <Name> (864)
AZD2932

>  <Synonyms> (864)
N/A

>  <Target> (864)
c-Kit,FLT3,PDGFR,VEGFR

>  <Form> (864)
free base

>  <CAS> (864)
883986-34-3

>  <URL> (864)
http://selleckchem.com/products/azd2932.html

$$$$
NU1025.cdx
csChFnd80/03192414582D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (865)
2965

>  <Formula> (865)
C9H8N2O2

>  <MolWeight> (865)
176.17202

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S7730

>  <Name> (865)
NU1025

>  <Synonyms> (865)
NSC 696807

>  <Target> (865)
PARP

>  <Form> (865)
free base

>  <CAS> (865)
90417-38-2

>  <URL> (865)
http://selleckchem.com/products/nu1025.html

$$$$
Anisomycin.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (866)
2967

>  <Formula> (866)
C14H19NO4

>  <MolWeight> (866)
265.30496

>  <Cat> (866)
S7409

>  <Name> (866)
Anisomycin

>  <Synonyms> (866)
Flagecidin, Wuningmeisu C

>  <Target> (866)
Apoptosis related,Autophagy,JNK

>  <Form> (866)
free base

>  <CAS> (866)
22862-76-6

>  <URL> (866)
http://selleckchem.com/products/anisomycin.html

$$$$
MHY1485.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (867)
2968

>  <Formula> (867)
C17H21N7O4

>  <MolWeight> (867)
387.39314

>  <Cat> (867)
S7811

>  <Name> (867)
MHY1485

>  <Synonyms> (867)
N/A

>  <Target> (867)
Autophagy,mTOR

>  <Form> (867)
free base

>  <CAS> (867)
326914-06-1

>  <URL> (867)
http://selleckchem.com/products/mhy1485.html

$$$$
SU6656.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (868)
2970

>  <Formula> (868)
C19H21N3O3S

>  <MolWeight> (868)
371.45334

>  <Cat> (868)
S7774

>  <Name> (868)
SU6656

>  <Synonyms> (868)
N/A

>  <Target> (868)
Src

>  <Form> (868)
free base

>  <CAS> (868)
330161-87-0

>  <URL> (868)
http://selleckchem.com/products/su6656.html

$$$$
A-438079 HCl.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (869)
2971

>  <Formula> (869)
C13H10Cl3N5

>  <MolWeight> (869)
342.611

>  <Cat> (869)
S7705

>  <Name> (869)
A-438079 HCl

>  <Synonyms> (869)
N/A

>  <Target> (869)
P2 Receptor

>  <Form> (869)
Hydrochloride

>  <CAS> (869)
899431-18-6

>  <URL> (869)
http://selleckchem.com/products/a-438079-hcl.html

$$$$
KNK437.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (870)
2972

>  <Formula> (870)
C13H11NO4

>  <MolWeight> (870)
245.23074

>  <Cat> (870)
S7750

>  <Name> (870)
KNK437

>  <Synonyms> (870)
N/A

>  <Target> (870)
HSP (HSP90)

>  <Form> (870)
free base

>  <CAS> (870)
218924-25-5

>  <URL> (870)
http://selleckchem.com/products/knk437.html

$$$$
D 4476.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (871)
2974

>  <Formula> (871)
C23H18N4O3

>  <MolWeight> (871)
398.41402

>  <Cat> (871)
S7642

>  <Name> (871)
D 4476

>  <Synonyms> (871)
N/A

>  <Target> (871)
Casein Kinase

>  <Form> (871)
free base

>  <CAS> (871)
301836-43-1

>  <URL> (871)
http://selleckchem.com/products/d-4476.html

$$$$
AT7519 HCl.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (872)
2977

>  <Formula> (872)
C16H18Cl3N5O2

>  <MolWeight> (872)
418.70542

>  <Cat> (872)
S7808

>  <Name> (872)
AT7519 HCl

>  <Synonyms> (872)
N/A

>  <Target> (872)
CDK

>  <Form> (872)
Hydrochloride

>  <CAS> (872)
902135-91-5

>  <URL> (872)
http://selleckchem.com/products/at7519-hcl.html

$$$$
GSK J1.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (873)
2982

>  <Formula> (873)
C22H23N5O2

>  <MolWeight> (873)
389.45032

>  <Cat> (873)
S7581

>  <Name> (873)
GSK J1

>  <Synonyms> (873)
N/A

>  <Target> (873)
Histone Demethylase,JMJD

>  <Form> (873)
free base

>  <CAS> (873)
1373422-53-7

>  <URL> (873)
http://selleckchem.com/products/gsk-j1.html

$$$$
BG45.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (874)
2983

>  <Formula> (874)
C11H10N4O

>  <MolWeight> (874)
214.2233

>  <Cat> (874)
S7689

>  <Name> (874)
BG45

>  <Synonyms> (874)
N/A

>  <Target> (874)
HDAC

>  <Form> (874)
free base

>  <CAS> (874)
926259-99-6

>  <URL> (874)
http://selleckchem.com/products/bg45.html

$$$$
HTH-01-015.cdx
csChFnd80/03192414582D

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N/A

>  <Target> (875)
AMPK

>  <Form> (875)
free base

>  <CAS> (875)
1613724-42-7

>  <URL> (875)
http://selleckchem.com/products/hth-01-015.html

$$$$
BVD-523.cdx
csChFnd80/03192414582D

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C21H22Cl2N4O2

>  <MolWeight> (876)
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>  <Cat> (876)
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>  <Name> (876)
Ulixertinib (BVD-523)

>  <Synonyms> (876)
VRT752271

>  <Target> (876)
ERK

>  <Form> (876)
free base

>  <CAS> (876)
869886-67-9

>  <URL> (876)
http://selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
Licochalcone A.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (877)
2991

>  <Formula> (877)
C21H22O4

>  <MolWeight> (877)
338.39698

>  <Cat> (877)
S7828

>  <Name> (877)
Licochalcone A

>  <Synonyms> (877)
N/A

>  <Target> (877)
Estrogen/progestogen Receptor

>  <Form> (877)
free base

>  <CAS> (877)
58749-22-7

>  <URL> (877)
http://selleckchem.com/products/licochalcone-a.html

$$$$
E3330.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (878)
2992

>  <Formula> (878)
C21H30O6

>  <MolWeight> (878)
378.4593

>  <Cat> (878)
S7445

>  <Name> (878)
APX-3330

>  <Synonyms> (878)
E3330

>  <Target> (878)
DNA/RNA Synthesis,NF-¦ÊB

>  <Form> (878)
free base

>  <CAS> (878)
136164-66-4

>  <URL> (878)
http://selleckchem.com/products/e3330.html

$$$$

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STAT

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free base

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83280-65-3

>  <URL> (880)
http://selleckchem.com/products/napabucasin.html

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  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 14 22  2  0  0  0  0
 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 14  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  2  0  0  0  0
 17 33  1  0  0  0  0
M  END
>  <Mol_ID> (884)
3006

>  <Formula> (884)
C21H18FN5O5S

>  <MolWeight> (884)
471.4615232

>  <Cat> (884)
S7170

>  <Name> (884)
Avutometinib

>  <Synonyms> (884)
RO5126766,CH5126766,VS 6766, CKI-27, R-7304, RG-7304

>  <Target> (884)
MEK,Raf

>  <Form> (884)
free base

>  <CAS> (884)
946128-88-7

>  <URL> (884)
http://selleckchem.com/products/ro5126766-ch5126766.html

$$$$
ABC294640.cdx
csChFnd80/03192414582D

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    5.3837    3.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0378    2.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
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M  END
>  <Mol_ID> (885)
3007

>  <Formula> (885)
C23H25ClN2O

>  <MolWeight> (885)
380.9104

>  <Cat> (885)
S7174

>  <Name> (885)
Opaganib (ABC294640)

>  <Synonyms> (885)
N/A

>  <Target> (885)
SPHK

>  <Form> (885)
free base

>  <CAS> (885)
915385-81-8

>  <URL> (885)
http://selleckchem.com/products/abc294640.html

$$$$
Spautin-1.cdx
csChFnd80/03192414582D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  1 12  1  0  0  0  0
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 19 14  1  0  0  0  0
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M  END
>  <Mol_ID> (886)
3008

>  <Formula> (886)
C15H11F2N3

>  <MolWeight> (886)
271.2647464

>  <Cat> (886)
S7888

>  <Name> (886)
Spautin-1

>  <Synonyms> (886)
N/A

>  <Target> (886)
Apoptosis related,Autophagy,DUB

>  <Form> (886)
free base

>  <CAS> (886)
1262888-28-7

>  <URL> (886)
http://selleckchem.com/products/spautin-1.html

$$$$
DASA-58.cdx
csChFnd80/03192414582D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   10.0435    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 30 16  1  0  0  0  0
M  END
>  <Mol_ID> (887)
3010

>  <Formula> (887)
C19H23N3O6S2

>  <MolWeight> (887)
453.53242

>  <Cat> (887)
S7928

>  <Name> (887)
DASA-58

>  <Synonyms> (887)
N/A

>  <Target> (887)
PKM

>  <Form> (887)
free base

>  <CAS> (887)
1203494-49-8

>  <URL> (887)
http://selleckchem.com/products/dasa-58.html

$$$$
Sotagliflozin (LX4211).cdx
csChFnd80/03192414582D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (888)
3011

>  <Formula> (888)
C21H25ClO5S

>  <MolWeight> (888)
424.9382

>  <Cat> (888)
S8103

>  <Name> (888)
Sotagliflozin (LX4211)

>  <Synonyms> (888)
LP-802034

>  <Target> (888)
SGLT

>  <Form> (888)
free base

>  <CAS> (888)
1018899-04-1

>  <URL> (888)
http://selleckchem.com/products/sotagliflozin-lx4211.html

$$$$
6-Thio-dG.cdx
csChFnd80/03192414582D

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    8.8126    1.1741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3143    2.4812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2263    3.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6666    2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6565    1.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 11  5  1  0  0  0  0
  4  9  1  0  0  0  0
 12  9  1  6  0  0  0
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 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (889)
3012

>  <Formula> (889)
C10H13N5O3S

>  <MolWeight> (889)
283.30692

>  <Cat> (889)
S7757

>  <Name> (889)
6-Thio-dG

>  <Synonyms> (889)
¦Â-TGdR

>  <Target> (889)
DNA/RNA Synthesis

>  <Form> (889)
free base

>  <CAS> (889)
789-61-7

>  <URL> (889)
http://selleckchem.com/products/6-thio-dg.html

$$$$
Coelenterazine.cdx
csChFnd80/03192414582D

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    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 N   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
    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
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7372    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448    8.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4113    9.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4347    9.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8299    9.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5299    8.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9299    8.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6299    9.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9299   10.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5299   10.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0250    9.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23  6  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (890)
3014

>  <Formula> (890)
C26H21N3O3

>  <MolWeight> (890)
423.46324

>  <Cat> (890)
S7777

>  <Name> (890)
Coelenterazine

>  <Synonyms> (890)
N/A

>  <Target> (890)
Dyes

>  <Form> (890)
free base

>  <CAS> (890)
55779-48-1

>  <URL> (890)
http://selleckchem.com/products/coelenterazine.html

$$$$
SKF38393.cdx
csChFnd80/03192414582D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319    4.0947    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0968    4.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042    5.6676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968    6.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319    7.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8611    1.2852    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (891)
3016

>  <Formula> (891)
C16H18ClNO2

>  <MolWeight> (891)
291.77262

>  <Cat> (891)
S7993

>  <Name> (891)
SKF38393 HCl

>  <Synonyms> (891)
N/A

>  <Target> (891)
Dopamine Receptor

>  <Form> (891)
Hydrochloride

>  <CAS> (891)
62717-42-4

>  <URL> (891)
http://selleckchem.com/products/skf38393-hcl.html

$$$$
ORY-1001.cdx
csChFnd80/03192414582D

 19 19  0  0  0  0  0  0  0  0999 V2000
   14.3326    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3326    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5450    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7575    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7575    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5450    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1202    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9699    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1823    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8823    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5823    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7948    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0072    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2196    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2196    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0072    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7948    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.6166    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.6166    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  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
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
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 11  9  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (892)
3017

>  <Formula> (892)
C15H24Cl2N2

>  <MolWeight> (892)
303.27046

>  <Cat> (892)
S7795

>  <Name> (892)
Iadademstat (ORY-1001) 2HCl

>  <Synonyms> (892)
RG-6016

>  <Target> (892)
Histone Demethylase,LSD1

>  <Form> (892)
dihydrochloride

>  <CAS> (892)
1431326-61-2

>  <URL> (892)
http://selleckchem.com/products/ory-1001-rg-6016.html

$$$$
CHS828 (GMX1777).cdx
csChFnd80/03192414582D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 N   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
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    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  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
   14.5492    2.8000    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
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   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
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 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (893)
3018

>  <Formula> (893)
C19H22ClN5O

>  <MolWeight> (893)
371.86388

>  <Cat> (893)
S8117

>  <Name> (893)
GMX1778 (CHS828)

>  <Synonyms> (893)
N/A

>  <Target> (893)
Apoptosis related,NAMPT

>  <Form> (893)
free base

>  <CAS> (893)
200484-11-3

>  <URL> (893)
http://selleckchem.com/products/gmx1778-chs828.html

$$$$
VTX-2337.cdx
csChFnd80/03192414582D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.6322    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4240    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6902    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (894)
3019

>  <Formula> (894)
C28H34N4O2

>  <MolWeight> (894)
458.59516

>  <Cat> (894)
S7161

>  <Name> (894)
Motolimod (VTX-2337)

>  <Synonyms> (894)
N/A

>  <Target> (894)
TLR

>  <Form> (894)
free base

>  <CAS> (894)
926927-61-9

>  <URL> (894)
http://selleckchem.com/products/motolimod-vtx-2337.html

$$$$
NCT-501.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (895)
3021

>  <Formula> (895)
C21H32N6O3

>  <MolWeight> (895)
416.51718

>  <Cat> (895)
S7941

>  <Name> (895)
NCT-501

>  <Synonyms> (895)
N/A

>  <Target> (895)
Dehydrogenase

>  <Form> (895)
free base

>  <CAS> (895)
1802088-50-1

>  <URL> (895)
http://selleckchem.com/products/nct-501.html

$$$$
EPI-001.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (896)
3022

>  <Formula> (896)
C21H27ClO5

>  <MolWeight> (896)
394.88908

>  <Cat> (896)
S7955

>  <Name> (896)
EPI-001

>  <Synonyms> (896)
N/A

>  <Target> (896)
Androgen Receptor,PPAR

>  <Form> (896)
free base

>  <CAS> (896)
227947-06-0

>  <URL> (896)
http://selleckchem.com/products/epi-001.html

$$$$
BAY 41-2272.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (897)
3025

>  <Formula> (897)
C20H17FN6

>  <MolWeight> (897)
360.3875832

>  <Cat> (897)
S8128

>  <Name> (897)
BAY 41-2272

>  <Synonyms> (897)
N/A

>  <Target> (897)
Guanylate Cyclase

>  <Form> (897)
free base

>  <CAS> (897)
256376-24-6

>  <URL> (897)
http://selleckchem.com/products/bay-41-2272.html

$$$$
LM-3334 VX-509.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (898)
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>  <Formula> (898)
C18H19F3N6O

>  <MolWeight> (898)
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>  <Cat> (898)
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>  <Name> (898)
Decernotinib (VX-509)

>  <Synonyms> (898)
N/A

>  <Target> (898)
JAK

>  <Form> (898)
free base

>  <CAS> (898)
944842-54-0

>  <URL> (898)
http://selleckchem.com/products/decernotinib-vx-509.html

$$$$
AZD3759.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (899)
3031

>  <Formula> (899)
C22H23ClFN5O3

>  <MolWeight> (899)
459.9011232

>  <Cat> (899)
S7971

>  <Name> (899)
Zorifertinib (AZD3759)

>  <Synonyms> (899)
N/A

>  <Target> (899)
EGFR

>  <Form> (899)
free base

>  <CAS> (899)
1626387-80-1

>  <URL> (899)
http://selleckchem.com/products/azd3759.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (900)
3033

>  <Formula> (900)
C13H14N6O

>  <MolWeight> (900)
270.28986

>  <Cat> (900)
S7646

>  <Name> (900)
Voxtalisib (XL765)

>  <Synonyms> (900)
SAR245409

>  <Target> (900)
mTOR,PI3K

>  <Form> (900)
free base

>  <CAS> (900)
934493-76-2

>  <URL> (900)
http://selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
PS-1145.cdx
csChFnd80/03192414582D

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3034

>  <Formula> (901)
C17H11ClN4O

>  <MolWeight> (901)
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>  <Cat> (901)
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PS-1145

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N/A

>  <Target> (901)
I¦ÊB/IKK

>  <Form> (901)
free base

>  <CAS> (901)
431898-65-6

>  <URL> (901)
http://selleckchem.com/products/ps-1145.html

$$$$
NVP-TNKS656.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (902)
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>  <Formula> (902)
C27H34N4O5

>  <MolWeight> (902)
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>  <Cat> (902)
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>  <Name> (902)
NVP-TNKS656

>  <Synonyms> (902)
N/A

>  <Target> (902)
PARP

>  <Form> (902)
free base

>  <CAS> (902)
1419949-20-4

>  <URL> (902)
http://selleckchem.com/products/nvp-tnks656.html

$$$$
D-Luciferin.cdx
csChFnd80/03192414582D

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    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0055    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4657    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7402    2.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3199    4.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (903)
3036

>  <Formula> (903)
C11H8N2O3S2

>  <MolWeight> (903)
280.32282

>  <Cat> (903)
S7763

>  <Name> (903)
D-Luciferin

>  <Synonyms> (903)
Firefly luciferin

>  <Target> (903)
Dyes

>  <Form> (903)
free base

>  <CAS> (903)
2591-17-5

>  <URL> (903)
http://selleckchem.com/products/d-luciferin.html

$$$$
LJI308.cdx
csChFnd80/03192414582D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
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 10 11  2  0  0  0  0
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 13  7  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 12 19  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (904)
3037

>  <Formula> (904)
C21H18F2N2O2

>  <MolWeight> (904)
368.3766264

>  <Cat> (904)
S7871

>  <Name> (904)
LJI308

>  <Synonyms> (904)
N/A

>  <Target> (904)
S6 Kinase

>  <Form> (904)
free base

>  <CAS> (904)
1627709-94-7

>  <URL> (904)
http://selleckchem.com/products/lji308.html

$$$$
FG-2216.cdx
csChFnd80/03192414582D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 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 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    0.0000    0.0000 Cl  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
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    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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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
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  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (905)
3038

>  <Formula> (905)
C12H9ClN2O4

>  <MolWeight> (905)
280.66386

>  <Cat> (905)
S7979

>  <Name> (905)
FG-2216

>  <Synonyms> (905)
N/A

>  <Target> (905)
HIF

>  <Form> (905)
free base

>  <CAS> (905)
223387-75-5

>  <URL> (905)
http://selleckchem.com/products/fg-2216.html

$$$$
PX-12.cdx
csChFnd80/03192414582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.3451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.3451    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3544    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (906)
3041

>  <Formula> (906)
C7H12N2S2

>  <MolWeight> (906)
188.31358

>  <Cat> (906)
S7947

>  <Name> (906)
PX-12

>  <Synonyms> (906)
DB05448, 1-methyl propyl 2-imidazolyl disulfide

>  <Target> (906)
COVID-19,Thioredoxin

>  <Form> (906)
free base

>  <CAS> (906)
141400-58-0

>  <URL> (906)
http://selleckchem.com/products/px-12.html

$$$$
SGC707.cdx
csChFnd80/03192414582D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    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    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
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 N   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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4033    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (907)
3044

>  <Formula> (907)
C16H18N4O2

>  <MolWeight> (907)
298.33972

>  <Cat> (907)
S7832

>  <Name> (907)
SGC707

>  <Synonyms> (907)
N/A

>  <Target> (907)
Histone Methyltransferase,PRMT

>  <Form> (907)
free base

>  <CAS> (907)
1687736-54-4

>  <URL> (907)
http://selleckchem.com/products/sgc707.html

$$$$
NSC59984.cdx
csChFnd80/03192414582D

 19 20  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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    2.4249    2.8000    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    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    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6334    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (908)
3046

>  <Formula> (908)
C12H15N3O4

>  <MolWeight> (908)
265.2652

>  <Cat> (908)
S8106

>  <Name> (908)
NSC59984

>  <Synonyms> (908)
N/A

>  <Target> (908)
p53

>  <Form> (908)
free base

>  <CAS> (908)
803647-40-7

>  <URL> (908)
http://selleckchem.com/products/nsc59984.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/03192414582D

 32 32  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
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (909)
3048

>  <Formula> (909)
C21H28FN3O7

>  <MolWeight> (909)
453.4613232

>  <Cat> (909)
S8102

>  <Name> (909)
Z-VAD(OH)-FMK (Caspase Inhibitor VI)

>  <Synonyms> (909)
N/A

>  <Target> (909)
Caspase

>  <Form> (909)
free base

>  <CAS> (909)
161401-82-7

>  <URL> (909)
http://selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
GlyH-101.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (910)
3049

>  <Formula> (910)
C19H15Br2N3O3

>  <MolWeight> (910)
493.1487

>  <Cat> (910)
S8094

>  <Name> (910)
GlyH-101

>  <Synonyms> (910)
N/A

>  <Target> (910)
CFTR

>  <Form> (910)
free base

>  <CAS> (910)
328541-79-3

>  <URL> (910)
http://selleckchem.com/products/glyh-101.html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/03192414582D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (911)
3051

>  <Formula> (911)
C26H24N6O2

>  <MolWeight> (911)
452.50776

>  <Cat> (911)
S7936

>  <Name> (911)
Belumosudil (KD025)

>  <Synonyms> (911)
SLx-2119

>  <Target> (911)
ROCK

>  <Form> (911)
free base

>  <CAS> (911)
911417-87-3

>  <URL> (911)
http://selleckchem.com/products/kd025-(slx-2119).html

$$$$
LM-3872.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (912)
3052

>  <Formula> (912)
C17H15N3O6S2

>  <MolWeight> (912)
421.4475

>  <Cat> (912)
S8172

>  <Name> (912)
Ro 61-8048

>  <Synonyms> (912)
N/A

>  <Target> (912)
Hydroxylase

>  <Form> (912)
free base

>  <CAS> (912)
199666-03-0

>  <URL> (912)
http://selleckchem.com/products/ro-61-8048.html

$$$$
Mirin.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (913)
3053

>  <Formula> (913)
C10H8N2O2S

>  <MolWeight> (913)
220.24772

>  <Cat> (913)
S8096

>  <Name> (913)
Mirin

>  <Synonyms> (913)
N/A

>  <Target> (913)
ATM/ATR

>  <Form> (913)
free base

>  <CAS> (913)
1198097-97-0

>  <URL> (913)
http://selleckchem.com/products/mirin.html

$$$$
GSK2879552.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (914)
3054

>  <Formula> (914)
C23H30Cl2N2O2

>  <MolWeight> (914)
437.4025

>  <Cat> (914)
S7796

>  <Name> (914)
GSK2879552 2HCl

>  <Synonyms> (914)
N/A

>  <Target> (914)
Histone Demethylase,LSD1

>  <Form> (914)
dihydrochloride

>  <CAS> (914)
1902123-72-1

>  <URL> (914)
http://selleckchem.com/products/gsk2879552-2hcl.html

$$$$
SCH58261.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (915)
3055

>  <Formula> (915)
C18H15N7O

>  <MolWeight> (915)
345.358

>  <Cat> (915)
S8104

>  <Name> (915)
SCH58261

>  <Synonyms> (915)
N/A

>  <Target> (915)
Adenosine Receptor

>  <Form> (915)
free base

>  <CAS> (915)
160098-96-4

>  <URL> (915)
http://selleckchem.com/products/sch58261.html

$$$$
STA-21.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (916)
3057

>  <Formula> (916)
C19H14O4

>  <MolWeight> (916)
306.31206

>  <Cat> (916)
S7951

>  <Name> (916)
Ochromycinone (STA-21)

>  <Synonyms> (916)
N/A

>  <Target> (916)
STAT

>  <Form> (916)
free base

>  <CAS> (916)
111540-00-2

>  <URL> (916)
http://selleckchem.com/products/sta-21.html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/03192414582D

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>  <Mol_ID> (917)
3059

>  <Formula> (917)
C19H27N3O6

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>  <Cat> (917)
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>  <Name> (917)
Daprodustat (GSK1278863)

>  <Synonyms> (917)
N/A

>  <Target> (917)
HIF

>  <Form> (917)
free base

>  <CAS> (917)
960539-70-2

>  <URL> (917)
http://selleckchem.com/products/daprodustat.html

$$$$
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csChFnd80/03192414582D

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>  <Mol_ID> (918)
3060

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C17H25N3O

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S8112

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MS023

>  <Synonyms> (918)
N/A

>  <Target> (918)
Histone Methyltransferase,PRMT

>  <Form> (918)
free base

>  <CAS> (918)
1831110-54-3

>  <URL> (918)
http://selleckchem.com/products/ms023.html

$$$$
CC-223.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (919)
3061

>  <Formula> (919)
C21H27N5O3

>  <MolWeight> (919)
397.47078

>  <Cat> (919)
S7886

>  <Name> (919)
Onatasertib (CC 223)

>  <Synonyms> (919)
ATG-008

>  <Target> (919)
mTOR

>  <Form> (919)
free base

>  <CAS> (919)
1228013-30-6

>  <URL> (919)
http://selleckchem.com/products/cc-223.html

$$$$
BEC Hydrochloride.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (920)
3064

>  <Formula> (920)
C5H13BClNO4S

>  <MolWeight> (920)
229.49002

>  <Cat> (920)
S7929

>  <Name> (920)
BEC HCl

>  <Synonyms> (920)
N/A

>  <Target> (920)
Arginase

>  <Form> (920)
hydrochloride salt

>  <CAS> (920)
222638-67-7

>  <URL> (920)
http://selleckchem.com/products/bec-hydrochloride.html

$$$$
PD-1PD-L1 inhibitor 1.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (921)
3066

>  <Formula> (921)
C29H33NO5

>  <MolWeight> (921)
475.57602

>  <Cat> (921)
S7911

>  <Name> (921)
BMS-1 (PD-1/PD-L1 inhibitor 1)

>  <Synonyms> (921)
PD1-PDL1-IN1

>  <Target> (921)
PD-1/PD-L1

>  <Form> (921)
free base

>  <CAS> (921)
1675201-83-8

>  <URL> (921)
http://selleckchem.com/products/pd-1-pd-l1-inhibitor-1.html

$$$$
LJH685.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (922)
3067

>  <Formula> (922)
C22H21F2N3O

>  <MolWeight> (922)
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>  <Cat> (922)
S7870

>  <Name> (922)
LJH685

>  <Synonyms> (922)
N/A

>  <Target> (922)
S6 Kinase

>  <Form> (922)
free base

>  <CAS> (922)
1627710-50-2

>  <URL> (922)
http://selleckchem.com/products/ljh685.html

$$$$
GSK2141795.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (923)
3068

>  <Formula> (923)
C18H16Cl2F2N4O2

>  <MolWeight> (923)
429.2480464

>  <Cat> (923)
S7492

>  <Name> (923)
Uprosertib (GSK2141795)

>  <Synonyms> (923)
GSK795

>  <Target> (923)
Akt

>  <Form> (923)
free base

>  <CAS> (923)
1047634-65-0

>  <URL> (923)
http://selleckchem.com/products/gsk2141795.html

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (924)
3069

>  <Formula> (924)
C19H19ClN4O3

>  <MolWeight> (924)
386.83216

>  <Cat> (924)
S8178

>  <Name> (924)
Wnt agonist 1

>  <Synonyms> (924)
BML-284 HCL, BML-284 hydrochloride, AMBMP hydrochloride, AMBMP HCL

>  <Target> (924)
Wnt/beta-catenin

>  <Form> (924)
hydrochloride

>  <CAS> (924)
2095432-75-8

>  <URL> (924)
http://selleckchem.com/products/wnt-agonist-1.html

$$$$
MCC950.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (925)
3070

>  <Formula> (925)
C20H23N2NaO5S

>  <MolWeight> (925)
426.46179

>  <Cat> (925)
S7809

>  <Name> (925)
MCC950 Sodium (CP-456773 Sodium)

>  <Synonyms> (925)
CRID3 sodium salt

>  <Target> (925)
NLRP3

>  <Form> (925)
Sodium

>  <CAS> (925)
256373-96-3

>  <URL> (925)
http://selleckchem.com/products/mcc950-sodium-salt.html

$$$$
Bay K 8644.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (926)
3073

>  <Formula> (926)
C16H15F3N2O4

>  <MolWeight> (926)
356.2965096

>  <Cat> (926)
S7924

>  <Name> (926)
Bay K 8644

>  <Synonyms> (926)
N/A

>  <Target> (926)
Calcium Channel

>  <Form> (926)
free base

>  <CAS> (926)
71145-03-4

>  <URL> (926)
http://selleckchem.com/products/bay-k-8644.html

$$$$
VPS34-IN1.cdx
csChFnd80/03192414582D

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C21H24ClN7O

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VPS34-IN1

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Vps34-IN-1

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Autophagy,PI3K

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free base

>  <CAS> (927)
1383716-33-3

>  <URL> (927)
http://selleckchem.com/products/vps34-in1.html

$$$$
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csChFnd80/03192414582D

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3075

>  <Formula> (928)
C25H28N6O

>  <MolWeight> (928)
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AZ6102

>  <Synonyms> (928)
AZ-6102

>  <Target> (928)
PPAR

>  <Form> (928)
free base

>  <CAS> (928)
1645286-75-4

>  <URL> (928)
http://selleckchem.com/products/az6102.html

$$$$
Kenpaullone.cdx
csChFnd80/03192414582D

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3077

>  <Formula> (929)
C16H11BrN2O

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327.17534

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S7917

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Kenpaullone

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9-Bromopaullone, NSC-664704

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CDK

>  <Form> (929)
free base

>  <CAS> (929)
142273-20-9

>  <URL> (929)
http://selleckchem.com/products/kenpaullone.html

$$$$
WZB117.cdx
csChFnd80/03192414582D

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3080

>  <Formula> (930)
C20H13FO6

>  <MolWeight> (930)
368.3120232

>  <Cat> (930)
S7927

>  <Name> (930)
WZB117

>  <Synonyms> (930)
N/A

>  <Target> (930)
GLUT

>  <Form> (930)
free base

>  <CAS> (930)
1223397-11-2

>  <URL> (930)
http://selleckchem.com/products/wzb117.html

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/03192414582D

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3085

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C22H28N4O2

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GSK591

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EPZ015866, GSK3203591

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Histone Methyltransferase,PRMT

>  <Form> (931)
free base

>  <CAS> (931)
1616391-87-7

>  <URL> (931)
http://selleckchem.com/products/gsk591-epz015866-gsk3203591.html

$$$$
AS1842856.cdx
csChFnd80/03192414582D

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>  <Name> (932)
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>  <Synonyms> (932)
N/A

>  <Target> (932)
Autophagy,FOX

>  <Form> (932)
free base

>  <CAS> (932)
836620-48-5

>  <URL> (932)
http://selleckchem.com/products/as1842856.html

$$$$
I-BRD9 (GSK602).cdx
csChFnd80/03192414582D

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>  <Mol_ID> (933)
3091

>  <Formula> (933)
C22H22F3N3O3S2

>  <MolWeight> (933)
497.5535896

>  <Cat> (933)
S7835

>  <Name> (933)
I-BRD9

>  <Synonyms> (933)
GSK602

>  <Target> (933)
Epigenetic Reader Domain

>  <Form> (933)
free base

>  <CAS> (933)
1714146-59-4

>  <URL> (933)
http://selleckchem.com/products/i-brd9-gsk602.html

$$$$
PIK-III.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (934)
3092

>  <Formula> (934)
C17H17N7

>  <MolWeight> (934)
319.36378

>  <Cat> (934)
S7683

>  <Name> (934)
PIK-III

>  <Synonyms> (934)
VPS34-IN2

>  <Target> (934)
Autophagy,LC3,PI3K

>  <Form> (934)
free base

>  <CAS> (934)
1383716-40-2

>  <URL> (934)
http://selleckchem.com/products/pik-iii.html

$$$$
SMER28.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (935)
3093

>  <Formula> (935)
C11H10BrN3

>  <MolWeight> (935)
264.1212

>  <Cat> (935)
S8240

>  <Name> (935)
SMER28

>  <Synonyms> (935)
N/A

>  <Target> (935)
Autophagy

>  <Form> (935)
free base

>  <CAS> (935)
307538-42-7

>  <URL> (935)
http://selleckchem.com/products/smer28.html

$$$$
RSL3.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (936)
3094

>  <Formula> (936)
C23H21ClN2O5

>  <MolWeight> (936)
440.87624

>  <Cat> (936)
S8155

>  <Name> (936)
RSL3

>  <Synonyms> (936)
(1S,3R)-RSL3

>  <Target> (936)
Ferroptosis,Peroxidases

>  <Form> (936)
free base

>  <CAS> (936)
1219810-16-8

>  <URL> (936)
http://selleckchem.com/products/rsl3.html

$$$$
ML264.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (937)
3096

>  <Formula> (937)
C17H21ClN2O4S

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>  <Cat> (937)
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ML264

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CID-51003603

>  <Target> (937)
KLF

>  <Form> (937)
free base

>  <CAS> (937)
1550008-55-3

>  <URL> (937)
http://selleckchem.com/products/ml264.html

$$$$
CB1954.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (938)
3098

>  <Formula> (938)
C9H8N4O5

>  <MolWeight> (938)
252.18362

>  <Cat> (938)
S7829

>  <Name> (938)
CB1954

>  <Synonyms> (938)
Tretazicar, NSC 115829

>  <Target> (938)
DNA alkylator

>  <Form> (938)
free base

>  <CAS> (938)
21919-05-1

>  <URL> (938)
http://selleckchem.com/products/cb1954.html

$$$$
BMS-582949.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (939)
3099

>  <Formula> (939)
C22H26N6O2

>  <MolWeight> (939)
406.48084

>  <Cat> (939)
S8124

>  <Name> (939)
BMS-582949

>  <Synonyms> (939)
PS540446

>  <Target> (939)
p38 MAPK

>  <Form> (939)
free base

>  <CAS> (939)
623152-17-0

>  <URL> (939)
http://selleckchem.com/products/bms-582949.html

$$$$
Ponesimod (ACT-128800).cdx
csChFnd80/03192414582D

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>  <Mol_ID> (940)
3100

>  <Formula> (940)
C23H25ClN2O4S

>  <MolWeight> (940)
460.9736

>  <Cat> (940)
S8241

>  <Name> (940)
Ponesimod

>  <Synonyms> (940)
ACT-128800

>  <Target> (940)
S1P Receptor

>  <Form> (940)
free base

>  <CAS> (940)
854107-55-4

>  <URL> (940)
http://selleckchem.com/products/ponesimod-act-128800.html

$$$$
SB366791.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (941)
3105

>  <Formula> (941)
C16H14ClNO2

>  <MolWeight> (941)
287.74086

>  <Cat> (941)
S8238

>  <Name> (941)
SB366791

>  <Synonyms> (941)
N/A

>  <Target> (941)
TRP Channel

>  <Form> (941)
free base

>  <CAS> (941)
472981-92-3

>  <URL> (941)
http://selleckchem.com/products/sb366791.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (942)
3107

>  <Formula> (942)
C22H20N4O

>  <MolWeight> (942)
356.4204

>  <Cat> (942)
S1058

>  <Name> (942)
BI-1347

>  <Synonyms> (942)
N/A

>  <Target> (942)
CDK

>  <Form> (942)
Free Base

>  <CAS> (942)
2163056-91-3

>  <URL> (942)
http://www.selleck.cn/products/bi-1347.html

$$$$
SCR7.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (943)
3112

>  <Formula> (943)
C18H12N4OS

>  <MolWeight> (943)
332.37908

>  <Cat> (943)
S7742

>  <Name> (943)
SCR7

>  <Synonyms> (943)
N/A

>  <Target> (943)
CRISPR/Cas9,DNA/RNA Synthesis

>  <Form> (943)
free base

>  <CAS> (943)
14892-97-8

>  <URL> (943)
http://selleckchem.com/products/scr7.html

$$$$
MRT68921.cdx
csChFnd80/03192414582D

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A   35
xHCl
M  END
>  <Mol_ID> (944)
3113

>  <Formula> (944)
C26H36N6O2R

>  <MolWeight> (944)
464.60304

>  <Cat> (944)
S7948

>  <Name> (944)
MRT67307 HCl

>  <Synonyms> (944)
N/A

>  <Target> (944)
Autophagy,I¦ÊB/IKK,TBK1,ULK

>  <Form> (944)
hydrochloride

>  <CAS> (944)
1781882-89-0

>  <URL> (944)
https://www.selleckchem.com/products/mrt67307-hcl.html

$$$$
MRT67307.cdx
csChFnd80/03192414582D

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A   33
XHCl
M  END
>  <Mol_ID> (945)
3114

>  <Formula> (945)
C25H34N6OR

>  <MolWeight> (945)
434.57706

>  <Cat> (945)
S7949

>  <Name> (945)
MRT68921 HCl

>  <Synonyms> (945)
N/A

>  <Target> (945)
Autophagy,ULK

>  <Form> (945)
hydrochloride

>  <CAS> (945)
2070014-87-6

>  <URL> (945)
http://selleckchem.com/products/mrt68921.html

$$$$
SBI-0640756.cdx
csChFnd80/03192414582D

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free base

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883065-90-5

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http://selleckchem.com/products/bi-78d3.html

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M  END
>  <Mol_ID> (951)
3124

>  <Formula> (951)
C20H23N3O3

>  <MolWeight> (951)
353.41492

>  <Cat> (951)
S8179

>  <Name> (951)
BI-7273

>  <Synonyms> (951)
N/A

>  <Target> (951)
Epigenetic Reader Domain

>  <Form> (951)
free base

>  <CAS> (951)
1883429-21-7

>  <URL> (951)
http://selleckchem.com/products/bi-7273.html

$$$$
GSK481.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (952)
3126

>  <Formula> (952)
C21H19N3O4

>  <MolWeight> (952)
377.39326

>  <Cat> (952)
S8169

>  <Name> (952)
GSK481

>  <Synonyms> (952)
N/A

>  <Target> (952)
RIP kinase

>  <Form> (952)
free base

>  <CAS> (952)
1622849-58-4

>  <URL> (952)
http://selleckchem.com/products/gsk481.html

$$$$
A-366.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (953)
3127

>  <Formula> (953)
C19H27N3O2

>  <MolWeight> (953)
329.43658

>  <Cat> (953)
S7572

>  <Name> (953)
A-366

>  <Synonyms> (953)
N/A

>  <Target> (953)
G9a/GLP,Histone Methyltransferase

>  <Form> (953)
free base

>  <CAS> (953)
1527503-11-2

>  <URL> (953)
http://selleckchem.com/products/a-366.html

$$$$
AMG337.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (954)
3133

>  <Formula> (954)
C23H22FN7O3

>  <MolWeight> (954)
463.4642832

>  <Cat> (954)
S8167

>  <Name> (954)
AMG 337

>  <Synonyms> (954)
N/A

>  <Target> (954)
c-Met

>  <Form> (954)
free base

>  <CAS> (954)
1173699-31-4

>  <URL> (954)
http://selleckchem.com/products/amg-337.html

$$$$
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 10 11  1  0  0  0  0
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 14 13  1  0  0  0  0
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M  END
>  <Mol_ID> (955)
3134

>  <Formula> (955)
C16H15N7O2

>  <MolWeight> (955)
337.336

>  <Cat> (955)
S8105

>  <Name> (955)
ZM241385

>  <Synonyms> (955)
N/A

>  <Target> (955)
Adenosine Receptor

>  <Form> (955)
free base

>  <CAS> (955)
139180-30-6

>  <URL> (955)
http://selleckchem.com/products/zm241385.html

$$$$
SKF96365.cdx
csChFnd80/03192414582D

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 27 13  1  0  0  0  0
M  END
>  <Mol_ID> (956)
3135

>  <Formula> (956)
C22H27ClN2O3

>  <MolWeight> (956)
402.91438

>  <Cat> (956)
S7999

>  <Name> (956)
SKF96365

>  <Synonyms> (956)
N/A

>  <Target> (956)
TRP Channel

>  <Form> (956)
hydrochloride

>  <CAS> (956)
130495-35-1

>  <URL> (956)
http://selleckchem.com/products/skf96365.html

$$$$
NQDI-1.cdx
csChFnd80/03192414582D

 24 27  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  7  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  6 15  2  0  0  0  0
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 17 15  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (957)
3140

>  <Formula> (957)
C19H13NO4

>  <MolWeight> (957)
319.31082

>  <Cat> (957)
S8289

>  <Name> (957)
NQDI-1

>  <Synonyms> (957)
N/A

>  <Target> (957)
ASK

>  <Form> (957)
free base

>  <CAS> (957)
175026-96-7

>  <URL> (957)
http://selleckchem.com/products/nqdi-1.html

$$$$
Tubercidin.cdx
csChFnd80/03192414582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2566    6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (958)
3142

>  <Formula> (958)
C11H14N4O4

>  <MolWeight> (958)
266.25326

>  <Cat> (958)
S8095

>  <Name> (958)
Tubercidin

>  <Synonyms> (958)
7-deaza-adenosine

>  <Target> (958)
DNA/RNA Synthesis,Fungal

>  <Form> (958)
free base

>  <CAS> (958)
69-33-0

>  <URL> (958)
http://selleckchem.com/products/tubercidin.html

$$$$
IMR-1.cdx
csChFnd80/03192414582D

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 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (959)
3151

>  <Formula> (959)
C15H15NO5S2

>  <MolWeight> (959)
353.4133

>  <Cat> (959)
S8280

>  <Name> (959)
IMR-1

>  <Synonyms> (959)
N/A

>  <Target> (959)
Notch

>  <Form> (959)
free base

>  <CAS> (959)
310456-65-6

>  <URL> (959)
http://selleckchem.com/products/imr-1.html

$$$$
IQ-1.cdx
csChFnd80/03192414582D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
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 22 18  1  0  0  0  0
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 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (960)
3152

>  <Formula> (960)
C21H22N4O2

>  <MolWeight> (960)
362.42498

>  <Cat> (960)
S8248

>  <Name> (960)
IQ-1

>  <Synonyms> (960)
N/A

>  <Target> (960)
PP2A,Wnt/beta-catenin

>  <Form> (960)
free base

>  <CAS> (960)
331001-62-8

>  <URL> (960)
http://selleckchem.com/products/iq-1.html

$$$$
5-Iodotubercidin.cdx
csChFnd80/03192414582D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  1  0  0  0
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 15 18  1  0  0  0  0
  7 13  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (961)
3153

>  <Formula> (961)
C11H13IN4O4

>  <MolWeight> (961)
392.14979

>  <Cat> (961)
S8314

>  <Name> (961)
5-Iodotubercidin

>  <Synonyms> (961)
NSC 113939, 5-ITu

>  <Target> (961)
Adenosine Kinase

>  <Form> (961)
free base

>  <CAS> (961)
24386-93-4

>  <URL> (961)
http://selleckchem.com/products/5-iodotubercidin.html

$$$$
TRx0237 (LMTX).cdx
csChFnd80/03192414582D

 30 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (962)
3159

>  <Formula> (962)
C18H27N3O6S3

>  <MolWeight> (962)
477.61848

>  <Cat> (962)
S7762

>  <Name> (962)
TRx0237 (LMTX) mesylate

>  <Synonyms> (962)
Hydromethylthionine mesylate

>  <Target> (962)
Microtubule Associated

>  <Form> (962)
Dimesylate

>  <CAS> (962)
1236208-20-0

>  <URL> (962)
http://selleckchem.com/products/trx0237-lmtx-mesylate.html

$$$$
CCF642.cdx
csChFnd80/03192414582D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  7  1  0  0  0  0
  3  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  8  1  0  0  0  0
 12 13  2  0  0  0  0
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 11 15  2  0  0  0  0
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 21 22  2  0  0  0  0
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M  END
>  <Mol_ID> (963)
3162

>  <Formula> (963)
C15H10N2O4S3

>  <MolWeight> (963)
378.4459

>  <Cat> (963)
S8281

>  <Name> (963)
CCF642

>  <Synonyms> (963)
AC1LYELL

>  <Target> (963)
PDI

>  <Form> (963)
free base

>  <CAS> (963)
346640-08-2

>  <URL> (963)
http://selleckchem.com/products/ccf642.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/03192414582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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> (964)
3165

>  <Formula> (964)
C15H10O4

>  <MolWeight> (964)
254.2375

>  <Cat> (964)
S8319

>  <Name> (964)
7,8-Dihydroxyflavone

>  <Synonyms> (964)
7,8-DHF

>  <Target> (964)
Trk receptor

>  <Form> (964)
free base

>  <CAS> (964)
38183-03-8

>  <URL> (964)
http://selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/03192414582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (965)
3168

>  <Formula> (965)
C13H7Cl2N3O

>  <MolWeight> (965)
292.12018

>  <Cat> (965)
S8323

>  <Name> (965)
ITSA-1 (ITSA1)

>  <Synonyms> (965)
N/A

>  <Target> (965)
HDAC

>  <Form> (965)
free base

>  <CAS> (965)
200626-61-5

>  <URL> (965)
http://selleckchem.com/products/itsa-1-itsa1.html

$$$$
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free base

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1386874-06-1

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 13 14  1  0  0  0  0
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 17 13  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (970)
3180

>  <Formula> (970)
C11H11N3O3S

>  <MolWeight> (970)
265.28834

>  <Cat> (970)
S8326

>  <Name> (970)
Saccharin 1-methylimidazole (SMI)

>  <Synonyms> (970)
N/A

>  <Target> (970)
DNA/RNA Synthesis

>  <Form> (970)
free base

>  <CAS> (970)
482333-74-4

>  <URL> (970)
http://selleckchem.com/products/saccharin-1-methylimidazole-smi.html

$$$$
PRIMA-1.cdx
csChFnd80/03192414582D

 13 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
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    5.0373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (971)
3181

>  <Formula> (971)
C9H15NO3

>  <MolWeight> (971)
185.2203

>  <Cat> (971)
S7723

>  <Name> (971)
PRIMA-1

>  <Synonyms> (971)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (971)
p53

>  <Form> (971)
free base

>  <CAS> (971)
5608-24-2

>  <URL> (971)
http://selleckchem.com/products/prima-1.html

$$$$
SQ22536.cdx
csChFnd80/03192414582D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3661    1.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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  7 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (972)
3182

>  <Formula> (972)
C9H11N5O

>  <MolWeight> (972)
205.21654

>  <Cat> (972)
S8283

>  <Name> (972)
SQ22536

>  <Synonyms> (972)
9-(tetrahydrofuran-2-yl)-9h-purin-6-amine

>  <Target> (972)
cAMP

>  <Form> (972)
free base

>  <CAS> (972)
17318-31-9

>  <URL> (972)
http://selleckchem.com/products/sq22536.html

$$$$
MK-4101.cdx
csChFnd80/03192414582D

 35 40  0  0  0  0  0  0  0  0999 V2000
   11.0386    5.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3700    4.6859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1929    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0386    6.5185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5881    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8012    3.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2881    4.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3881    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6881    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3823    7.5416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8929    9.4474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0562    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  6  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  8 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  8  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  8  1  0  0  0  0
 20 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  1  0  0  0  0
 29 25  2  0  0  0  0
 27 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 30  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (973)
3187

>  <Formula> (973)
C24H24F5N5O

>  <MolWeight> (973)
493.472276

>  <Cat> (973)
S8200

>  <Name> (973)
MK-4101

>  <Synonyms> (973)
N/A

>  <Target> (973)
Hedgehog/Smoothened

>  <Form> (973)
free base

>  <CAS> (973)
935273-79-3

>  <URL> (973)
http://selleckchem.com/products/mk-4101.html

$$$$
VO-Ohpic.cdx
csChFnd80/03192414582D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.4584    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    3.5000    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 20 16  1  0  0  0  0
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 10 23  1  0  0  0  0
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M  END
>  <Mol_ID> (974)
3188

>  <Formula> (974)
C12H15N2O11V

>  <MolWeight> (974)
414.1958

>  <Cat> (974)
S8174

>  <Name> (974)
VO-Ohpic trihydrate

>  <Synonyms> (974)
N/A

>  <Target> (974)
PTEN

>  <Form> (974)
trihydrate

>  <CAS> (974)
476310-60-8

>  <URL> (974)
http://selleckchem.com/products/vo-ohpic.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/03192414582D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  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> (975)
3191

>  <Formula> (975)
C8H12O4

>  <MolWeight> (975)
172.17848

>  <Cat> (975)
S4712

>  <Name> (975)
Diethylmaleate

>  <Synonyms> (975)
Diethyl ester, Maleic acid diethyl ester

>  <Target> (975)
NF-¦ÊB,Nrf2

>  <Form> (975)
Free Base

>  <CAS> (975)
141-05-9

>  <URL> (975)
http://selleckchem.com/products/diethylmaleate.html

$$$$
EAI045.cdx
csChFnd80/03192414582D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    4.3306    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
  1  8  1  0  0  0  0
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  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
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M  END
>  <Mol_ID> (976)
3193

>  <Formula> (976)
C19H14FN3O3S

>  <MolWeight> (976)
383.3961632

>  <Cat> (976)
S8242

>  <Name> (976)
EAI045

>  <Synonyms> (976)
N/A

>  <Target> (976)
EGFR

>  <Form> (976)
free base

>  <CAS> (976)
1942114-09-1

>  <URL> (976)
http://selleckchem.com/products/eai045.html

$$$$
Shikonin.cdx
csChFnd80/03192414582D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (977)
3195

>  <Formula> (977)
C16H16O5

>  <MolWeight> (977)
288.29524

>  <Cat> (977)
S8279

>  <Name> (977)
Shikonin (C.I. 75535)

>  <Synonyms> (977)
Anchusin, Anchusa acid, Alkanna Red, Isoarnebin 4, NSC 252844

>  <Target> (977)
Anti-infection,Chloride Channel,COVID-19,NF-¦ÊB,PKM,Proteasome,TNF-alpha

>  <Form> (977)
free base

>  <CAS> (977)
54952-43-1

>  <URL> (977)
http://selleckchem.com/products/shikonin.html

$$$$
KYA1797K.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (978)
3197

>  <Formula> (978)
C17H11KN2O6S2

>  <MolWeight> (978)
442.50734

>  <Cat> (978)
S8327

>  <Name> (978)
KYA1797K

>  <Synonyms> (978)
N/A

>  <Target> (978)
Wnt/beta-catenin

>  <Form> (978)
potassium salt

>  <CAS> (978)
1956356-56-1

>  <URL> (978)
http://selleckchem.com/products/kya1797k.html

$$$$
AZD8835.cdx
csChFnd80/03192414582D

 34 37  0  0  0  0  0  0  0  0999 V2000
   11.5287    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5287    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (979)
3198

>  <Formula> (979)
C22H31N9O3

>  <MolWeight> (979)
469.54004

>  <Cat> (979)
S7966

>  <Name> (979)
AZD8835

>  <Synonyms> (979)
N/A

>  <Target> (979)
PI3K

>  <Form> (979)
free base

>  <CAS> (979)
1620576-64-8

>  <URL> (979)
http://selleckchem.com/products/azd8835.html

$$$$
Necrosulfonamide.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (980)
3199

>  <Formula> (980)
C18H15N5O6S2

>  <MolWeight> (980)
461.4716

>  <Cat> (980)
S8251

>  <Name> (980)
Necrosulfonamide

>  <Synonyms> (980)
N/A

>  <Target> (980)
Mixed Lineage Kinase

>  <Form> (980)
free base

>  <CAS> (980)
1360614-48-7

>  <URL> (980)
http://selleckchem.com/products/necrosulfonamide.html

$$$$
BAY-61-3606.cdx
csChFnd80/03192414582D

 31 32  0  0  0  0  0  0  0  0999 V2000
   16.9421    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7296    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7296    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9421    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5172    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9421    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 15 20  1  0  0  0  0
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  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (981)
3200

>  <Formula> (981)
C20H20Cl2N6O3

>  <MolWeight> (981)
463.3172

>  <Cat> (981)
S7006

>  <Name> (981)
BAY-61-3606

>  <Synonyms> (981)
N/A

>  <Target> (981)
Apoptosis related,Syk

>  <Form> (981)
dihydrochloride

>  <CAS> (981)
648903-57-5

>  <URL> (981)
http://selleckchem.com/products/bay-61-3606.html

$$$$
RK-33.cdx
csChFnd80/03192414582D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 24  1  0  0  0  0
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  7 32  1  0  0  0  0
M  END
>  <Mol_ID> (982)
3201

>  <Formula> (982)
C23H20N6O3

>  <MolWeight> (982)
428.4433

>  <Cat> (982)
S8246

>  <Name> (982)
RK-33

>  <Synonyms> (982)
N/A

>  <Target> (982)
Apoptosis related,DNA/RNA Synthesis

>  <Form> (982)
free base

>  <CAS> (982)
1070773-09-9

>  <URL> (982)
http://selleckchem.com/products/rk-33.html

$$$$
WNK463.cdx
csChFnd80/03192414582D

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    0.0000    9.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (983)
3202

>  <Formula> (983)
C21H24F3N7O2

>  <MolWeight> (983)
463.4561696

>  <Cat> (983)
S8358

>  <Name> (983)
WNK463

>  <Synonyms> (983)
N/A

>  <Target> (983)
Serine/threonin kinase

>  <Form> (983)
free base

>  <CAS> (983)
2012607-27-9

>  <URL> (983)
http://selleckchem.com/products/wnk463.html

$$$$
CeMMEC13.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (984)
3204

>  <Formula> (984)
C19H16N2O4

>  <MolWeight> (984)
336.34134

>  <Cat> (984)
S8329

>  <Name> (984)
CeMMEC13

>  <Synonyms> (984)
N/A

>  <Target> (984)
DNA/RNA Synthesis

>  <Form> (984)
free base

>  <CAS> (984)
1790895-25-8

>  <URL> (984)
http://selleckchem.com/products/cemmec13.html

$$$$
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>  <Mol_ID> (985)
3205

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C23H20F2N2O4S

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>  <Name> (985)
RHPS 4 methosulfate

>  <Synonyms> (985)
NSC714187

>  <Target> (985)
Telomerase

>  <Form> (985)
methyl sulfate

>  <CAS> (985)
390362-78-4

>  <URL> (985)
http://selleckchem.com/products/rhps4-nsc714187.html

$$$$
NSC228155.cdx
csChFnd80/03192414582D

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3207

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C11H6N4O4S

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290.25474

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S8312

>  <Name> (986)
NSC228155

>  <Synonyms> (986)
N/A

>  <Target> (986)
EGFR

>  <Form> (986)
free base

>  <CAS> (986)
113104-25-9

>  <URL> (986)
http://selleckchem.com/products/nsc228155.html

$$$$
ZK756326.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (987)
3209

>  <Formula> (987)
C21H30Cl2N2O3

>  <MolWeight> (987)
429.3805

>  <Cat> (987)
S8324

>  <Name> (987)
ZK756326 2HCl

>  <Synonyms> (987)
N/A

>  <Target> (987)
CCR

>  <Form> (987)
Dihydrochloride

>  <CAS> (987)
874911-96-3

>  <URL> (987)
http://selleckchem.com/products/zk756326.html

$$$$
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BMS-911543

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JAK

>  <Form> (988)
free base

>  <CAS> (988)
1271022-90-2

>  <URL> (988)
http://selleckchem.com/products/bms-911543.html

$$$$
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   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
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 12 13  1  0  0  0  0
 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
 16 17  1  0  0  0  0
 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
 21 22  1  0  0  0  0
 22  1  1  0  0  0  0
 21 23  1  0  0  0  0
 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> (989)
3212

>  <Formula> (989)
C23H22O6

>  <MolWeight> (989)
394.41718

>  <Cat> (989)
S8132

>  <Name> (989)
Deguelin

>  <Synonyms> (989)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (989)
Akt,PI3K

>  <Form> (989)
free base

>  <CAS> (989)
522-17-8

>  <URL> (989)
http://selleckchem.com/products/deguelin.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/03192414582D

  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> (990)
3213

>  <Formula> (990)
C4H9NO2

>  <MolWeight> (990)
103.11976

>  <Cat> (990)
S4700

>  <Name> (990)
4-Aminobutyric acid (GABA)

>  <Synonyms> (990)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (990)
GABA Receptor

>  <Form> (990)
free base

>  <CAS> (990)
56-12-2

>  <URL> (990)
http://selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/03192414582D

  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> (991)
3214

>  <Formula> (991)
C3H7NO2

>  <MolWeight> (991)
89.09318

>  <Cat> (991)
S4702

>  <Name> (991)
Sarcosine

>  <Synonyms> (991)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (991)
Amino acid transporter,GlyT,NMDAR

>  <Form> (991)
free base

>  <CAS> (991)
107-97-1

>  <URL> (991)
http://selleckchem.com/products/sarcosine.html

$$$$
BAW2881 (NVP-BAW2881).cdx
csChFnd80/03192414582D

 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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   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
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.3368    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
   10.9119    3.5000    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 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 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
 26 27  2  0  0  0  0
 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> (992)
3220

>  <Formula> (992)
C22H15F3N4O2

>  <MolWeight> (992)
424.3753096

>  <Cat> (992)
S8189

>  <Name> (992)
BAW2881 (NVP-BAW2881)

>  <Synonyms> (992)
N/A

>  <Target> (992)
c-RET,Raf,VEGFR

>  <Form> (992)
free base

>  <CAS> (992)
861875-60-7

>  <URL> (992)
http://selleckchem.com/products/baw2881-nvp-baw2881.html

$$$$
CPI-637.cdx
csChFnd80/03192414582D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.0956    6.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    6.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    7.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    6.0608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    4.9282    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
    1.3315    8.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    3.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578    3.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578    4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4610    5.1723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8736    6.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0850    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889    7.7715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7367    6.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1774    9.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580    6.7188    0.0000 O   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
    0.0000    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3315    0.0000 N   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
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  6  0  0  0
 19 24  2  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 10  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (993)
3222

>  <Formula> (993)
C22H22N6O

>  <MolWeight> (993)
386.44968

>  <Cat> (993)
S8190

>  <Name> (993)
CPI-637

>  <Synonyms> (993)
N/A

>  <Target> (993)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (993)
free base

>  <CAS> (993)
1884712-47-3

>  <URL> (993)
http://selleckchem.com/products/cpi-637.html

$$$$
Pamapimod.cdx
csChFnd80/03192414582D

 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
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    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
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
M  END
>  <Mol_ID> (994)
3224

>  <Formula> (994)
C19H20F2N4O4

>  <MolWeight> (994)
406.3833064

>  <Cat> (994)
S8125

>  <Name> (994)
Pamapimod

>  <Synonyms> (994)
R-1503,Ro4402257

>  <Target> (994)
p38 MAPK

>  <Form> (994)
free base

>  <CAS> (994)
449811-01-2

>  <URL> (994)
http://selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
Alantolactone.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (995)
3225

>  <Formula> (995)
C15H20O2

>  <MolWeight> (995)
232.3181

>  <Cat> (995)
S8318

>  <Name> (995)
Alantolactone

>  <Synonyms> (995)
helenin, helenine, Eupatal

>  <Target> (995)
TGF-beta/Smad

>  <Form> (995)
free base

>  <CAS> (995)
546-43-0

>  <URL> (995)
http://selleckchem.com/products/alantolactone.html

$$$$
SKL2001.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (996)
3227

>  <Formula> (996)
C14H14N4O3

>  <MolWeight> (996)
286.28596

>  <Cat> (996)
S8320

>  <Name> (996)
SKL2001

>  <Synonyms> (996)
N/A

>  <Target> (996)
Wnt/beta-catenin

>  <Form> (996)
free base

>  <CAS> (996)
909089-13-0

>  <URL> (996)
http://selleckchem.com/products/skl2001.html

$$$$
AS101.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (997)
3228

>  <Formula> (997)
C2H8Cl3NO2Te

>  <MolWeight> (997)
312.04942

>  <Cat> (997)
S8301

>  <Name> (997)
Ossirene

>  <Synonyms> (997)
AS101

>  <Target> (997)
Immunology & Inflammation related,Interleukins

>  <Form> (997)
Coordination Co

>  <CAS> (997)
106566-58-9

>  <URL> (997)
http://selleckchem.com/products/as101.html

$$$$
BDA-366.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (998)
3230

>  <Formula> (998)
C24H29N3O4

>  <MolWeight> (998)
423.50476

>  <Cat> (998)
S7849

>  <Name> (998)
BDA-366

>  <Synonyms> (998)
N/A

>  <Target> (998)
Bcl-2

>  <Form> (998)
free base

>  <CAS> (998)
1909226-00-1

>  <URL> (998)
http://selleckchem.com/products/bda-366.html

$$$$
BFH772.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (999)
3232

>  <Formula> (999)
C23H16F3N3O3

>  <MolWeight> (999)
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>  <Cat> (999)
S8188

>  <Name> (999)
BFH772

>  <Synonyms> (999)
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>  <Target> (999)
VEGFR

>  <Form> (999)
free base

>  <CAS> (999)
890128-81-1

>  <URL> (999)
http://selleckchem.com/products/bfh772.html

$$$$
AZD9496.cdx
csChFnd80/03192414582D

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537034-17-6

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>  <CAS> (1,004)
223499-30-7

>  <URL> (1,004)
http://selleckchem.com/products/ym-58483-btp2.html

$$$$
BGP-15.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,005)
3244

>  <Formula> (1,005)
C14H24Cl2N4O2

>  <MolWeight> (1,005)
351.27196

>  <Cat> (1,005)
S8370

>  <Name> (1,005)
BGP-15 2HCl

>  <Synonyms> (1,005)
N/A

>  <Target> (1,005)
PARP

>  <Form> (1,005)
dihydrochloride

>  <CAS> (1,005)
66611-37-8

>  <URL> (1,005)
http://selleckchem.com/products/bgp-15.html

$$$$
ARRY-380 (ONT-380, Irbinitinib).cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,006)
3246

>  <Formula> (1,006)
C26H24N8O2

>  <MolWeight> (1,006)
480.52116

>  <Cat> (1,006)
S8362

>  <Name> (1,006)
Tucatinib

>  <Synonyms> (1,006)
Irbinitinib, ONT-380, ARRY-380

>  <Target> (1,006)
EGFR,HER2

>  <Form> (1,006)
free base

>  <CAS> (1,006)
937263-43-9

>  <URL> (1,006)
http://selleckchem.com/products/arry-380-ont-380.html

$$$$
GDC-0084.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,007)
3249

>  <Formula> (1,007)
C18H22N8O2

>  <MolWeight> (1,007)
382.41968

>  <Cat> (1,007)
S8163

>  <Name> (1,007)
Paxalisib (GDC-0084)

>  <Synonyms> (1,007)
RG7666

>  <Target> (1,007)
mTOR,PI3K

>  <Form> (1,007)
free base

>  <CAS> (1,007)
1382979-44-3

>  <URL> (1,007)
http://selleckchem.com/products/gdc-0084.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,008)
3251

>  <Formula> (1,008)
C19H31N3O6

>  <MolWeight> (1,008)
397.46594

>  <Cat> (1,008)
S7420

>  <Name> (1,008)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (1,008)
Cathepsin B Inhibitor IV

>  <Target> (1,008)
Cathepsin B,Cysteine Protease

>  <Form> (1,008)
free base

>  <CAS> (1,008)
147859-80-1

>  <URL> (1,008)
http://selleckchem.com/products/ca-074-methyl-ester.html

$$$$
NS-398 (NS398).cdx
csChFnd80/03192414582D

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S8433

>  <Name> (1,009)
NS-398 (NS398)

>  <Synonyms> (1,009)
N-(2-cyclohexyloxy-4-nitrophenyl)methane sulfonamide

>  <Target> (1,009)
COX

>  <Form> (1,009)
free base

>  <CAS> (1,009)
123653-11-2

>  <URL> (1,009)
http://selleckchem.com/products/ns-398-ns398.html

$$$$
ML-7.cdx
csChFnd80/03192414582D

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>  <Formula> (1,010)
C15H18ClIN2O2S

>  <MolWeight> (1,010)
452.73809

>  <Cat> (1,010)
S8388

>  <Name> (1,010)
ML-7 HCl

>  <Synonyms> (1,010)
N/A

>  <Target> (1,010)
MLCK,PKA,PKC

>  <Form> (1,010)
hydrochloride

>  <CAS> (1,010)
110448-33-4

>  <URL> (1,010)
http://selleckchem.com/products/ml-7.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,011)
3255

>  <Formula> (1,011)
C15H18ClNaO4

>  <MolWeight> (1,011)
320.74379

>  <Cat> (1,011)
S8244

>  <Name> (1,011)
Etomoxir sodium salt

>  <Synonyms> (1,011)
(R)-(+)-Etomoxir sodium salt

>  <Target> (1,011)
Apoptosis related,CPT,Transferase

>  <Form> (1,011)
sodium salt

>  <CAS> (1,011)
828934-41-4

>  <URL> (1,011)
http://selleckchem.com/products/etomoxir-na-salt.html

$$$$
CC-115.cdx
csChFnd80/03192414582D

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3256

>  <Formula> (1,012)
C16H16N8O

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>  <Cat> (1,012)
S7891

>  <Name> (1,012)
CC-115

>  <Synonyms> (1,012)
N/A

>  <Target> (1,012)
DNA-PK,mTOR

>  <Form> (1,012)
free base

>  <CAS> (1,012)
1228013-15-7

>  <URL> (1,012)
http://selleckchem.com/products/cc-115.html

$$$$
CZ415.cdx
csChFnd80/03192414582D

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>  <Name> (1,013)
CZ415

>  <Synonyms> (1,013)
N/A

>  <Target> (1,013)
mTOR

>  <Form> (1,013)
free base

>  <CAS> (1,013)
1429639-50-8

>  <URL> (1,013)
http://selleckchem.com/products/cz415.html

$$$$
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M  END
>  <Mol_ID> (1,019)
3266

>  <Formula> (1,019)
C15H26Cl2N2O

>  <MolWeight> (1,019)
321.28574

>  <Cat> (1,019)
S8147

>  <Name> (1,019)
MS049

>  <Synonyms> (1,019)
N/A

>  <Target> (1,019)
Histone Methyltransferase,PRMT

>  <Form> (1,019)
dihydrochloride

>  <CAS> (1,019)
2095432-59-8

>  <URL> (1,019)
http://selleckchem.com/products/ms049.html

$$$$
CeMMEC1.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,020)
3267

>  <Formula> (1,020)
C19H17ClN2O4

>  <MolWeight> (1,020)
372.80228

>  <Cat> (1,020)
S8328

>  <Name> (1,020)
CeMMEC1 HCl

>  <Synonyms> (1,020)
N/A

>  <Target> (1,020)
DNA/RNA Synthesis

>  <Form> (1,020)
hydrochloride

>  <CAS> (1,020)
2095432-53-2

>  <URL> (1,020)
http://selleckchem.com/products/cemmec1.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/03192414582D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  2  7  1  0  0  0  0
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 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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M  END
>  <Mol_ID> (1,021)
3268

>  <Formula> (1,021)
C21H20N2O3S

>  <MolWeight> (1,021)
380.4601

>  <Cat> (1,021)
S8448

>  <Name> (1,021)
ZINC00881524 (ROCK inhibitor)

>  <Synonyms> (1,021)
N/A

>  <Target> (1,021)
ROCK

>  <Form> (1,021)
free base

>  <CAS> (1,021)
557782-81-7

>  <URL> (1,021)
http://selleckchem.com/products/zinc00881524-rock-inhibitor.html

$$$$
STO-609.cdx
csChFnd80/03192414582D

 24 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,022)
3269

>  <Formula> (1,022)
C19H10N2O3

>  <MolWeight> (1,022)
314.2943

>  <Cat> (1,022)
S8274

>  <Name> (1,022)
STO-609

>  <Synonyms> (1,022)
N/A

>  <Target> (1,022)
AMPK,Autophagy,CaMK

>  <Form> (1,022)
free base

>  <CAS> (1,022)
52029-86-4

>  <URL> (1,022)
http://selleckchem.com/products/sto-609.html

$$$$
AZD3293 (LY3314814).cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,023)
3270

>  <Formula> (1,023)
C26H28N4O

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Kinesin

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329689-23-8

>  <URL> (1,027)
http://selleckchem.com/products/monastrol.html

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1238697-26-1

>  <URL> (1,031)
http://selleckchem.com/products/tak-063.html

$$$$
1400W.cdx
csChFnd80/03192414582D

 15 13  0  0  0  0  0  0  0  0999 V2000
   16.2505    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2505    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6753    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6753    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4629    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8878    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1002    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0380    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6132    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4007    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6132    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   20.5611    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.5611    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
  1  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
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,032)
3286

>  <Formula> (1,032)
C10H17Cl2N3

>  <MolWeight> (1,032)
250.16808

>  <Cat> (1,032)
S8337

>  <Name> (1,032)
1400W 2HCl

>  <Synonyms> (1,032)
N-(3-(Aminomethyl)benzyl)acetamidine

>  <Target> (1,032)
NOS

>  <Form> (1,032)
dihydrochloride

>  <CAS> (1,032)
214358-33-5

>  <URL> (1,032)
http://selleckchem.com/products/1400w.html

$$$$
ARQ 092.cdx
csChFnd80/03192414582D

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    3.6331    8.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 16  1  0  0  0  0
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 22 17  1  0  0  0  0
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 27 23  1  0  0  0  0
 15 28  1  0  0  0  0
 16 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 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,033)
3287

>  <Formula> (1,033)
C27H25ClN6

>  <MolWeight> (1,033)
468.9806

>  <Cat> (1,033)
S8339

>  <Name> (1,033)
Miransertib (ARQ 092) HCl

>  <Synonyms> (1,033)
Miransertib

>  <Target> (1,033)
Akt

>  <Form> (1,033)
hydrochloride

>  <CAS> (1,033)
1313883-00-9

>  <URL> (1,033)
http://selleckchem.com/products/arq-092.html

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/03192414582D

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  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,034)
3289

>  <Formula> (1,034)
C21H25N7O

>  <MolWeight> (1,034)
391.4695

>  <Cat> (1,034)
S8456

>  <Name> (1,034)
VPS34 inhibitor 1 (Compound 19)

>  <Synonyms> (1,034)
PIK-III analogue

>  <Target> (1,034)
PI3K

>  <Form> (1,034)
free base

>  <CAS> (1,034)
1383716-46-8

>  <URL> (1,034)
http://selleckchem.com/products/vps34-inhibitor-1.html

$$$$
KRIBB11.cdx
csChFnd80/03192414582D

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  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,035)
3290

>  <Formula> (1,035)
C13H12N6O2

>  <MolWeight> (1,035)
284.27338

>  <Cat> (1,035)
S8402

>  <Name> (1,035)
KRIBB11

>  <Synonyms> (1,035)
N/A

>  <Target> (1,035)
Apoptosis related,HSP (HSP90)

>  <Form> (1,035)
free base

>  <CAS> (1,035)
342639-96-7

>  <URL> (1,035)
http://selleckchem.com/products/kribb11.html

$$$$
OTS514.cdx
csChFnd80/03192414582D

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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 21 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,036)
3292

>  <Formula> (1,036)
C21H21ClN2O2S

>  <MolWeight> (1,036)
400.92164

>  <Cat> (1,036)
S7652

>  <Name> (1,036)
OTS514 hydrochloride

>  <Synonyms> (1,036)
N/A

>  <Target> (1,036)
Apoptosis related,TOPK

>  <Form> (1,036)
hydrochloride

>  <CAS> (1,036)
2319647-76-0

>  <URL> (1,036)
http://selleckchem.com/products/ots514.html

$$$$
Importazole.cdx
csChFnd80/03192414582D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.3411    8.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    9.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085   10.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  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
 11 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 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,037)
3294

>  <Formula> (1,037)
C20H22N4

>  <MolWeight> (1,037)
318.41548

>  <Cat> (1,037)
S8446

>  <Name> (1,037)
Importazole

>  <Synonyms> (1,037)
N/A

>  <Target> (1,037)
Apoptosis related

>  <Form> (1,037)
free base

>  <CAS> (1,037)
662163-81-7

>  <URL> (1,037)
http://selleckchem.com/products/importazole.html

$$$$
RRx-001.cdx
csChFnd80/03192414582D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.3356    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356    3.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.3322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7146    4.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9698    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7290    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    3.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8290    1.1298    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,038)
3296

>  <Formula> (1,038)
C5H6BrN3O5

>  <MolWeight> (1,038)
268.02224

>  <Cat> (1,038)
S8405

>  <Name> (1,038)
RRx-001

>  <Synonyms> (1,038)
N/A

>  <Target> (1,038)
Apoptosis related,Dehydrogenase

>  <Form> (1,038)
free base

>  <CAS> (1,038)
925206-65-1

>  <URL> (1,038)
http://selleckchem.com/products/rrx-001.html

$$$$
PNU-74654.cdx
csChFnd80/03192414582D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2109    4.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    6.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    7.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    6.2974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    6.9948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2776    6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    6.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7693    6.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7083    7.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109    8.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6409    8.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1003    7.3064    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
  2  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
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  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 19  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,039)
3297

>  <Formula> (1,039)
C19H16N2O3

>  <MolWeight> (1,039)
320.34194

>  <Cat> (1,039)
S8429

>  <Name> (1,039)
PNU-74654

>  <Synonyms> (1,039)
N/A

>  <Target> (1,039)
Wnt/beta-catenin

>  <Form> (1,039)
free base

>  <CAS> (1,039)
113906-27-7

>  <URL> (1,039)
http://selleckchem.com/products/pnu-74654.html

$$$$
S8275-eFT-508.cdx
csChFnd80/03192414582D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.0956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8817    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3144    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1879    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    6.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 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  7  1  0  0  0  0
  2 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
  3 23  2  0  0  0  0
  9 24  2  0  0  0  0
  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,040)
3298

>  <Formula> (1,040)
C17H20N6O2

>  <MolWeight> (1,040)
340.3797

>  <Cat> (1,040)
S8275

>  <Name> (1,040)
Tomivosertib (eFT-508)

>  <Synonyms> (1,040)
N/A

>  <Target> (1,040)
eIF,MNK,PD-1/PD-L1

>  <Form> (1,040)
free base

>  <CAS> (1,040)
1849590-01-7

>  <URL> (1,040)
http://selleckchem.com/products/eft-508.html

$$$$
Urokinase inhibitor 1.cdx
csChFnd80/03192414582D

 26 26  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
    8.4871    2.1000    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
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 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
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 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
    1.4349    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    3.2101    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
   12.1244    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6356    1.3566    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,041)
3299

>  <Formula> (1,041)
C14H17Cl2N5O4S

>  <MolWeight> (1,041)
422.28688

>  <Cat> (1,041)
S8457

>  <Name> (1,041)
UK-371804 HCl

>  <Synonyms> (1,041)
UK-371804 HCl

>  <Target> (1,041)
Serine Protease

>  <Form> (1,041)
hydrochloride

>  <CAS> (1,041)
256476-36-5

>  <URL> (1,041)
http://selleckchem.com/products/uk-371804-hcl.html

$$$$
LY2857785.cdx
csChFnd80/03192414582D

 33 37  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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383150-41-2

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M  END
>  <Mol_ID> (1,046)
3312

>  <Formula> (1,046)
C23H28N8O

>  <MolWeight> (1,046)
432.52142

>  <Cat> (1,046)
S7992

>  <Name> (1,046)
LDC4297 (LDC044297)

>  <Synonyms> (1,046)
N/A

>  <Target> (1,046)
CDK

>  <Form> (1,046)
free base

>  <CAS> (1,046)
1453834-21-3

>  <URL> (1,046)
http://selleckchem.com/products/ldc4297-ldc044297.html

$$$$
ONO-4059 (GS-4059).cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,047)
3313

>  <Formula> (1,047)
C25H23ClN6O3

>  <MolWeight> (1,047)
490.94152

>  <Cat> (1,047)
S8166

>  <Name> (1,047)
tirabrutinib(ONO-4059) hydrochloride

>  <Synonyms> (1,047)
GS-4059

>  <Target> (1,047)
BTK

>  <Form> (1,047)
hydrochloride

>  <CAS> (1,047)
1439901-97-9

>  <URL> (1,047)
http://selleckchem.com/products/ono-4059-gs-4059.html

$$$$
YC-1.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,048)
3316

>  <Formula> (1,048)
C19H16N2O2

>  <MolWeight> (1,048)
304.34254

>  <Cat> (1,048)
S7958

>  <Name> (1,048)
Lificiguat (YC-1)

>  <Synonyms> (1,048)
N/A

>  <Target> (1,048)
Guanylate Cyclase,HIF

>  <Form> (1,048)
free base

>  <CAS> (1,048)
170632-47-0

>  <URL> (1,048)
http://selleckchem.com/products/lificiguat-yc-1.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,049)
3317

>  <Formula> (1,049)
C15H18O2

>  <MolWeight> (1,049)
230.30222

>  <Cat> (1,049)
S8291

>  <Name> (1,049)
Atractylenolide I

>  <Synonyms> (1,049)
N/A

>  <Target> (1,049)
Immunology & Inflammation related

>  <Form> (1,049)
free base

>  <CAS> (1,049)
73069-13-3

>  <URL> (1,049)
http://selleckchem.com/products/atractylenolide-i.html

$$$$
ABBV-075 (Mivebresib).cdx
csChFnd80/03192414582D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,050)
3318

>  <Formula> (1,050)
C22H19F2N3O4S

>  <MolWeight> (1,050)
459.4657664

>  <Cat> (1,050)
S8400

>  <Name> (1,050)
Mivebresib (ABBV-075)

>  <Synonyms> (1,050)
N/A

>  <Target> (1,050)
Apoptosis related,Epigenetic Reader Domain

>  <Form> (1,050)
free base

>  <CAS> (1,050)
1445993-26-9

>  <URL> (1,050)
http://selleckchem.com/products/mivebresib-abbv-075.html

$$$$
Citarinostat (ACY-241).cdx
csChFnd80/03192414582D

 33 35  0  0  0  0  0  0  0  0999 V2000
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HDAC-IN-2

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HDAC

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free base

>  <CAS> (1,051)
1316215-12-9

>  <URL> (1,051)
http://selleckchem.com/products/citarinostat-acy-241.html

$$$$
Hydroxyfasudil (HA-1100).cdx
csChFnd80/03192414582D

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M  END
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3320

>  <Formula> (1,052)
C14H18ClN3O3RS

>  <MolWeight> (1,052)
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>  <Name> (1,052)
Hydroxyfasudil (HA-1100) HCl

>  <Synonyms> (1,052)
N/A

>  <Target> (1,052)
ROCK

>  <Form> (1,052)
hydrochloride

>  <CAS> (1,052)
155558-32-0 (HCl salt)

>  <URL> (1,052)
http://selleckchem.com/products/hydroxyfasudil-ha-1100.html

$$$$
E7449.cdx
csChFnd80/03192414582D

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3322

>  <Formula> (1,053)
C18H15N5O

>  <MolWeight> (1,053)
317.3446

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S8419

>  <Name> (1,053)
Stenoparib (E7449)

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2X-121, MGI25036

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PARP

>  <Form> (1,053)
free base

>  <CAS> (1,053)
1140964-99-3

>  <URL> (1,053)
http://selleckchem.com/products/e7449.html

$$$$
SUN11602.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,054)
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C26H37N5O2

>  <MolWeight> (1,054)
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SUN11602

>  <Synonyms> (1,054)
N/A

>  <Target> (1,054)
FGFR

>  <Form> (1,054)
free base

>  <CAS> (1,054)
704869-38-5

>  <URL> (1,054)
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Bioymifi

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N/A

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TNF-alpha

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free base

>  <CAS> (1,055)
1420071-30-2

>  <URL> (1,055)
http://selleckchem.com/products/bioymifi.html

$$$$
MK-8617.cdx
csChFnd80/03192414582D

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>  <Name> (1,056)
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>  <Synonyms> (1,056)
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>  <Target> (1,056)
HIF

>  <Form> (1,056)
free base

>  <CAS> (1,056)
1187990-87-9

>  <URL> (1,056)
http://selleckchem.com/products/mk-8617.html

$$$$
Nazartinib (EGF816, NVS-816).cdx
csChFnd80/03192414582D

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EGFR

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free base

>  <CAS> (1,057)
1508250-71-2

>  <URL> (1,057)
http://selleckchem.com/products/nazartinib-egf816-nvs-816.html

$$$$
B02.cdx
csChFnd80/03192414582D

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>  <Target> (1,058)
DNA/RNA Synthesis

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free base

>  <CAS> (1,058)
1290541-46-6

>  <URL> (1,058)
http://selleckchem.com/products/b02.html

$$$$
CC-930.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,059)
3330

>  <Formula> (1,059)
C21H24ClF3N6O2

>  <MolWeight> (1,059)
484.9024696

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Tanzisertib(CC-930)

>  <Synonyms> (1,059)
JNK-930, JNKI-1

>  <Target> (1,059)
JNK

>  <Form> (1,059)
hydrochloride

>  <CAS> (1,059)
899805-25-5(freebase)

>  <URL> (1,059)
http://selleckchem.com/products/cc-930.html

$$$$
PD-166866.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,060)
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>  <Formula> (1,060)
C20H24N6O3

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396.44296

>  <Cat> (1,060)
S8493

>  <Name> (1,060)
PD-166866 (PD166866)

>  <Synonyms> (1,060)
N/A

>  <Target> (1,060)
FGFR

>  <Form> (1,060)
free base

>  <CAS> (1,060)
192705-79-6

>  <URL> (1,060)
http://selleckchem.com/products/pd-166866.html

$$$$
10074-G5.cdx
csChFnd80/03192414582D

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10074-G5

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N/A

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Myc

>  <Form> (1,061)
free base

>  <CAS> (1,061)
413611-93-5

>  <URL> (1,061)
http://selleckchem.com/products/10074-g5.html

$$$$
LF3.cdx
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>  <Mol_ID> (1,062)
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>  <Formula> (1,062)
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>  <Synonyms> (1,062)
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>  <Target> (1,062)
Wnt/beta-catenin

>  <Form> (1,062)
free base

>  <CAS> (1,062)
664969-54-4

>  <URL> (1,062)
http://selleckchem.com/products/lf3.html

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N/A

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PARP

>  <Form> (1,063)
free base

>  <CAS> (1,063)
1262417-51-5

>  <URL> (1,063)
http://selleckchem.com/products/nms-p118.html

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>  <Cat> (1,064)
S8265

>  <Name> (1,064)
GSK6853

>  <Synonyms> (1,064)
N/A

>  <Target> (1,064)
Epigenetic Reader Domain

>  <Form> (1,064)
free base

>  <CAS> (1,064)
1910124-24-1

>  <URL> (1,064)
http://selleckchem.com/products/gsk6853.html

$$$$
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csChFnd80/03192414582D

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>  <Mol_ID> (1,065)
3338

>  <Formula> (1,065)
C19H16FN5O2

>  <MolWeight> (1,065)
365.3610432

>  <Cat> (1,065)
S8489

>  <Name> (1,065)
GSK180736A (GSK180736)

>  <Synonyms> (1,065)
N/A

>  <Target> (1,065)
GRK

>  <Form> (1,065)
free base

>  <CAS> (1,065)
817194-38-0

>  <URL> (1,065)
http://selleckchem.com/products/gsk180736a.html

$$$$
GSK2256098.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,066)
3339

>  <Formula> (1,066)
C20H23ClN6O2

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GSK2256098

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GTPL7939

>  <Target> (1,066)
Apoptosis related,FAK

>  <Form> (1,066)
free base

>  <CAS> (1,066)
1224887-10-8

>  <URL> (1,066)
http://selleckchem.com/products/gsk2256098.html

$$$$
EED226.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,067)
3341

>  <Formula> (1,067)
C17H15N5O3S

>  <MolWeight> (1,067)
369.3977

>  <Cat> (1,067)
S8496

>  <Name> (1,067)
EED226

>  <Synonyms> (1,067)
N/A

>  <Target> (1,067)
Epigenetic Reader Domain,Histone Methyltransferase

>  <Form> (1,067)
free base

>  <CAS> (1,067)
2083627-02-3

>  <URL> (1,067)
http://selleckchem.com/products/eed226.html

$$$$
PRT-060318 (PRT318).cdx
csChFnd80/03192414582D

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PRT318

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Syk

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Dihydrochloride

>  <CAS> (1,068)
1194961-19-7 (free base)

>  <URL> (1,068)
http://selleckchem.com/products/prt-060318-prt318-3hcl.html

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>  <Formula> (1,069)
C16H20ClF3N4O4

>  <MolWeight> (1,069)
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>  <Cat> (1,069)
S8141

>  <Name> (1,069)
Cl-amidine

>  <Synonyms> (1,069)
N/A

>  <Target> (1,069)
Apoptosis related,Immunology & Inflammation related,PAD

>  <Form> (1,069)
trifluoroacetate

>  <CAS> (1,069)
1043444-18-3

>  <URL> (1,069)
http://selleckchem.com/products/cl-amidine.html

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C22H22ClN3O4S

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S8379

>  <Name> (1,070)
YU238259

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N/A

>  <Target> (1,070)
DNA-PK

>  <Form> (1,070)
free base

>  <CAS> (1,070)
1943733-16-1

>  <URL> (1,070)
http://selleckchem.com/products/yu238259.html

$$$$
VLX1570.cdx
csChFnd80/03192414582D

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DUB

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free base

>  <CAS> (1,071)
1431280-51-1

>  <URL> (1,071)
http://selleckchem.com/products/vlx1570.html

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M  END
>  <Mol_ID> (1,076)
3358

>  <Formula> (1,076)
C17H17F2N5O3S

>  <MolWeight> (1,076)
409.4103864

>  <Cat> (1,076)
S8564

>  <Name> (1,076)
Verubecestat (MK-8931)

>  <Synonyms> (1,076)
N/A

>  <Target> (1,076)
BACE

>  <Form> (1,076)
free base

>  <CAS> (1,076)
1286770-55-5

>  <URL> (1,076)
http://selleckchem.com/products/verubecestat.html

$$$$
A-196.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,077)
3359

>  <Formula> (1,077)
C18H16Cl2N4

>  <MolWeight> (1,077)
359.25244

>  <Cat> (1,077)
S7983

>  <Name> (1,077)
A-196

>  <Synonyms> (1,077)
N/A

>  <Target> (1,077)
Histone Methyltransferase,SETD

>  <Form> (1,077)
free base

>  <CAS> (1,077)
1982372-88-2

>  <URL> (1,077)
http://selleckchem.com/products/a-196.html

$$$$
AD80.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,078)
3360

>  <Formula> (1,078)
C22H19F4N7O

>  <MolWeight> (1,078)
473.4261728

>  <Cat> (1,078)
S8518

>  <Name> (1,078)
AD80

>  <Synonyms> (1,078)
N/A

>  <Target> (1,078)
c-RET,S6 Kinase,Src

>  <Form> (1,078)
free base

>  <CAS> (1,078)
1384071-99-1

>  <URL> (1,078)
http://selleckchem.com/products/ad80.html

$$$$
SGC2085.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,079)
3361

>  <Formula> (1,079)
C19H24N2O2

>  <MolWeight> (1,079)
312.40606

>  <Cat> (1,079)
S8340

>  <Name> (1,079)
SGC2085

>  <Synonyms> (1,079)
N/A

>  <Target> (1,079)
Histone Methyltransferase,PRMT

>  <Form> (1,079)
free base

>  <CAS> (1,079)
1821908-48-8

>  <URL> (1,079)
http://selleckchem.com/products/sgc2085.html

$$$$
GDC-0326.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,080)
3364

>  <Formula> (1,080)
C19H22N6O3

>  <MolWeight> (1,080)
382.41638

>  <Cat> (1,080)
S8157

>  <Name> (1,080)
GDC-0326

>  <Synonyms> (1,080)
N/A

>  <Target> (1,080)
PI3K

>  <Form> (1,080)
free base

>  <CAS> (1,080)
1282514-88-8

>  <URL> (1,080)
http://selleckchem.com/products/gdc-0326.html

$$$$
INF39.cdx
csChFnd80/03192414582D

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free base

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866028-26-4

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HDAC

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MSC2530818.cdx
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CDK

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free base

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1883423-59-3

>  <URL> (1,083)
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3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

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Apoptosis related,Autophagy,FKBP,mTOR

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free base

>  <CAS> (1,084)
890405-51-3

>  <URL> (1,084)
http://selleckchem.com/products/3bdo.html

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TPX-0005.cdx
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ALK,ROS1,Src,Trk receptor

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1802220-02-5

>  <URL> (1,085)
http://selleckchem.com/products/tpx-0005.html

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RIP kinase,TNF-alpha

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1622848-92-3

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http://selleckchem.com/products/gsk2982772.html

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1174428-47-7

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free base

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78950-78-4

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1952251-28-3

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HSP (HSP90)

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free base

>  <CAS> (1,090)
867164-40-7

>  <URL> (1,090)
http://selleckchem.com/products/trc051384.html

$$$$
PF-06273340.cdx
csChFnd80/03192414582D

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>  <Formula> (1,091)
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>  <Name> (1,091)
PF-06273340

>  <Synonyms> (1,091)
N/A

>  <Target> (1,091)
Trk receptor

>  <Form> (1,091)
free base

>  <CAS> (1,091)
1402438-74-7

>  <URL> (1,091)
http://selleckchem.com/products/pf-06273340.html

$$$$
FX1.cdx
csChFnd80/03192414582D

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>  <Formula> (1,092)
C14H9ClN2O4S2

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FX1

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N/A

>  <Target> (1,092)
Apoptosis related,Bcl-6

>  <Form> (1,092)
free base

>  <CAS> (1,092)
1426138-42-2

>  <URL> (1,092)
http://selleckchem.com/products/fx1.html

$$$$
GSK'872 (GSK2399872A).cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,093)
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>  <Formula> (1,093)
C19H17N3O2S2

>  <MolWeight> (1,093)
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>  <Cat> (1,093)
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>  <Name> (1,093)
GSK'872 (GSK2399872A)

>  <Synonyms> (1,093)
N/A

>  <Target> (1,093)
RIP kinase

>  <Form> (1,093)
free base

>  <CAS> (1,093)
1346546-69-7

>  <URL> (1,093)
http://selleckchem.com/products/GSK872-GSK2399872A.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,094)
3390

>  <Formula> (1,094)
C19H17N5O3

>  <MolWeight> (1,094)
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S8581

>  <Name> (1,094)
Serabelisib (TAK-117)

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INK-1117, MLN-1117

>  <Target> (1,094)
PI3K

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free base

>  <CAS> (1,094)
1268454-23-4

>  <URL> (1,094)
http://selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
HJC0152.cdx
csChFnd80/03192414582D

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STAT

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hydrochloride

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1420290-99-8

>  <URL> (1,095)
http://selleckchem.com/products/hjc0152.html

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Autophinib.cdx
csChFnd80/03192414582D

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C14H11ClN6O3

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>  <Synonyms> (1,096)
N/A

>  <Target> (1,096)
Autophagy,PI3K

>  <Form> (1,096)
free base

>  <CAS> (1,096)
1644443-47-9

>  <URL> (1,096)
http://selleckchem.com/products/autophinib.html

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LW 6.cdx
csChFnd80/03192414582D

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3397

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C26H29NO5

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LW 6

>  <Synonyms> (1,097)
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HIF

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free base

>  <CAS> (1,097)
934593-90-5

>  <URL> (1,097)
http://selleckchem.com/products/lw-6.html

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Histamine Receptor

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862896-30-8

>  <URL> (1,099)
http://selleckchem.com/products/S-38093.html

$$$$
Azoramide.cdx
csChFnd80/03192414582D

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Azoramide

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N/A

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PERK

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free base

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932986-18-0

>  <URL> (1,100)
http://selleckchem.com/products/azoramide.html

$$$$
3-TYP.cdx
csChFnd80/03192414582D

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3-(1H-1,2,3-triazol-4-yl) pyridine

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free base

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120241-79-4

>  <URL> (1,101)
http://selleckchem.com/products/3-typ.html

$$$$
PF-06726304.cdx
csChFnd80/03192414582D

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PF-06726304

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PF-6726304

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EZH1/2,Histone Methyltransferase

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free base

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1616287-82-1

>  <URL> (1,102)
http://selleckchem.com/products/pf-06726304.html

$$$$
R-IMPP.cdx
csChFnd80/03192414582D

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2133832-83-2

>  <URL> (1,103)
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Chk2 Inhibitor II (BML-277).cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,104)
3411

>  <Formula> (1,104)
C20H14ClN3O2

>  <MolWeight> (1,104)
363.79706

>  <Cat> (1,104)
S8632

>  <Name> (1,104)
Chk2 Inhibitor II (BML-277)

>  <Synonyms> (1,104)
N/A

>  <Target> (1,104)
Apoptosis related,Chk

>  <Form> (1,104)
free base

>  <CAS> (1,104)
516480-79-8

>  <URL> (1,104)
http://selleckchem.com/products/chk2-inhibitor-2-bml-277.html

$$$$
LY3214996.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,105)
3412

>  <Formula> (1,105)
C22H27N7O2S

>  <MolWeight> (1,105)
453.56048

>  <Cat> (1,105)
S8534

>  <Name> (1,105)
Temuterkib (LY3214996)

>  <Synonyms> (1,105)
N/A

>  <Target> (1,105)
ERK

>  <Form> (1,105)
free base

>  <CAS> (1,105)
1951483-29-6

>  <URL> (1,105)
http://selleckchem.com/products/ly3214996.html

$$$$
CPI-444.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,106)
3414

>  <Formula> (1,106)
C16H12FN5O

>  <MolWeight> (1,106)
309.2977832

>  <Cat> (1,106)
S8575

>  <Name> (1,106)
A2AR antagonist 1

>  <Synonyms> (1,106)
N/A

>  <Target> (1,106)
Adenosine Receptor

>  <Form> (1,106)
free base

>  <CAS> (1,106)
443103-97-7

>  <URL> (1,106)
http://selleckchem.com/products/a2ar-antagonist-1.html

$$$$
S3631 (S)-Methylisothiourea sulfate.cdx
csChFnd80/03192414582D

  6  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
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A    6
?0.5H2SO4?
M  END
>  <Mol_ID> (1,107)
3415

>  <Formula> (1,107)
C2H6N2RS

>  <MolWeight> (1,107)
90.14744

>  <Cat> (1,107)
S3631

>  <Name> (1,107)
(S)-Methylisothiourea sulfate

>  <Synonyms> (1,107)
N/A

>  <Target> (1,107)
ROS

>  <Form> (1,107)
sulfate

>  <CAS> (1,107)
867-44-7

>  <URL> (1,107)
http://selleckchem.com/products/s-methylisothiourea-sulfate.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,108)
3416

>  <Formula> (1,108)
C20H18N4O2S2

>  <MolWeight> (1,108)
410.51252

>  <Cat> (1,108)
S8588

>  <Name> (1,108)
ACSS2 inhibitor

>  <Synonyms> (1,108)
N/A

>  <Target> (1,108)
ACSS2,RSV

>  <Form> (1,108)
free base

>  <CAS> (1,108)
508186-14-9

>  <URL> (1,108)
http://selleckchem.com/products/acss2-inhibitor.html

$$$$
S3620 ¦Â-Glycerophosphate (sodium salt hydrate).cdx
csChFnd80/03192414582D

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    2.4249    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,109)
3417

>  <Formula> (1,109)
C3H17Na2O11P

>  <MolWeight> (1,109)
306.113781

>  <Cat> (1,109)
S3620

>  <Name> (1,109)
¦Â-Glycerophosphate sodium salt hydrate

>  <Synonyms> (1,109)
N/A

>  <Target> (1,109)
phosphatase

>  <Form> (1,109)
sodium salt hydrate

>  <CAS> (1,109)
13408-09-8

>  <URL> (1,109)
http://selleckchem.com/products/beta-glycerophosphate-sodium-salt-hydrate.html

$$$$
PF-06409577.cdx
csChFnd80/03192414582D

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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1467057-23-3

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csChFnd80/03192414582D

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Rho

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free base

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1443437-74-8

>  <URL> (1,111)
http://selleckchem.com/products/ccg-203971.html

$$$$
Reparixin(Repertaxin).cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,112)
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Reparixin (Repertaxin)

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DF 1681Y

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CXCR

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free base

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266359-83-5

>  <URL> (1,112)
http://selleckchem.com/products/reparixin-repertaxin.html

$$$$
MKC-3946.cdx
csChFnd80/03192414582D

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C21H20N2O3S

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IRE1

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free base

>  <CAS> (1,113)
1093119-54-0

>  <URL> (1,113)
http://selleckchem.com/products/mkc-3946.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/03192414582D

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C12H8ClI

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>  <Name> (1,114)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (1,114)
N/A

>  <Target> (1,114)
NADPH-oxidase,NOS,ROS,TRP Channel

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chloride

>  <CAS> (1,114)
4673-26-1

>  <URL> (1,114)
http://selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
GNF-6231.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,120)
3445

>  <Formula> (1,120)
C24H32N6O3

>  <MolWeight> (1,120)
452.54928

>  <Cat> (1,120)
S8664

>  <Name> (1,120)
Pemrametostat (GSK3326595)

>  <Synonyms> (1,120)
EPZ015938

>  <Target> (1,120)
Histone Methyltransferase,PRMT

>  <Form> (1,120)
free base

>  <CAS> (1,120)
1616392-22-3

>  <URL> (1,120)
http://selleckchem.com/products/gsk3326595-epz015938.html

$$$$
Adenosine Dialdehyde (ADOX).cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,121)
3447

>  <Formula> (1,121)
C10H11N5O4

>  <MolWeight> (1,121)
265.22544

>  <Cat> (1,121)
S8608

>  <Name> (1,121)
Adenosine Dialdehyde (ADOX)

>  <Synonyms> (1,121)
N/A

>  <Target> (1,121)
SAM MTase,Transferase

>  <Form> (1,121)
free base

>  <CAS> (1,121)
34240-05-6

>  <URL> (1,121)
http://selleckchem.com/products/adenosine-dialdehyde-adox.html

$$$$
iCRT3.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,122)
3448

>  <Formula> (1,122)
C23H26N2O2S

>  <MolWeight> (1,122)
394.52974

>  <Cat> (1,122)
S8647

>  <Name> (1,122)
iCRT3

>  <Synonyms> (1,122)
N/A

>  <Target> (1,122)
Wnt/beta-catenin

>  <Form> (1,122)
free base

>  <CAS> (1,122)
901751-47-1

>  <URL> (1,122)
http://selleckchem.com/products/icrt3.html

$$$$
3PO.cdx
csChFnd80/03192414582D

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3450

>  <Formula> (1,123)
C13H10N2O

>  <MolWeight> (1,123)
210.2313

>  <Cat> (1,123)
S7639

>  <Name> (1,123)
3PO

>  <Synonyms> (1,123)
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one

>  <Target> (1,123)
PFKFB

>  <Form> (1,123)
free base

>  <CAS> (1,123)
18550-98-6

>  <URL> (1,123)
http://selleckchem.com/products/3po.html

$$$$
S5146 3-Methylpyrazole.cdx
csChFnd80/03192414582D

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3451

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C4H6N2

>  <MolWeight> (1,124)
82.10384

>  <Cat> (1,124)
S5146

>  <Name> (1,124)
3-Methylpyrazole

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3-MP

>  <Target> (1,124)
Dehydrogenase

>  <Form> (1,124)
free base

>  <CAS> (1,124)
1453-58-3

>  <URL> (1,124)
http://selleckchem.com/products/3-methylpyrazole.html

$$$$
S5147 1,3,5-Trimethylpyrazole.cdx
csChFnd80/03192414582D

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3452

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C6H10N2

>  <MolWeight> (1,125)
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>  <Cat> (1,125)
S5147

>  <Name> (1,125)
1,3,5-Trimethylpyrazole

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1,3,5-TMePz; 1,3,5-Trimethyl-1H-pyrazole

>  <Target> (1,125)
Others

>  <Form> (1,125)
free base

>  <CAS> (1,125)
1072-91-9

>  <URL> (1,125)
http://selleckchem.com/products/1-3-5-trimethylpyrazole.html

$$$$
OSS_128167.cdx
csChFnd80/03192414582D

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    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,126)
3453

>  <Formula> (1,126)
C19H14N2O6

>  <MolWeight> (1,126)
366.32426

>  <Cat> (1,126)
S8627

>  <Name> (1,126)
OSS_128167

>  <Synonyms> (1,126)
SIRT6-IN-1

>  <Target> (1,126)
HBV,Sirtuin

>  <Form> (1,126)
free base

>  <CAS> (1,126)
887686-02-4

>  <URL> (1,126)
http://selleckchem.com/products/oss-128167.html

$$$$
S3806 Angelic anhydride.cdx
csChFnd80/03192414582D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4284    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    1.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    3.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0820    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
    4.8567    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    3.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    3.4788    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
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,127)
3457

>  <Formula> (1,127)
C10H14O3

>  <MolWeight> (1,127)
182.21636

>  <Cat> (1,127)
S3806

>  <Name> (1,127)
Angelic anhydride

>  <Synonyms> (1,127)
2-Methylisocrotonic Anhydride, (Z)-2-Methylbut-2-enoic anhydride

>  <Target> (1,127)
Others

>  <Form> (1,127)
free base

>  <CAS> (1,127)
94487-74-8

>  <URL> (1,127)
http://selleckchem.com/products/angelic-anhydride.html

$$$$
S5107 Flavin mononucleotide.cdx
csChFnd80/03192414582D

 32 33  0  0  0  0  0  0  0  0999 V2000
    9.2604    5.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0598    6.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4846    6.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2604    4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0716    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8415    5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4964    7.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (1,128)
3461

>  <Formula> (1,128)
C17H20N4NaO9P

>  <MolWeight> (1,128)
478.325631

>  <Cat> (1,128)
S5107

>  <Name> (1,128)
Riboflavin phosphate sodium

>  <Synonyms> (1,128)
Flavin mononucleotide, riboflavin-5'-phosphate, FMN, Vitamin B2 Phosphate Sodium Salt

>  <Target> (1,128)
Others

>  <Form> (1,128)
phosphate sodium

>  <CAS> (1,128)
130-40-5

>  <URL> (1,128)
http://selleckchem.com/products/flavin-mononucleotide.html

$$$$
S5169 2,6-Dihydroxyanthraquinone.cdx
csChFnd80/03192414582D

 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> (1,129)
3471

>  <Formula> (1,129)
C14H8O4

>  <MolWeight> (1,129)
240.21092

>  <Cat> (1,129)
S5169

>  <Name> (1,129)
2,6-Dihydroxyanthraquinone

>  <Synonyms> (1,129)
Anthraflavic acid, Anthraflavin

>  <Target> (1,129)
P450 (e.g. CYP17)

>  <Form> (1,129)
free base

>  <CAS> (1,129)
84-60-6

>  <URL> (1,129)
http://selleckchem.com/products/2-6-dihydroxyanthraquinone.html

$$$$
Takinib.cdx
csChFnd80/03192414582D

 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
    5.9792    7.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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> (1,130)
3472

>  <Formula> (1,130)
C18H18N4O2

>  <MolWeight> (1,130)
322.36112

>  <Cat> (1,130)
S8663

>  <Name> (1,130)
Takinib (EDHS-206)

>  <Synonyms> (1,130)
EDHS-206

>  <Target> (1,130)
Apoptosis related,IRAK,TAK1

>  <Form> (1,130)
free base

>  <CAS> (1,130)
1111556-37-6

>  <URL> (1,130)
http://selleckchem.com/products/takinib.html

$$$$
CA3.cdx
csChFnd80/03192414582D

 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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  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
 18 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 19  1  0  0  0  0
  7 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,131)
3473

>  <Formula> (1,131)
C23H27N3O5S2

>  <MolWeight> (1,131)
489.60758

>  <Cat> (1,131)
S8661

>  <Name> (1,131)
CA3 (CIL56)

>  <Synonyms> (1,131)
N/A

>  <Target> (1,131)
Ferroptosis,ROS,TEAD,YAP

>  <Form> (1,131)
free base

>  <CAS> (1,131)
300802-28-2

>  <URL> (1,131)
http://selleckchem.com/products/ca3.html

$$$$
S5128 Orsellinic acid ethyl ester.cdx
csChFnd80/03192414582D

 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> (1,132)
3478

>  <Formula> (1,132)
C10H12O4

>  <MolWeight> (1,132)
196.19988

>  <Cat> (1,132)
S5128

>  <Name> (1,132)
Orsellinic acid ethyl ester

>  <Synonyms> (1,132)
Ethyl Orsellinate

>  <Target> (1,132)
Others

>  <Form> (1,132)
free base

>  <CAS> (1,132)
2524-37-0

>  <URL> (1,132)
http://selleckchem.com/products/orsellinic-acid-ethyl-ester.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/03192414582D

 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> (1,133)
3480

>  <Formula> (1,133)
C6H11NO2S

>  <MolWeight> (1,133)
161.22204

>  <Cat> (1,133)
S4791

>  <Name> (1,133)
S-allyl-L-cysteine

>  <Synonyms> (1,133)
S-Allylcysteine

>  <Target> (1,133)
Others

>  <Form> (1,133)
free base

>  <CAS> (1,133)
21593-77-1

>  <URL> (1,133)
http://selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S5124 DL-Citrulline.cdx
csChFnd80/03192414582D

 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> (1,134)
3482

>  <Formula> (1,134)
C6H13N3O3

>  <MolWeight> (1,134)
175.18572

>  <Cat> (1,134)
S5124

>  <Name> (1,134)
DL-Citrulline

>  <Synonyms> (1,134)
Citrulline

>  <Target> (1,134)
Others

>  <Form> (1,134)
free base

>  <CAS> (1,134)
627-77-0

>  <URL> (1,134)
http://selleckchem.com/products/dl-citrulline.html

$$$$
S5133 Sodium erythorbate.cdx
csChFnd80/03192414582D

 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> (1,135)
3483

>  <Formula> (1,135)
C6H7NaO6

>  <MolWeight> (1,135)
198.10595

>  <Cat> (1,135)
S5133

>  <Name> (1,135)
Sodium erythorbate

>  <Synonyms> (1,135)
D-Isoascorbate, Erythorbic acid sodium salt, Araboascorbic acid monosodium salt, Erbit N, Eribate N, Isoascorbate C sodium, Sodium isoascorbate

>  <Target> (1,135)
Others

>  <Form> (1,135)
sodium salt

>  <CAS> (1,135)
6381-77-7

>  <URL> (1,135)
http://selleckchem.com/products/sodium-erythorbate.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/03192414582D

  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> (1,136)
3485

>  <Formula> (1,136)
C4H9NO2S

>  <MolWeight> (1,136)
135.18476

>  <Cat> (1,136)
S4786

>  <Name> (1,136)
S-Methyl-L-cysteine

>  <Synonyms> (1,136)
S-Methylcysteine

>  <Target> (1,136)
Others

>  <Form> (1,136)
free base

>  <CAS> (1,136)
1187-84-4

>  <URL> (1,136)
http://selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
S4788 L-¦Á-Phosphatidylcholine.cdx
csChFnd80/03192414582D

 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> (1,137)
3486

>  <Formula> (1,137)
C10H18LNO8PR2

>  <MolWeight> (1,137)
311.225581

>  <Cat> (1,137)
S4788

>  <Name> (1,137)
L-¦Á-Phosphatidylcholine

>  <Synonyms> (1,137)
N/A

>  <Target> (1,137)
Others

>  <CAS> (1,137)
8002-43-5

>  <URL> (1,137)
http://selleckchem.com/products/l-alpha-phosphatidylcholine.html

$$$$
LLY-283.cdx
csChFnd80/03192414582D

 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
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>  <Mol_ID> (1,138)
3488

>  <Formula> (1,138)
C17H18N4O4

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342.34922

>  <Cat> (1,138)
S8479

>  <Name> (1,138)
LLY-284

>  <Synonyms> (1,138)
N/A

>  <Target> (1,138)
PRMT

>  <Form> (1,138)
free base

>  <CAS> (1,138)
2226515-75-7

>  <URL> (1,138)
https://www.selleckchem.com/products/lly-284.html

$$$$
S5168 Anthraquinone.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,139)
3491

>  <Formula> (1,139)
C14H8O2

>  <MolWeight> (1,139)
208.21212

>  <Cat> (1,139)
S5168

>  <Name> (1,139)
Anthraquinone

>  <Synonyms> (1,139)
Anthradione, anthracenedione, dioxoanthracene

>  <Target> (1,139)
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>  <Form> (1,139)
free base

>  <CAS> (1,139)
84-65-1

>  <URL> (1,139)
http://selleckchem.com/products/anthraquinone.html

$$$$
S5170 Coumarin 6.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,140)
3492

>  <Formula> (1,140)
C20H18N2O2S

>  <MolWeight> (1,140)
350.43412

>  <Cat> (1,140)
S5170

>  <Name> (1,140)
Coumarin 6

>  <Synonyms> (1,140)
N/A

>  <Target> (1,140)
Others

>  <Form> (1,140)
free base

>  <CAS> (1,140)
38215-36-0

>  <URL> (1,140)
http://selleckchem.com/products/coumarin-6.html

$$$$
S5171 Atrazine.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,141)
3493

>  <Formula> (1,141)
C8H14ClN5

>  <MolWeight> (1,141)
215.68326

>  <Cat> (1,141)
S5171

>  <Name> (1,141)
Atrazine

>  <Synonyms> (1,141)
Chromozin, Oleogesaprim, Aktikon, Gesaprim

>  <Target> (1,141)
AP-1

>  <Form> (1,141)
free base

>  <CAS> (1,141)
1912-24-9

>  <URL> (1,141)
http://selleckchem.com/products/atrazine.html

$$$$
S5175 (-)-Ambroxide.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,142)
3495

>  <Formula> (1,142)
C16H28O

>  <MolWeight> (1,142)
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>  <Cat> (1,142)
S5175

>  <Name> (1,142)
(-)-Ambroxide

>  <Synonyms> (1,142)
N/A

>  <Target> (1,142)
Others

>  <Form> (1,142)
free base

>  <CAS> (1,142)
6790-58-5

>  <URL> (1,142)
http://selleckchem.com/products/ambroxide.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/03192414582D

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 19 24  1  6  0  0  0
 25 26  1  0  0  0  0
  4 25  1  0  0  0  0
 27 28  1  0  0  0  0
 19 27  1  1  0  0  0
M  END
>  <Mol_ID> (1,143)
3498

>  <Formula> (1,143)
C22H20N2O4

>  <MolWeight> (1,143)
376.4052

>  <Cat> (1,143)
S5111

>  <Name> (1,143)
7-Ethylcamptothecin

>  <Synonyms> (1,143)
N/A

>  <Target> (1,143)
Topoisomerase

>  <Form> (1,143)
free base

>  <CAS> (1,143)
78287-27-1

>  <URL> (1,143)
http://selleckchem.com/products/7-ethylcamptothecin.html

$$$$
PF-06651600.cdx
csChFnd80/03192414582D

 21 23  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    0.7000    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 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
    8.6061    0.2674    0.0000 N   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 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> (1,144)
3504

>  <Formula> (1,144)
C15H19N5O

>  <MolWeight> (1,144)
285.34426

>  <Cat> (1,144)
S8538

>  <Name> (1,144)
Ritlecitinib (PF-06651600)

>  <Synonyms> (1,144)
N/A

>  <Target> (1,144)
JAK

>  <Form> (1,144)
free base

>  <CAS> (1,144)
1792180-81-4

>  <URL> (1,144)
http://selleckchem.com/products/pf-06651600.html

$$$$
S5160 4-Methoxysalicylic acid.cdx
csChFnd80/03192414582D

 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> (1,145)
3506

>  <Formula> (1,145)
C8H8O4

>  <MolWeight> (1,145)
168.14672

>  <Cat> (1,145)
S5160

>  <Name> (1,145)
4-Methoxysalicylic acid

>  <Synonyms> (1,145)
2-Hydroxy-p-anisic Acid

>  <Target> (1,145)
Others

>  <Form> (1,145)
free base

>  <CAS> (1,145)
2237-36-7

>  <URL> (1,145)
http://selleckchem.com/products/4-methoxysalicylic-acid.html

$$$$
S5162 Isovanillic acid.cdx
csChFnd80/03192414582D

 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> (1,146)
3507

>  <Formula> (1,146)
C8H8O4

>  <MolWeight> (1,146)
168.14672

>  <Cat> (1,146)
S5162

>  <Name> (1,146)
Isovanillic acid

>  <Synonyms> (1,146)
Acide isovanillique, 3-Hydroxyanisic acid, 3-Hydroxy-p-anisic acid

>  <Target> (1,146)
Immunology & Inflammation related

>  <Form> (1,146)
free base

>  <CAS> (1,146)
645-08-9

>  <URL> (1,146)
http://selleckchem.com/products/isovanillic-acid.html

$$$$
S5166 Benzoyleneurea.cdx
csChFnd80/03192414582D

 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> (1,147)
3510

>  <Formula> (1,147)
C8H6N2O2

>  <MolWeight> (1,147)
162.14544

>  <Cat> (1,147)
S5166

>  <Name> (1,147)
Benzoyleneurea

>  <Synonyms> (1,147)
2,4-Dihydroxyquinazoline, Quinazolinedione, Quinazoline-2,4-diol

>  <Target> (1,147)
Bacterial,Transferase

>  <Form> (1,147)
free base

>  <CAS> (1,147)
86-96-4

>  <URL> (1,147)
http://selleckchem.com/products/benzoyleneurea.html

$$$$
S5127 Spiculisporic Acid.cdx
csChFnd80/03192414582D

 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> (1,148)
3513

>  <Formula> (1,148)
C17H28O6

>  <MolWeight> (1,148)
328.40062

>  <Cat> (1,148)
S5127

>  <Name> (1,148)
Spiculisporic Acid

>  <Synonyms> (1,148)
4,5-dicarboxy-4-pentadecanolide

>  <Target> (1,148)
Others

>  <Form> (1,148)
free base

>  <CAS> (1,148)
469-77-2

>  <URL> (1,148)
http://selleckchem.com/products/spiculisporic-acid.html

$$$$
S5135 Hydroferulic acid.cdx
csChFnd80/03192414582D

 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> (1,149)
3515

>  <Formula> (1,149)
C10H12O4

>  <MolWeight> (1,149)
196.19988

>  <Cat> (1,149)
S5135

>  <Name> (1,149)
Hydroferulic acid

>  <Synonyms> (1,149)
Dihydroferulic acid, Dihydroconiferylic acid

>  <Target> (1,149)
Others

>  <Form> (1,149)
free base

>  <CAS> (1,149)
1135-23-5

>  <URL> (1,149)
http://selleckchem.com/products/hydroferulic-acid.html

$$$$
ML204.cdx
csChFnd80/03192414582D

 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
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M  END
>  <Mol_ID> (1,150)
3518

>  <Formula> (1,150)
C15H18N2

>  <MolWeight> (1,150)
226.31682

>  <Cat> (1,150)
S8691

>  <Name> (1,150)
ML204

>  <Synonyms> (1,150)
N/A

>  <Target> (1,150)
TRP Channel

>  <Form> (1,150)
free base

>  <CAS> (1,150)
5465-86-1

>  <URL> (1,150)
http://selleckchem.com/products/ml204.html

$$$$
S5164 Chlorotetracycline.cdx
csChFnd80/03192414582D

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 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,151)
3521

>  <Formula> (1,151)
C22H23ClN2O8

>  <MolWeight> (1,151)
478.87962

>  <Cat> (1,151)
S5164

>  <Name> (1,151)
Chlorotetracycline

>  <Synonyms> (1,151)
N/A

>  <Target> (1,151)
Anti-infection

>  <Form> (1,151)
free base

>  <CAS> (1,151)
57-62-5

>  <URL> (1,151)
http://selleckchem.com/products/chlorotetracycline.html

$$$$
S3989 L-Hisidine.cdx
csChFnd80/03192414582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.8529    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4282    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    2.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  1 10  2  0  0  0  0
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M  END
>  <Mol_ID> (1,152)
3524

>  <Formula> (1,152)
C6H9N3O2

>  <MolWeight> (1,152)
155.15456

>  <Cat> (1,152)
S3989

>  <Name> (1,152)
L-?Histidine

>  <Synonyms> (1,152)
Glyoxaline-5-alanine

>  <Target> (1,152)
Others

>  <Form> (1,152)
free base

>  <CAS> (1,152)
71-00-1

>  <URL> (1,152)
https://www.selleckchem.com/products/l-histidine.html

$$$$
2-D08.cdx
csChFnd80/03192414582D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,153)
3529

>  <Formula> (1,153)
C15H10O5

>  <MolWeight> (1,153)
270.2369

>  <Cat> (1,153)
S8696

>  <Name> (1,153)
2-D08

>  <Synonyms> (1,153)
2',3',4'-trihydroxy flavone

>  <Target> (1,153)
SUMO

>  <Form> (1,153)
free base

>  <CAS> (1,153)
144707-18-6

>  <URL> (1,153)
http://selleckchem.com/products/2-d08.html

$$$$
SHP099.cdx
csChFnd80/03192414582D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,154)
3530

>  <Formula> (1,154)
C16H20Cl3N5

>  <MolWeight> (1,154)
388.7225

>  <Cat> (1,154)
S8278

>  <Name> (1,154)
SHP099 HCl

>  <Synonyms> (1,154)
N/A

>  <Target> (1,154)
phosphatase

>  <Form> (1,154)
Dihydrochloride

>  <CAS> (1,154)
2200214-93-1

>  <URL> (1,154)
http://selleckchem.com/products/shp099-dihydrochloride.html

$$$$
S5047 Methyl ¦Á-D-mannopyranoside.cdx
csChFnd80/03192414582D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  6  0  0  0
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  9 12  1  6  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,155)
3534

>  <Formula> (1,155)
C7H14O6

>  <MolWeight> (1,155)
194.18246

>  <Cat> (1,155)
S5047

>  <Name> (1,155)
Methyl ¦Á-D-mannopyranoside

>  <Synonyms> (1,155)
N/A

>  <Target> (1,155)
Bacterial

>  <Form> (1,155)
free base

>  <CAS> (1,155)
617-04-9

>  <URL> (1,155)
http://selleckchem.com/products/methyl-alpha-d-mannopyranoside.html

$$$$
S5089 4-Isopropylbenzaldehyde.cdx
csChFnd80/03192414582D

 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
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M  END
>  <Mol_ID> (1,156)
3543

>  <Formula> (1,156)
C10H12O

>  <MolWeight> (1,156)
148.20168

>  <Cat> (1,156)
S5089

>  <Name> (1,156)
4-Isopropylbenzaldehyde

>  <Synonyms> (1,156)
Cuminaldehyde, Cuminic aldehyde, Cuminal

>  <Target> (1,156)
Others

>  <Form> (1,156)
free base

>  <CAS> (1,156)
122-03-2

>  <URL> (1,156)
http://selleckchem.com/products/4-isopropylbenzaldehyde.html

$$$$
S5090 4-Isopropylbenzyl Alcohol.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,157)
3544

>  <Formula> (1,157)
C10H14O

>  <MolWeight> (1,157)
150.21756

>  <Cat> (1,157)
S5090

>  <Name> (1,157)
4-Isopropylbenzyl Alcohol

>  <Synonyms> (1,157)
Cumic alcohol, Cuminyl alcohol, Cuminic alcohol

>  <Target> (1,157)
Others

>  <Form> (1,157)
free base

>  <CAS> (1,157)
536-60-7

>  <URL> (1,157)
http://selleckchem.com/products/4-isopropylbenzyl-alcohol.html

$$$$
S5202 Quinocetone.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,158)
3550

>  <Formula> (1,158)
C18H14N2O3

>  <MolWeight> (1,158)
306.31536

>  <Cat> (1,158)
S5202

>  <Name> (1,158)
Quinocetone

>  <Synonyms> (1,158)
N/A

>  <Target> (1,158)
Bacterial

>  <Form> (1,158)
free base

>  <CAS> (1,158)
81810-66-4

>  <URL> (1,158)
http://selleckchem.com/products/quinocetone.html

$$$$
SR-18292.cdx
csChFnd80/03192414582D

 27 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,159)
3559

>  <Formula> (1,159)
C23H30N2O2

>  <MolWeight> (1,159)
366.4965

>  <Cat> (1,159)
S8528

>  <Name> (1,159)
SR-18292

>  <Synonyms> (1,159)
N/A

>  <Target> (1,159)
PGC-1¦Á

>  <Form> (1,159)
free base

>  <CAS> (1,159)
2095432-55-4

>  <URL> (1,159)
http://selleckchem.com/products/sr-18292.html

$$$$
IWP-O1.cdx
csChFnd80/03192414582D

 33 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,160)
3560

>  <Formula> (1,160)
C26H20N6O

>  <MolWeight> (1,160)
432.4766

>  <Cat> (1,160)
S8645

>  <Name> (1,160)
IWP-O1

>  <Synonyms> (1,160)
N/A

>  <Target> (1,160)
PORCN

>  <Form> (1,160)
free base

>  <CAS> (1,160)
2074607-48-8

>  <URL> (1,160)
http://selleckchem.com/products/iwp-O1.html

$$$$
S5236 ¦Â-Estradiol 17-Acetate.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,161)
3577

>  <Formula> (1,161)
C20H26O3

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S5236

>  <Name> (1,161)
¦Â-Estradiol 17-Acetate

>  <Synonyms> (1,161)
N/A

>  <Target> (1,161)
Others

>  <Form> (1,161)
free base

>  <CAS> (1,161)
1743-60-8

>  <URL> (1,161)
http://selleckchem.com/products/beta-estradiol-17-acetate.html

$$$$
S5304 2-Acetylphenothiazine.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,162)
3579

>  <Formula> (1,162)
C14H11NOS

>  <MolWeight> (1,162)
241.30824

>  <Cat> (1,162)
S5304

>  <Name> (1,162)
2-Acetylphenothiazine (ML171)

>  <Synonyms> (1,162)
2-APT

>  <Target> (1,162)
NADPH-oxidase

>  <Form> (1,162)
free base

>  <CAS> (1,162)
6631-94-3

>  <URL> (1,162)
http://selleckchem.com/products/2-acetylphenothiazine-ml171.html

$$$$
BGB-3111.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,163)
3582

>  <Formula> (1,163)
C24H25N5O3

>  <MolWeight> (1,163)
431.487

>  <Cat> (1,163)
S8542

>  <Name> (1,163)
Btk inhibitor 2

>  <Synonyms> (1,163)
N/A

>  <Target> (1,163)
BTK

>  <Form> (1,163)
free base

>  <CAS> (1,163)
1558036-85-3

>  <URL> (1,163)
http://selleckchem.com/products/btk-inhibitor-2.html

$$$$
Skp2 inhibitor C1 (SKPin C1).cdx
csChFnd80/03192414582D

 27 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,164)
3586

>  <Formula> (1,164)
C18H13BrN2O4S2

>  <MolWeight> (1,164)
465.34082

>  <Cat> (1,164)
S8652

>  <Name> (1,164)
Skp2 inhibitor C1 (SKPin C1)

>  <Synonyms> (1,164)
N/A

>  <Target> (1,164)
E3 Ligase 

>  <CAS> (1,164)
432001-69-9

>  <URL> (1,164)
http://selleckchem.com/products/skp2-inhibitor-c1-skpin-c1.html

$$$$
S4941 Farnesol.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,165)
3589

>  <Formula> (1,165)
C15H26O

>  <MolWeight> (1,165)
222.36634

>  <Cat> (1,165)
S4941

>  <Name> (1,165)
Farnesol

>  <Synonyms> (1,165)
N/A

>  <Target> (1,165)
Antibiotics

>  <Form> (1,165)
free base

>  <CAS> (1,165)
4602-84-0

>  <URL> (1,165)
http://selleckchem.com/products/farnesol.html

$$$$
S4960 Jasmone.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,166)
3592

>  <Formula> (1,166)
C11H16O

>  <MolWeight> (1,166)
164.24414

>  <Cat> (1,166)
S4960

>  <Name> (1,166)
Jasmone

>  <Synonyms> (1,166)
N/A

>  <Target> (1,166)
Others

>  <CAS> (1,166)
488-10-8

>  <URL> (1,166)
http://selleckchem.com/products/jasmone.html

$$$$
S4970 Nerol.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,167)
3593

>  <Formula> (1,167)
C10H18O

>  <MolWeight> (1,167)
154.24932

>  <Cat> (1,167)
S4970

>  <Name> (1,167)
Nerol

>  <Synonyms> (1,167)
Cis-Geraniol, Neryl alcohol

>  <Target> (1,167)
Fungal,ROS

>  <Form> (1,167)
free base

>  <CAS> (1,167)
106-25-2

>  <URL> (1,167)
http://selleckchem.com/products/nerol.html

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M  END
>  <Mol_ID> (1,172)
3607

>  <Formula> (1,172)
C8H20NO6P

>  <MolWeight> (1,172)
257.221261

>  <Cat> (1,172)
S4972

>  <Name> (1,172)
Choline Glycerophosphate

>  <Synonyms> (1,172)
Glycerophosphorylcholine

>  <Target> (1,172)
Others

>  <CAS> (1,172)
28319-77-9

>  <URL> (1,172)
http://selleckchem.com/products/choline-glycerophosphate.html

$$$$
S5044 Isoxepac.cdx
csChFnd80/03192414582D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,173)
3613

>  <Formula> (1,173)
C16H12O4

>  <MolWeight> (1,173)
268.26408

>  <Cat> (1,173)
S5044

>  <Name> (1,173)
Isoxepac

>  <Synonyms> (1,173)
N/A

>  <Target> (1,173)
Immunology & Inflammation related

>  <Form> (1,173)
free base

>  <CAS> (1,173)
55453-87-7

>  <URL> (1,173)
http://selleckchem.com/products/isoxepac.html

$$$$
ML221.cdx
csChFnd80/03192414582D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 21 22  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,174)
3617

>  <Formula> (1,174)
C17H11N3O6S

>  <MolWeight> (1,174)
385.35074

>  <Cat> (1,174)
S8695

>  <Name> (1,174)
ML221

>  <Synonyms> (1,174)
N/A

>  <Target> (1,174)
Angiotensin Receptor

>  <CAS> (1,174)
877636-42-5

>  <URL> (1,174)
http://selleckchem.com/products/ml221.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/03192414582D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.6999    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7209    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8386    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411    5.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 13  1  0  0  0  0
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M  END
>  <Mol_ID> (1,175)
3915

>  <Formula> (1,175)
C20H18O6

>  <MolWeight> (1,175)
354.35332

>  <Cat> (1,175)
S3934

>  <Name> (1,175)
Acetyl Resveratrol

>  <Synonyms> (1,175)
N/A

>  <Target> (1,175)
Others

>  <Form> (1,175)
free base

>  <CAS> (1,175)
42206-94-0

>  <URL> (1,175)
https://www.selleckchem.com/products/acetyl-resveratrol.html

$$$$
S3936 7-Hydroxycarbostyril.cdx
csChFnd80/03192414582D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4258    2.7695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8596    2.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  3  2  0  0  0  0
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 10  7  2  0  0  0  0
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M  END
>  <Mol_ID> (1,176)
3917

>  <Formula> (1,176)
C9H7NO2

>  <MolWeight> (1,176)
161.15738

>  <Cat> (1,176)
S3936

>  <Name> (1,176)
7-Hydroxycarbostyril

>  <Synonyms> (1,176)
3,4-Dihydro-7-hydroxycarbostyril

>  <Target> (1,176)
Others

>  <Form> (1,176)
free base

>  <CAS> (1,176)
70500-72-0

>  <URL> (1,176)
https://www.selleckchem.com/products/7-hydroxycarbostyril.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/03192414582D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0557    4.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8826    4.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8495    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (1,177)
3918

>  <Formula> (1,177)
C16H16O3

>  <MolWeight> (1,177)
256.29644

>  <Cat> (1,177)
S3937

>  <Name> (1,177)
Pterostilbene

>  <Synonyms> (1,177)
N/A

>  <Target> (1,177)
Others

>  <Form> (1,177)
free base

>  <CAS> (1,177)
537-42-8

>  <URL> (1,177)
https://www.selleckchem.com/products/pterostilbene.html

$$$$
S4891 1-Aminohydantoin Hydrochloride.cdx
csChFnd80/03192414582D

  9  8  0  0  0  0  0  0  0  0999 V2000
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    1.3337    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5168    0.7899    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,178)
3920

>  <Formula> (1,178)
C3H6ClN3O2

>  <MolWeight> (1,178)
151.55164

>  <Cat> (1,178)
S4891

>  <Name> (1,178)
1-Aminohydantoin Hydrochloride

>  <Synonyms> (1,178)
N/A

>  <Target> (1,178)
Others

>  <Form> (1,178)
HCl

>  <CAS> (1,178)
2827-56-7

>  <URL> (1,178)
http://selleckchem.com/products/1-aminohydantoin-hydrochloride.html

$$$$
S4984 2,2'-Cyclouridine.cdx
csChFnd80/03192414582D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.2023    2.9652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0515    1.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5446    3.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    3.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    1.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    1.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2507    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389    4.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    2.4802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1228    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    2.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489    4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    2.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500    3.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,179)
3921

>  <Formula> (1,179)
C9H10N2O5

>  <MolWeight> (1,179)
226.1861

>  <Cat> (1,179)
S4984

>  <Name> (1,179)
2,2'-Cyclouridine

>  <Synonyms> (1,179)
N/A

>  <Target> (1,179)
Others

>  <Form> (1,179)
free base

>  <CAS> (1,179)
3736-77-4

>  <URL> (1,179)
http://selleckchem.com/products/2-2-cyclouridine.html

$$$$
S4998 2-Aminobenzenesulfonamide.cdx
csChFnd80/03192414582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4306    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    2.8006    0.0000 S   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
    3.6506    0.0123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    4.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    1.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,180)
3922

>  <Formula> (1,180)
C6H8N2O2S

>  <MolWeight> (1,180)
172.20492

>  <Cat> (1,180)
S4998

>  <Name> (1,180)
2-Aminobenzenesulfonamide

>  <Synonyms> (1,180)
Orthanilamide, O-Aminobenzenesulfonamide, O-Sulfanilamide, Benzenesulfonamide

>  <Target> (1,180)
Carbonic Anhydrase

>  <CAS> (1,180)
3306-62-5

>  <URL> (1,180)
https://www.selleckchem.com/products/2-aminobenzenesulfonamide.html

$$$$
S5259 ¦Â-Nicotinamide Mononucleotide.cdx
csChFnd80/03192414582D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.8995    5.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8995    6.7878    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7437    4.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0049    4.5713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1198    7.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107    7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    3.2492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5883    3.2492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3357    5.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180    8.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107    8.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4163    2.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    9.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3305    9.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    2.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    8.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3305   10.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    1.1321    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.3085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    0.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9557    0.0000 O   0  5  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  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,181)
3928

>  <Formula> (1,181)
C11H15N2O8P

>  <MolWeight> (1,181)
334.219161

>  <Cat> (1,181)
S5259

>  <Name> (1,181)
¦Â-Nicotinamide Mononucleotide

>  <Synonyms> (1,181)
¦Â-NM, NMN

>  <Target> (1,181)
Others

>  <Form> (1,181)
inner salt

>  <CAS> (1,181)
1094-61-7

>  <URL> (1,181)
http://selleckchem.com/products/beta-nicotinamide-mononucleotide.html

$$$$
S5265 TBB.cdx
csChFnd80/03192414582D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6325    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    2.7954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    3.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    1.6743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    5.5909    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3902    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2006    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  6  3  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,182)
3929

>  <Formula> (1,182)
C6HBr4N3

>  <MolWeight> (1,182)
434.70824

>  <Cat> (1,182)
S5265

>  <Name> (1,182)
TBB

>  <Synonyms> (1,182)
4,5,6,7-tetrabromobenzotriazole

>  <Target> (1,182)
Casein Kinase

>  <CAS> (1,182)
17374-26-4

>  <URL> (1,182)
http://selleckchem.com/products/tbb.html

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/03192414582D

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.1943    7.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1943    8.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3730    6.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2523    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    5.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    9.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    8.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    9.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    7.0731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8047    7.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    6.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    8.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730   10.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    9.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625    6.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939    6.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    7.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    3.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9729    4.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    7.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    8.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    5.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4045    2.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3096    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7678    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7412    1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
  9 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,183)
3941

>  <Formula> (1,183)
C23H28O8

>  <MolWeight> (1,183)
432.46362

>  <Cat> (1,183)
S5373

>  <Name> (1,183)
Pseudolaric Acid B

>  <Synonyms> (1,183)
N/A

>  <Target> (1,183)
Fungal

>  <CAS> (1,183)
82508-31-4

>  <URL> (1,183)
https://www.selleckchem.com/products/pseudolaric-acid-b.html

$$$$
ARQ 531.cdx
csChFnd80/03192414582D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6061    6.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    7.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    8.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    5.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    4.1183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    4.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8407    3.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,184)
3949

>  <Formula> (1,184)
C25H23ClN4O4

>  <MolWeight> (1,184)
478.92752

>  <Cat> (1,184)
S8711

>  <Name> (1,184)
Nemtabrutinib (ARQ 531)

>  <Synonyms> (1,184)
MK-1026

>  <Target> (1,184)
BTK

>  <Form> (1,184)
free base

>  <CAS> (1,184)
2095393-15-8

>  <URL> (1,184)
https://www.selleckchem.com/products/arq531.html

$$$$
CID16020046 (CID 16020046).cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,185)
3951

>  <Formula> (1,185)
C25H19N3O4

>  <MolWeight> (1,185)
425.43606

>  <Cat> (1,185)
S8694

>  <Name> (1,185)
CID16020046

>  <Synonyms> (1,185)
C390-0219

>  <Target> (1,185)
Cannabinoid Receptor

>  <Form> (1,185)
free base

>  <CAS> (1,185)
834903-43-4

>  <URL> (1,185)
https://www.selleckchem.com/products/cid16020046.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,186)
3956

>  <Formula> (1,186)
C10H7N3O4S

>  <MolWeight> (1,186)
265.24528

>  <Cat> (1,186)
S5394

>  <Name> (1,186)
Tizoxanide

>  <Synonyms> (1,186)
Desacetyl-nitazoxanide

>  <Target> (1,186)
HCV Protease

>  <Form> (1,186)
free base

>  <CAS> (1,186)
173903-47-4

>  <URL> (1,186)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,187)
3968

>  <Formula> (1,187)
C7H5N3O2

>  <MolWeight> (1,187)
163.1335

>  <Cat> (1,187)
S5542

>  <Name> (1,187)
7-Nitroindazole

>  <Synonyms> (1,187)
N/A

>  <Target> (1,187)
NOS

>  <Form> (1,187)
free base

>  <CAS> (1,187)
2942-42-9

>  <URL> (1,187)
https://www.selleckchem.com/products/7-nitroindazole.html

$$$$
S5620 NSI-189.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,188)
3971

>  <Formula> (1,188)
C22H30N4O

>  <MolWeight> (1,188)
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>  <Cat> (1,188)
S5620

>  <Name> (1,188)
NSI-189

>  <Synonyms> (1,188)
N/A

>  <Target> (1,188)
Others

>  <Form> (1,188)
free base

>  <CAS> (1,188)
1270138-40-3

>  <URL> (1,188)
http://selleckchem.com/products/nsi-189.html

$$$$
S5622 Prohydrojasmon.cdx
csChFnd80/03192414582D

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  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  8  2  2  0  0  0  0
  2  7  1  0  0  0  0
  3 11  1  1  0  0  0
  4  5  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
  7  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16 13  1  0  0  0  0
 18 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,189)
3973

>  <Formula> (1,189)
C15H26O3

>  <MolWeight> (1,189)
254.36514

>  <Cat> (1,189)
S5622

>  <Name> (1,189)
Prohydrojasmon

>  <Synonyms> (1,189)
Propyl dihydrojasmonate

>  <Target> (1,189)
Others

>  <Form> (1,189)
free base

>  <CAS> (1,189)
158474-72-7

>  <URL> (1,189)
https://www.selleckchem.com/products/prohydrojasmon.html

$$$$
S5672 Hydroxyhexamide.cdx
csChFnd80/03192414582D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.3109    4.8562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2186    6.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4106    3.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935    3.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    6.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8102    3.6438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7107    2.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    4.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    2.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    4.8302    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8090    1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9170    2.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    3.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6187    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
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  8 12  2  0  0  0  0
  9 13  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
 14 16  1  0  0  0  0
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 15 18  1  0  0  0  0
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 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,190)
3992

>  <Formula> (1,190)
C15H22N2O4S

>  <MolWeight> (1,190)
326.41118

>  <Cat> (1,190)
S5672

>  <Name> (1,190)
Hydroxyhexamide

>  <Target> (1,190)
Others

>  <Form> (1,190)
free base

>  <CAS> (1,190)
3168-01-2

>  <URL> (1,190)
https://www.selleckchem.com/products/hydroxyhexamide.html

$$$$
S9330 6-Hydroxy-4-methylcoumarin.cdx
csChFnd80/03192414582D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6377    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  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> (1,191)
3999

>  <Formula> (1,191)
C10H8O3

>  <MolWeight> (1,191)
176.16872

>  <Cat> (1,191)
S9330

>  <Name> (1,191)
6-Hydroxy-4-methylcoumarin

>  <Target> (1,191)
Others

>  <Form> (1,191)
free base

>  <CAS> (1,191)
2373-31-1

>  <URL> (1,191)
https://www.selleckchem.com/products/6-hydroxy-4-methylcoumarin.html

$$$$
S9336 Ethyl Coumarin-3-carboxylate.cdx
csChFnd80/03192414582D

 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> (1,192)
4000

>  <Formula> (1,192)
C12H10O4

>  <MolWeight> (1,192)
218.2054

>  <Cat> (1,192)
S9336

>  <Name> (1,192)
Ethyl Coumarin-3-carboxylate

>  <Target> (1,192)
Others

>  <Form> (1,192)
free base

>  <CAS> (1,192)
1846-76-0

>  <URL> (1,192)
https://www.selleckchem.com/products/ethyl-coumarin-3-carboxylate.html

$$$$
S9337 Ethyl vanillin acetate.cdx
csChFnd80/03192414582D

 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> (1,193)
4001

>  <Formula> (1,193)
C11H12O4

>  <MolWeight> (1,193)
208.21058

>  <Cat> (1,193)
S9337

>  <Name> (1,193)
Ethyl vanillin acetate

>  <Target> (1,193)
Others

>  <Form> (1,193)
free base

>  <CAS> (1,193)
72207-94-4

>  <URL> (1,193)
https://www.selleckchem.com/products/ethyl-vanillin-acetate.html

$$$$
S9340 Bz-RS-ISer(3-Ph)-Ome.cdx
csChFnd80/03192414582D

 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
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    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
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 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> (1,194)
4002

>  <Formula> (1,194)
C17H17NO4

>  <MolWeight> (1,194)
299.32118

>  <Cat> (1,194)
S9340

>  <Name> (1,194)
Bz-RS-ISer(3-Ph)-Ome

>  <Target> (1,194)
Others

>  <Form> (1,194)
free base

>  <CAS> (1,194)
32981-85-4

>  <URL> (1,194)
https://www.selleckchem.com/products/bz-rs-iser-3-ph-ome.html

$$$$
S9343 Sequoyitol.cdx
csChFnd80/03192414582D

 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
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  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
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M  END
>  <Mol_ID> (1,195)
4003

>  <Formula> (1,195)
C7H14O6

>  <MolWeight> (1,195)
194.18246

>  <Cat> (1,195)
S9343

>  <Name> (1,195)
Sequoyitol

>  <Target> (1,195)
Others

>  <Form> (1,195)
free base

>  <CAS> (1,195)
523-92-2

>  <URL> (1,195)
https://www.selleckchem.com/products/sequoyitol.html

$$$$
S9345 Disodium 5'-Inosinate.cdx
csChFnd80/03192414582D

 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> (1,196)
4004

>  <Formula> (1,196)
C10H11N4Na2O8P

>  <MolWeight> (1,196)
392.169641

>  <Cat> (1,196)
S9345

>  <Name> (1,196)
Disodium 5'-Inosinate

>  <Target> (1,196)
Others

>  <Form> (1,196)
free base

>  <CAS> (1,196)
4691-65-0

>  <URL> (1,196)
https://www.selleckchem.com/products/disodium-5-Inosinate.html

$$$$
S9350 Ethyl 4-Methoxycinnamate.cdx
csChFnd80/03192414582D

 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> (1,197)
4007

>  <Formula> (1,197)
C12H14O3

>  <MolWeight> (1,197)
206.23776

>  <Cat> (1,197)
S9350

>  <Name> (1,197)
Ethyl 4-Methoxycinnamate

>  <Synonyms> (1,197)
Ethyl p-methoxycinnamate, 4-Methoxycinnamic Acid Ethyl Ester, Ethyl methoxycinnamate, Ethyl para-methoxycinnamate

>  <Target> (1,197)
Fungal

>  <Form> (1,197)
free base

>  <CAS> (1,197)
24393-56-4

>  <URL> (1,197)
https://www.selleckchem.com/products/ethyl-4-methoxycinnamate.html

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/03192414582D

 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> (1,198)
4009

>  <Formula> (1,198)
C8H6N2O

>  <MolWeight> (1,198)
146.14604

>  <Cat> (1,198)
S9360

>  <Name> (1,198)
4-Hydroxyquinazoline

>  <Synonyms> (1,198)
Quinazolin-4-ol, 4-Quinazolinol

>  <Target> (1,198)
PARP

>  <Form> (1,198)
free base

>  <CAS> (1,198)
491-36-1

>  <URL> (1,198)
https://www.selleckchem.com/products/4-hydroxyquinazoline-.html

$$$$
S9361 Coumarin-3-carboxylic acid.cdx
csChFnd80/03192414582D

 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> (1,199)
4010

>  <Formula> (1,199)
C10H6O4

>  <MolWeight> (1,199)
190.15224

>  <Cat> (1,199)
S9361

>  <Name> (1,199)
Coumarin-3-carboxylic acid

>  <Target> (1,199)
Others

>  <Form> (1,199)
free base

>  <CAS> (1,199)
531-81-7

>  <URL> (1,199)
https://www.selleckchem.com/products/coumarin-3-carboxylic-acid.html

$$$$
S9362 1-Naphthaleneacetic acid.cdx
csChFnd80/03192414582D

 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> (1,200)
4011

>  <Formula> (1,200)
C12H10O2

>  <MolWeight> (1,200)
186.2066

>  <Cat> (1,200)
S9362

>  <Name> (1,200)
1-Naphthaleneacetic acid

>  <Synonyms> (1,200)
¦Á-Naphthaleneacetic acid

>  <Target> (1,200)
Others

>  <Form> (1,200)
free base

>  <CAS> (1,200)
86-87-3

>  <URL> (1,200)
https://www.selleckchem.com/products/1-naphthaleneacetic-acid.html

$$$$
S9364 6-Hydroxycoumarin.cdx
csChFnd80/03192414582D

 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> (1,201)
4012

>  <Formula> (1,201)
C9H6O3

>  <MolWeight> (1,201)
162.14214

>  <Cat> (1,201)
S9364

>  <Name> (1,201)
6-Hydroxycoumarin

>  <Target> (1,201)
Others

>  <Form> (1,201)
free base

>  <CAS> (1,201)
6093-68-1

>  <URL> (1,201)
https://www.selleckchem.com/products/6-hydroxycoumarin.html

$$$$
S9365 Disodium uridine-5'-monophosphate.cdx
csChFnd80/03192414582D

 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> (1,202)
4013

>  <Formula> (1,202)
C9H11N2Na2O9P

>  <MolWeight> (1,202)
368.144941

>  <Cat> (1,202)
S9365

>  <Name> (1,202)
Disodium uridine-5'-monophosphate

>  <Target> (1,202)
Others

>  <Form> (1,202)
free base

>  <CAS> (1,202)
3387-36-8

>  <URL> (1,202)
https://www.selleckchem.com/products/disodium-uridine-5-monophosphate.html

$$$$
S9366 5'-Adenylic acid.cdx
csChFnd80/03192414582D

 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> (1,203)
4014

>  <Formula> (1,203)
C10H14N5O7P

>  <MolWeight> (1,203)
347.221221

>  <Cat> (1,203)
S9366

>  <Name> (1,203)
5'-Adenylic acid

>  <Synonyms> (1,203)
AMP, Adenosine monophosphate

>  <Target> (1,203)
Others

>  <Form> (1,203)
free base

>  <CAS> (1,203)
61-19-8

>  <URL> (1,203)
https://www.selleckchem.com/products/5-adenylic-acid.html

$$$$
S9369 Xanthosine Dihydrate.cdx
csChFnd80/03192414582D

 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> (1,204)
4017

>  <Formula> (1,204)
C10H12N4O6

>  <MolWeight> (1,204)
284.22548

>  <Cat> (1,204)
S9369

>  <Name> (1,204)
Xanthosine

>  <Synonyms> (1,204)
Xanthine riboside

>  <Target> (1,204)
Others

>  <Form> (1,204)
free base

>  <CAS> (1,204)
146-80-5

>  <URL> (1,204)
https://www.selleckchem.com/products/xanthosine.html

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/03192414582D

 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> (1,205)
4018

>  <Formula> (1,205)
C8H8O3

>  <MolWeight> (1,205)
152.14732

>  <Cat> (1,205)
S9374

>  <Name> (1,205)
2',5'-Dihydroxyacetophenone

>  <Synonyms> (1,205)
DHAP, 2-Acetylhydroquinone, Quinacetophenone

>  <Target> (1,205)
ERK,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <CAS> (1,205)
490-78-8

>  <URL> (1,205)
https://www.selleckchem.com/products/2-5-dihydroxyacetophenone.html

$$$$
S9378 4',5-Dihydroxyflavone.cdx
csChFnd80/03192414582D

 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> (1,206)
4019

>  <Formula> (1,206)
C15H10O4

>  <MolWeight> (1,206)
254.2375

>  <Cat> (1,206)
S9378

>  <Name> (1,206)
4',5-Dihydroxyflavone

>  <Target> (1,206)
Carbohydrate Metabolism,Lipoxygenase

>  <Form> (1,206)
free base

>  <CAS> (1,206)
6665-67-4

>  <URL> (1,206)
https://www.selleckchem.com/products/4-5-ihydroxyflavone.html

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/03192414582D

 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> (1,207)
4020

>  <Formula> (1,207)
C15H24N2O2

>  <MolWeight> (1,207)
264.36326

>  <Cat> (1,207)
S9384

>  <Name> (1,207)
Sophocarpine Monohydrate

>  <Target> (1,207)
Immunology & Inflammation related

>  <Form> (1,207)
free base

>  <CAS> (1,207)
145572-44-7

>  <URL> (1,207)
https://www.selleckchem.com/products/sophocarpine-monohydrate.html

$$$$
S9387 Maackiain.cdx
csChFnd80/03192414582D

 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> (1,208)
4022

>  <Formula> (1,208)
C16H12O5

>  <MolWeight> (1,208)
284.26348

>  <Cat> (1,208)
S9387

>  <Name> (1,208)
Maackiain

>  <Synonyms> (1,208)
Demethylpterocarpin

>  <Target> (1,208)
Anti-infection

>  <CAS> (1,208)
19908-48-6

>  <URL> (1,208)
https://www.selleckchem.com/products/maackiain.html

$$$$
S9393 (4S)-4-Hydroxy-L-isoleucine.cdx
csChFnd80/03192414582D

 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
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    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  4  1  6  0  0  0
  2  5  1  0  0  0  0
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  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,209)
4024

>  <Formula> (1,209)
C6H13NO3

>  <MolWeight> (1,209)
147.17232

>  <Cat> (1,209)
S9393

>  <Name> (1,209)
(4S)-4-Hydroxy-L-isoleucine

>  <Target> (1,209)
Others

>  <Form> (1,209)
free base

>  <CAS> (1,209)
55399-93-4

>  <URL> (1,209)
https://www.selleckchem.com/products/4s-4-hydroxy-l-isoleucine.html

$$$$
S9395 N-Benzoyl-(2R,3S)-3-phenylisoserine.cdx
csChFnd80/03192414582D

 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
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    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
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  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
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 18 20  1  0  0  0  0
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 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,210)
4025

>  <Formula> (1,210)
C16H15NO4

>  <MolWeight> (1,210)
285.2946

>  <Cat> (1,210)
S9395

>  <Name> (1,210)
N-Benzoyl-(2R,3S)-3-phenylisoserine

>  <Synonyms> (1,210)
taxol side chain

>  <Target> (1,210)
Others

>  <Form> (1,210)
free base

>  <CAS> (1,210)
132201-33-3

>  <URL> (1,210)
https://www.selleckchem.com/products/n-benzoyl-2r-3s-3-phenylisoserine.html

$$$$
S9397 Alliin.cdx
csChFnd80/03192414582D

 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> (1,211)
4026

>  <Formula> (1,211)
C6H11NO3S

>  <MolWeight> (1,211)
177.22144

>  <Cat> (1,211)
S9397

>  <Name> (1,211)
Alliin

>  <Synonyms> (1,211)
S-allyl cysteine sulfoxide, ACSO, 3-(Allylsulphinyl)-L-alanine

>  <Target> (1,211)
Others

>  <CAS> (1,211)
556-27-4

>  <URL> (1,211)
https://www.selleckchem.com/products/alliin.html

$$$$
S9405 Sesamoside.cdx
csChFnd80/03192414582D

 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
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    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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 11  6  1  0  0  0  0
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 23  2  1  6  0  0  0
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 18 26  1  1  0  0  0
  8 13  1  0  0  0  0
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  5  6  1  0  0  0  0
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  9 30  1  6  0  0  0
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 10 31  1  6  0  0  0
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M  END
>  <Mol_ID> (1,212)
4034

>  <Formula> (1,212)
C17H24O12

>  <MolWeight> (1,212)
420.36526

>  <Cat> (1,212)
S9405

>  <Name> (1,212)
Sesamoside

>  <Target> (1,212)
Immunology & Inflammation related

>  <Form> (1,212)
free base

>  <CAS> (1,212)
117479-87-5

>  <URL> (1,212)
https://www.selleckchem.com/products/sesamoside.html

$$$$
S9406 Sauchinone.cdx
csChFnd80/03192414582D

 29 34  0  0  0  0  0  0  0  0999 V2000
    8.3135    6.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5221    5.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2375    3.4814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0096    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,213)
4035

>  <Formula> (1,213)
C20H20O6

>  <MolWeight> (1,213)
356.3692

>  <Cat> (1,213)
S9406

>  <Name> (1,213)
Sauchinone

>  <Target> (1,213)
Immunology & Inflammation related

>  <CAS> (1,213)
177931-17-8

>  <URL> (1,213)
https://www.selleckchem.com/products/sauchinone.html

$$$$
S9409 Kavain.cdx
csChFnd80/03192414582D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8364    2.7961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,214)
4038

>  <Formula> (1,214)
C14H14O3

>  <MolWeight> (1,214)
230.25916

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S9409

>  <Name> (1,214)
Kavain

>  <Synonyms> (1,214)
(+)-Kavain

>  <Target> (1,214)
GABA Receptor

>  <Form> (1,214)
free base

>  <CAS> (1,214)
500-64-1

>  <URL> (1,214)
https://www.selleckchem.com/products/kavain.html

$$$$
S9412 Flavokawain B.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,215)
4041

>  <Formula> (1,215)
C17H16O4

>  <MolWeight> (1,215)
284.30654

>  <Cat> (1,215)
S9412

>  <Name> (1,215)
Flavokawain B

>  <Target> (1,215)
Others

>  <Form> (1,215)
free base

>  <CAS> (1,215)
1775-97-9

>  <URL> (1,215)
https://www.selleckchem.com/products/flavokawain-b.html

$$$$
S9420 Sinoacutine.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,216)
4047

>  <Formula> (1,216)
C19H21NO4

>  <MolWeight> (1,216)
327.37434

>  <Cat> (1,216)
S9420

>  <Name> (1,216)
Sinoacutine

>  <Synonyms> (1,216)
Salutaridine

>  <Target> (1,216)
Others

>  <Form> (1,216)
free base

>  <CAS> (1,216)
4090-18-0

>  <URL> (1,216)
https://www.selleckchem.com/products/sinoacutine.html

$$$$
S9421 Demethylnobiletin.cdx
csChFnd80/03192414582D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8400    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  3  2  0  0  0  0
 18  3  1  0  0  0  0
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 10  5  1  0  0  0  0
 14  5  2  0  0  0  0
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 11  7  1  0  0  0  0
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 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,217)
4048

>  <Formula> (1,217)
C20H20O8

>  <MolWeight> (1,217)
388.368

>  <Cat> (1,217)
S9421

>  <Name> (1,217)
Demethylnobiletin

>  <Synonyms> (1,217)
5-Demethylnobiletin

>  <Target> (1,217)
Leukotriene,Lipoxygenase

>  <Form> (1,217)
free base

>  <CAS> (1,217)
2174-59-6

>  <URL> (1,217)
https://www.selleckchem.com/products/demethylnobiletin.html

$$$$
S9422 Diosbulbin B.cdx
csChFnd80/03192414582D

 30 35  0  0  0  0  0  0  0  0999 V2000
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    0.9255    3.5227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,218)
4049

>  <Formula> (1,218)
C19H20O6

>  <MolWeight> (1,218)
344.3585

>  <Cat> (1,218)
S9422

>  <Name> (1,218)
Diosbulbin B

>  <Target> (1,218)
Others

>  <Form> (1,218)
free base

>  <CAS> (1,218)
20086-06-0

>  <URL> (1,218)
https://www.selleckchem.com/products/diosbulbin-b.html

$$$$
S9425 Trifolirhizin.cdx
csChFnd80/03192414582D

 34 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,219)
4052

>  <Formula> (1,219)
C22H22O10

>  <MolWeight> (1,219)
446.40408

>  <Cat> (1,219)
S9425

>  <Name> (1,219)
Trifolirhizin

>  <Target> (1,219)
Immunology & Inflammation related

>  <Form> (1,219)
free base

>  <CAS> (1,219)
6807-83-6

>  <URL> (1,219)
https://www.selleckchem.com/products/trifolirhizin.html

$$$$
S9427 Tabersonine.cdx
csChFnd80/03192414582D

 26 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,220)
4053

>  <Formula> (1,220)
C21H24N2O2

>  <MolWeight> (1,220)
336.42746

>  <Cat> (1,220)
S9427

>  <Name> (1,220)
Tabersonine

>  <Target> (1,220)
Immunology & Inflammation related

>  <Form> (1,220)
free base

>  <CAS> (1,220)
4429-63-4

>  <URL> (1,220)
https://www.selleckchem.com/products/tabersonine.html

$$$$
S9428 Brazilin.cdx
csChFnd80/03192414582D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.9739    2.5449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,221)
4054

>  <Formula> (1,221)
C16H14O5

>  <MolWeight> (1,221)
286.27936

>  <Cat> (1,221)
S9428

>  <Name> (1,221)
Brazilin

>  <Synonyms> (1,221)
Natural Red 24

>  <Target> (1,221)
Beta Amyloid

>  <Form> (1,221)
free base

>  <CAS> (1,221)
474-07-7

>  <URL> (1,221)
https://www.selleckchem.com/products/brazilin.html

$$$$
S9430 Tomatidine.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,222)
4056

>  <Formula> (1,222)
C27H46ClNO2

>  <MolWeight> (1,222)
452.11264

>  <Cat> (1,222)
S9430

>  <Name> (1,222)
Tomatidine Hydrochloride

>  <Target> (1,222)
Immunology & Inflammation related

>  <Form> (1,222)
Hydrochloride

>  <CAS> (1,222)
6192-62-7

>  <URL> (1,222)
https://www.selleckchem.com/products/tomatidine.html

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/03192414582D

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  9 15  2  0  0  0  0
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 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 16  1  0  0  0  0
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 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
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 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,223)
4057

>  <Formula> (1,223)
C22H24NO4+

>  <MolWeight> (1,223)
366.43026

>  <Cat> (1,223)
S9431

>  <Name> (1,223)
Dehydrocorydalin

>  <Target> (1,223)
Immunology & Inflammation related

>  <Form> (1,223)
free base

>  <CAS> (1,223)
30045-16-0

>  <URL> (1,223)
https://www.selleckchem.com/products/dehydrocorydalin.html

$$$$
S9434 8-Gingerol.cdx
csChFnd80/03192414582D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6508    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4284    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2009    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    6.3160    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
  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
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  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
 15 23  1  1  0  0  0
M  END
>  <Mol_ID> (1,224)
4059

>  <Formula> (1,224)
C19H30O4

>  <MolWeight> (1,224)
322.4391

>  <Cat> (1,224)
S9434

>  <Name> (1,224)
8-Gingerol

>  <Target> (1,224)
Others

>  <Form> (1,224)
free base

>  <CAS> (1,224)
23513-08-8

>  <URL> (1,224)
https://www.selleckchem.com/products/8-gingerol.html

$$$$
S9435 Secoxyloganin.cdx
csChFnd80/03192414582D

 28 29  0  0  0  0  0  0  0  0999 V2000
    7.2748    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4872    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6997    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  3  8  1  6  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
 25 26  1  0  0  0  0
 16 24  1  0  0  0  0
 16 15  1  1  0  0  0
  1 15  1  1  0  0  0
 27 28  2  0  0  0  0
  2 27  1  6  0  0  0
M  END
>  <Mol_ID> (1,225)
4060

>  <Formula> (1,225)
C17H24O11

>  <MolWeight> (1,225)
404.36586

>  <Cat> (1,225)
S9435

>  <Name> (1,225)
Secoxyloganin

>  <Target> (1,225)
Others

>  <Form> (1,225)
free base

>  <CAS> (1,225)
58822-47-2

>  <URL> (1,225)
https://www.selleckchem.com/products/secoxyloganin.html

$$$$
S9436 Pinoresinol dimethyl ether.cdx
csChFnd80/03192414582D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.3322    2.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2008    4.1897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5705    4.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2696    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7180    5.8715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5016    5.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4393    6.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9268    6.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9281    7.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1417    8.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3546    7.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3530    6.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397    5.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0010    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5634    8.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7716    7.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7702    6.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9360    4.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    3.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  6  1  0  0  0  0
  2  9  1  6  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
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  6 15  1  6  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
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 20 19  2  0  0  0  0
 15 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
  3 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,226)
4061

>  <Formula> (1,226)
C22H26O6

>  <MolWeight> (1,226)
386.43824

>  <Cat> (1,226)
S9436

>  <Name> (1,226)
Pinoresinol dimethyl ether

>  <Target> (1,226)
PDE

>  <Form> (1,226)
free base

>  <CAS> (1,226)
29106-36-3

>  <URL> (1,226)
https://www.selleckchem.com/products/pinoresinol-dimethyl-ether.html

$$$$
S9437 Echinatin.cdx
csChFnd80/03192414582D

 20 21  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    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 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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    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
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  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  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
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M  END
>  <Mol_ID> (1,227)
4062

>  <Formula> (1,227)
C16H14O4

>  <MolWeight> (1,227)
270.27996

>  <Cat> (1,227)
S9437

>  <Name> (1,227)
Echinatin

>  <Target> (1,227)
Immunology & Inflammation related

>  <Form> (1,227)
free base

>  <CAS> (1,227)
34221-41-5

>  <URL> (1,227)
https://www.selleckchem.com/products/echinatin.html

$$$$
S9438 Isosakuranetin.cdx
csChFnd80/03192414582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 12  1  0  0  0  0
 11 13  1  6  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,228)
4063

>  <Formula> (1,228)
C16H14O5

>  <MolWeight> (1,228)
286.27936

>  <Cat> (1,228)
S9438

>  <Name> (1,228)
Isosakuranetin

>  <Synonyms> (1,228)
4'-Methylnaringenin

>  <Target> (1,228)
Others

>  <Form> (1,228)
free base

>  <CAS> (1,228)
480-43-3

>  <URL> (1,228)
https://www.selleckchem.com/products/isosakuranetin.html

$$$$
S9439 Kaurenoic acid.cdx
csChFnd80/03192414582D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.5384    5.2198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7472    4.5308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3221    4.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5384    6.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635    5.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    3.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635    3.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    3.1179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1056    5.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144    5.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    7.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635    6.6248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5384    2.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1607    5.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    2.4251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8892    4.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5157    6.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    3.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    1.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    3.8198    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  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
 12  5  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  8 23  1  1  0  0  0
  1 24  1  1  0  0  0
M  END
>  <Mol_ID> (1,229)
4064

>  <Formula> (1,229)
C20H30O2

>  <MolWeight> (1,229)
302.451

>  <Cat> (1,229)
S9439

>  <Name> (1,229)
Kaurenoic acid

>  <Synonyms> (1,229)
kaurenoate, kaur-16-en-18-oic acid

>  <Target> (1,229)
Immunology & Inflammation related

>  <CAS> (1,229)
6730-83-2

>  <URL> (1,229)
https://www.selleckchem.com/products/kaurenoic-acid.html

$$$$
S9440 Naringenin chalcone.cdx
csChFnd80/03192414582D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    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
  1  4  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
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
  1  5  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,230)
4065

>  <Formula> (1,230)
C15H12O5

>  <MolWeight> (1,230)
272.25278

>  <Cat> (1,230)
S9440

>  <Name> (1,230)
Naringenin chalcone

>  <Synonyms> (1,230)
Chalconaringenin, Isosalipurpol, trans-2'4'6'4-tetrahydroxychalcone

>  <Target> (1,230)
Immunology & Inflammation related

>  <Form> (1,230)
free base

>  <CAS> (1,230)
73692-50-9

>  <URL> (1,230)
https://www.selleckchem.com/products/naringenin-chalcone.html

$$$$
S9442 Bergaptol.cdx
csChFnd80/03192414582D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.5900    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    2.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    4.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0161    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    2.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    0.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2127    0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2163    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  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,231)
4067

>  <Formula> (1,231)
C11H6O4

>  <MolWeight> (1,231)
202.16294

>  <Cat> (1,231)
S9442

>  <Name> (1,231)
Bergaptol

>  <Synonyms> (1,231)
5-Hydroxypsoralen, 5-Hydroxyfuranocoumarin

>  <Target> (1,231)
P450 (e.g. CYP17)

>  <Form> (1,231)
free base

>  <CAS> (1,231)
486-60-2

>  <URL> (1,231)
https://www.selleckchem.com/products/bergaptol.html

$$$$
S9446 Dihydrokavain.cdx
csChFnd80/03192414582D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6455    2.7956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6455    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    2.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    4.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    2.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    6.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    7.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3015    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5141    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7286    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7179    0.6926    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
  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
  9 12  1  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
M  END
>  <Mol_ID> (1,232)
4070

>  <Formula> (1,232)
C14H16O3

>  <MolWeight> (1,232)
232.27504

>  <Cat> (1,232)
S9446

>  <Name> (1,232)
Dihydrokavain

>  <Synonyms> (1,232)
Marindinin

>  <Target> (1,232)
Sodium Channel

>  <Form> (1,232)
free base

>  <CAS> (1,232)
587-63-3

>  <URL> (1,232)
https://www.selleckchem.com/products/dihydrokavain.html

$$$$
S9000 7,8-Dihydroxy-4-methylcoumarin.cdx
csChFnd80/03192414582D

 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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 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
    4.8497    5.6000    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
    1.2124    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
    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  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  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> (1,233)
4072

>  <Formula> (1,233)
C10H8O4

>  <MolWeight> (1,233)
192.16812

>  <Cat> (1,233)
S9000

>  <Name> (1,233)
7,8-Dihydroxy-4-methylcoumarin

>  <Synonyms> (1,233)
DHMC

>  <Target> (1,233)
Others

>  <Form> (1,233)
free base

>  <CAS> (1,233)
2107-77-9

>  <URL> (1,233)
https://www.selleckchem.com/products/7-8-dihydroxy-4-methylcoumarin.html

$$$$

csChFnd80/03192414582D

 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
    6.0571    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2695    4.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    2.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6944    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    2.1130    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
  7 10  1  0  0  0  0
  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> (1,234)
4075

>  <Formula> (1,234)
C11H12O3

>  <MolWeight> (1,234)
192.21118

>  <Cat> (1,234)
S5834

>  <Name> (1,234)
p-Coumaric acid ethyl ester

>  <Synonyms> (1,234)
N/A

>  <Target> (1,234)
Immunology & Inflammation related

>  <Form> (1,234)
ethyl ester

>  <CAS> (1,234)
7362-39-2

>  <URL> (1,234)
http://www.selleckchem.com/products/p-coumaric-acid-ethyl-ester.html

$$$$

csChFnd80/03192414582D

 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
    7.2746    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
    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
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,235)
4076

>  <Formula> (1,235)
C9H12O2

>  <MolWeight> (1,235)
152.19038

>  <Cat> (1,235)
S5835

>  <Name> (1,235)
3-(4-Hydroxyphenyl)-1-propanol

>  <Synonyms> (1,235)
N/A

>  <Target> (1,235)
Others

>  <Form> (1,235)
Free Base

>  <CAS> (1,235)
10210-17-0

>  <URL> (1,235)
http://www.selleckchem.com/products/3-4-hydroxyphenyl-1-propanol.html

$$$$

csChFnd80/03192414582D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6378    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    5.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572    3.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    6.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    6.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861    4.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    5.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    3.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    7.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,236)
4077

>  <Formula> (1,236)
C10H14N4O2

>  <MolWeight> (1,236)
222.24376

>  <Cat> (1,236)
S5836

>  <Name> (1,236)
IBMX

>  <Synonyms> (1,236)
Isobutylmethylxanthine, 1-Methyl-3-Isobutylxanthine

>  <Target> (1,236)
PDE

>  <Form> (1,236)
Free Base

>  <CAS> (1,236)
28822-58-4

>  <URL> (1,236)
http://www.selleckchem.com/products/ibmx.html

$$$$

csChFnd80/03192414582D

 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
    6.0552    2.1007    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676    1.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    4.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    4.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    2.1004    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
    1.2128    2.1019    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8021    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  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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,237)
4078

>  <Formula> (1,237)
C9H12N2O4S

>  <MolWeight> (1,237)
244.26758

>  <Cat> (1,237)
S5837

>  <Name> (1,237)
BRL-50481

>  <Synonyms> (1,237)
N/A

>  <Target> (1,237)
PDE

>  <Form> (1,237)
Free Base

>  <CAS> (1,237)
433695-36-4

>  <URL> (1,237)
http://www.selleckchem.com/products/brl-50481.html

$$$$

csChFnd80/03192414582D

 14 13  0  0  0  0  0  0  0  0999 V2000
    8.4868    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.7999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
 11  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  2  0  0  0  0
  7 10  1  0  0  0  0
  4 14  1  1  0  0  0
M  END
>  <Mol_ID> (1,238)
4079

>  <Formula> (1,238)
C8H18N4O2

>  <MolWeight> (1,238)
202.25412

>  <Cat> (1,238)
S5838

>  <Name> (1,238)
SDMA

>  <Synonyms> (1,238)
symmetric dimethylarginine

>  <Target> (1,238)
Others

>  <Form> (1,238)
Free Base

>  <CAS> (1,238)
30344-00-4

>  <URL> (1,238)
http://www.selleckchem.com/products/sdma.html

$$$$

csChFnd80/03192414582D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4285    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    0.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    1.4310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    1.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    3.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,239)
4080

>  <Formula> (1,239)
C10H12N2O3

>  <MolWeight> (1,239)
208.21388

>  <Cat> (1,239)
S5839

>  <Name> (1,239)
L-Kynurenine

>  <Synonyms> (1,239)
(S)-Kynurenine

>  <Target> (1,239)
AhR

>  <Form> (1,239)
Free Base

>  <CAS> (1,239)
2922-83-0

>  <URL> (1,239)
http://www.selleckchem.com/products/l-kynurenine.html

$$$$

csChFnd80/03192414582D

 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> (1,240)
4081

>  <Formula> (1,240)
C4H11Cl2N2O2P

>  <MolWeight> (1,240)
221.022101

>  <Cat> (1,240)
S5840

>  <Name> (1,240)
Palifosfamide

>  <Synonyms> (1,240)
ZIO-201, Isophosphamide mustard

>  <Target> (1,240)
DNA alkylator

>  <Form> (1,240)
Free Base

>  <CAS> (1,240)
31645-39-3

>  <URL> (1,240)
http://www.selleckchem.com/products/palifosfamide.html

$$$$

csChFnd80/03192414582D

 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> (1,241)
4082

>  <Formula> (1,241)
C11H14ClNO3

>  <MolWeight> (1,241)
243.68676

>  <Cat> (1,241)
S5841

>  <Name> (1,241)
DKM 2-93

>  <Synonyms> (1,241)
N/A

>  <Target> (1,241)
E1 Activating

>  <Form> (1,241)
Free Base

>  <CAS> (1,241)
65836-72-8

>  <URL> (1,241)
http://www.selleckchem.com/products/dkm2-93.html

$$$$

csChFnd80/03192414582D

 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> (1,242)
4085

>  <Formula> (1,242)
C15H12O

>  <MolWeight> (1,242)
208.25518

>  <Cat> (1,242)
S5845

>  <Name> (1,242)
Chalcone

>  <Synonyms> (1,242)
benzylideneacetophenone, phenyl styryl ketone, benzalacetophenone, ¦Â-phenylacrylophenone

>  <Target> (1,242)
Fungal

>  <Form> (1,242)
Free Base

>  <CAS> (1,242)
94-41-7

>  <URL> (1,242)
http://www.selleckchem.com/products/chalcone.html

$$$$

csChFnd80/03192414582D

 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> (1,243)
4087

>  <Formula> (1,243)
C16H14O2

>  <MolWeight> (1,243)
238.28116

>  <Cat> (1,243)
S5851

>  <Name> (1,243)
4'-Methoxychalcone

>  <Synonyms> (1,243)
N/A

>  <Target> (1,243)
PPAR,TNF-alpha

>  <Form> (1,243)
Free Base

>  <CAS> (1,243)
959-23-9

>  <URL> (1,243)
http://www.selleckchem.com/products/4-methoxychalcone.html

$$$$

csChFnd80/03192414582D

 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> (1,244)
4088

>  <Formula> (1,244)
C16H14O3

>  <MolWeight> (1,244)
254.28056

>  <Cat> (1,244)
S5853

>  <Name> (1,244)
2'-Hydroxy-2-methoxychalcone

>  <Synonyms> (1,244)
N/A

>  <Target> (1,244)
Others

>  <Form> (1,244)
Free Base

>  <CAS> (1,244)
42220-77-9

>  <URL> (1,244)
http://www.selleckchem.com/products/2-hydroxy-2-methoxychalcone.html

$$$$

csChFnd80/03192414582D

 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> (1,245)
4104

>  <Formula> (1,245)
C16H15N3O3

>  <MolWeight> (1,245)
297.3086

>  <Cat> (1,245)
S5903

>  <Name> (1,245)
JANEX-1

>  <Synonyms> (1,245)
WHI-P131

>  <Target> (1,245)
JAK

>  <Form> (1,245)
Free Base

>  <CAS> (1,245)
202475-60-3

>  <URL> (1,245)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/03192414582D

 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
    2.4641    0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,246)
4105

>  <Formula> (1,246)
C16H13Br2N3O3

>  <MolWeight> (1,246)
455.10072

>  <Cat> (1,246)
S5904

>  <Name> (1,246)
WHI-P97

>  <Synonyms> (1,246)
N/A

>  <Target> (1,246)
JAK

>  <Form> (1,246)
Free Base

>  <CAS> (1,246)
211555-05-4

>  <URL> (1,246)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/03192414582D

 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> (1,247)
4106

>  <Formula> (1,247)
C8H16N2O4

>  <MolWeight> (1,247)
204.22364

>  <Cat> (1,247)
S5905

>  <Name> (1,247)
Suberohydroxamic acid

>  <Synonyms> (1,247)
suberic bishydroxamic acid

>  <Target> (1,247)
HDAC

>  <Form> (1,247)
Free Base

>  <CAS> (1,247)
38937-66-5

>  <URL> (1,247)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,248)
4107

>  <Formula> (1,248)
C7H5NO4

>  <MolWeight> (1,248)
167.1189

>  <Cat> (1,248)
S5906

>  <Name> (1,248)
2,4-Pyridinedicarboxylic acid

>  <Synonyms> (1,248)
Lutidinic Acid, 2,4-Dicarboxypyridine, 2,4-PDCA

>  <Target> (1,248)
Others

>  <Form> (1,248)
Free Base

>  <CAS> (1,248)
499-80-9

>  <URL> (1,248)
http://www.selleckchem.com/products/pyridinedicarboxylic-acid.html

$$$$

csChFnd80/03192414582D

 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
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    7.8148    3.6624    0.0000 C   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
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  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
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 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,249)
4108

>  <Formula> (1,249)
C10H15N3O4

>  <MolWeight> (1,249)
241.2438

>  <Cat> (1,249)
S5907

>  <Name> (1,249)
5-Methyl-2'-deoxycytidine

>  <Synonyms> (1,249)
5-Methyldeoxycytidine, 5MedCyd

>  <Target> (1,249)
Others

>  <Form> (1,249)
Free Base

>  <CAS> (1,249)
838-07-3

>  <URL> (1,249)
http://www.selleckchem.com/products/5-methyl-2-deoxycytidine.html

$$$$

csChFnd80/03192414582D

 26 29  0  0  0  0  0  0  0  0999 V2000
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 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> (1,250)
4112

>  <Formula> (1,250)
C21H16N2O2S

>  <MolWeight> (1,250)
360.42894

>  <Cat> (1,250)
S5913

>  <Name> (1,250)
Cambinol

>  <Synonyms> (1,250)
N/A

>  <Target> (1,250)
Phospholipase (e.g. PLA)

>  <Form> (1,250)
Free Base

>  <CAS> (1,250)
14513-15-6

>  <URL> (1,250)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/03192414582D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 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
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 17 20  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,251)
4113

>  <Formula> (1,251)
C19H21BrN2O3S

>  <MolWeight> (1,251)
437.35064

>  <Cat> (1,251)
S5914

>  <Name> (1,251)
AK 7

>  <Synonyms> (1,251)
N/A

>  <Target> (1,251)
Sirtuin

>  <Form> (1,251)
Free Base

>  <CAS> (1,251)
420831-40-9

>  <URL> (1,251)
http://www.selleckchem.com/products/ak-7.html

$$$$

csChFnd80/03192414582D

 18 20  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> (1,252)
4114

>  <Formula> (1,252)
C15H12N2O

>  <MolWeight> (1,252)
236.26858

>  <Cat> (1,252)
S5915

>  <Name> (1,252)
OAC2

>  <Synonyms> (1,252)
N/A

>  <Target> (1,252)
OCT

>  <Form> (1,252)
Free Base

>  <CAS> (1,252)
6019-39-2

>  <URL> (1,252)
http://www.selleckchem.com/products/oac2.html

$$$$

csChFnd80/03192414582D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
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M  END
>  <Mol_ID> (1,253)
4115

>  <Formula> (1,253)
C22H26N4O3

>  <MolWeight> (1,253)
394.46684

>  <Cat> (1,253)
S5916

>  <Name> (1,253)
GSK 5959

>  <Synonyms> (1,253)
N/A

>  <Target> (1,253)
Epigenetic Reader Domain

>  <Form> (1,253)
Free Base

>  <CAS> (1,253)
901245-65-6

>  <URL> (1,253)
http://www.selleckchem.com/products/gsk-5959.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,254)
4116

>  <Formula> (1,254)
C22H23N5O2

>  <MolWeight> (1,254)
389.45032

>  <Cat> (1,254)
S5917

>  <Name> (1,254)
Solcitinib

>  <Synonyms> (1,254)
GLPG0778, GSK2586184

>  <Target> (1,254)
JAK

>  <Form> (1,254)
Free Base

>  <CAS> (1,254)
1206163-45-2

>  <URL> (1,254)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,255)
4117

>  <Formula> (1,255)
C22H15FN4O2S

>  <MolWeight> (1,255)
418.4435032

>  <Cat> (1,255)
S5918

>  <Name> (1,255)
CAY10602

>  <Synonyms> (1,255)
N/A

>  <Target> (1,255)
Sirtuin

>  <Form> (1,255)
Free Base

>  <CAS> (1,255)
374922-43-7

>  <URL> (1,255)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/03192414582D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,256)
4118

>  <Formula> (1,256)
C18H22ClN5S

>  <MolWeight> (1,256)
375.91878

>  <Cat> (1,256)
S5919

>  <Name> (1,256)
KHS101 hydrochloride

>  <Synonyms> (1,256)
N/A

>  <Target> (1,256)
Microtubule Associated,TACC3

>  <Form> (1,256)
hydrochloride

>  <CAS> (1,256)
1784282-12-7

>  <URL> (1,256)
http://www.selleckchem.com/products/khs101-hydrochloride.html

$$$$

csChFnd80/03192414582D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,257)
4119

>  <Formula> (1,257)
C24H24N2O3

>  <MolWeight> (1,257)
388.45896

>  <Cat> (1,257)
S5920

>  <Name> (1,257)
CA-5f

>  <Synonyms> (1,257)
N/A

>  <Target> (1,257)
Autophagy

>  <Form> (1,257)
Free Base

>  <CAS> (1,257)
1370032-19-1

>  <URL> (1,257)
http://www.selleckchem.com/products/ca-5f.html

$$$$

csChFnd80/03192414582D

 16 16  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,258)
4125

>  <Formula> (1,258)
C15H22O

>  <MolWeight> (1,258)
218.33458

>  <Cat> (1,258)
S5928

>  <Name> (1,258)
Zerumbone

>  <Synonyms> (1,258)
N/A

>  <Target> (1,258)
Others

>  <Form> (1,258)
Free Base

>  <CAS> (1,258)
471-05-6

>  <URL> (1,258)
http://www.selleckchem.com/products/zerumbone.html

$$$$

csChFnd80/03192414582D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
  3 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,259)
4126

>  <Formula> (1,259)
C13H22O4

>  <MolWeight> (1,259)
242.31138

>  <Cat> (1,259)
S5929

>  <Name> (1,259)
4-Octyl Itaconate

>  <Synonyms> (1,259)
N/A

>  <Target> (1,259)
Nrf2

>  <Form> (1,259)
Free Base

>  <CAS> (1,259)
3133-16-2

>  <URL> (1,259)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/03192414582D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8180    3.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    2.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2116    3.2949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4082    4.6833    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6058    2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8487    3.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180    4.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    3.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058    1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2786    3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8487    5.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4082    6.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7862    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2683    2.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  8  1  2  0  0  0  0
  3  2  1  1  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
 14  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
  7 19  1  1  0  0  0
 17  9  2  0  0  0  0
 16 10  1  0  0  0  0
 14 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 16  2  0  0  0  0
 18 15  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,260)
4127

>  <Formula> (1,260)
C14H18Cl2N2O

>  <MolWeight> (1,260)
301.21152

>  <Cat> (1,260)
S5930

>  <Name> (1,260)
PNU 282987 HCl

>  <Synonyms> (1,260)
N/A

>  <Target> (1,260)
AChR

>  <Form> (1,260)
Free Base

>  <CAS> (1,260)
123464-89-1

>  <URL> (1,260)
https://www.selleckchem.com/products/pnu-282987-hcl.html

$$$$

csChFnd80/03192414582D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4385    4.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    4.2170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    4.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    6.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    8.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    6.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    0.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    8.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    0.6986    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  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
  8 13  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
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,261)
4128

>  <Formula> (1,261)
C18H15NO4

>  <MolWeight> (1,261)
309.316

>  <Cat> (1,261)
S5931

>  <Name> (1,261)
BQCA

>  <Synonyms> (1,261)
benzylquinolone carboxylic acid

>  <Target> (1,261)
AChR

>  <Form> (1,261)
Free Base

>  <CAS> (1,261)
338747-41-4

>  <URL> (1,261)
http://www.selleckchem.com/products/bqca.html

$$$$

csChFnd80/03192414582D

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.9089    1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3426    2.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401    0.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    1.6465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051    1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    3.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828    3.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    2.9277    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4286    2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    4.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    5.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673    6.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  8 17  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,262)
4129

>  <Formula> (1,262)
C13H15N3O2S

>  <MolWeight> (1,262)
277.3421

>  <Cat> (1,262)
S5933

>  <Name> (1,262)
K 858

>  <Synonyms> (1,262)
N/A

>  <Target> (1,262)
Kinesin

>  <Form> (1,262)
Free Base

>  <CAS> (1,262)
72926-24-0

>  <URL> (1,262)
http://www.selleckchem.com/products/k858.html

$$$$

csChFnd80/03192414582D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1004    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6371    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    3.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
M  END
>  <Mol_ID> (1,263)
4132

>  <Formula> (1,263)
C4H8O3

>  <MolWeight> (1,263)
104.10452

>  <Cat> (1,263)
S6119

>  <Name> (1,263)
2-Hydroxybutyric acid

>  <Synonyms> (1,263)
¦Á-hydroxybutyrate

>  <Target> (1,263)
Others

>  <Form> (1,263)
Free Base

>  <CAS> (1,263)
600-15-7

>  <URL> (1,263)
http://www.selleckchem.com/products/2-hydroxybutyric-acid.html

$$$$

csChFnd80/03192414582D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3982    2.8093    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6194    2.1246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1988    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    2.8246    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
    3.6150    4.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    4.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    4.2294    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
    3.6150    6.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8013    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,264)
4133

>  <Formula> (1,264)
C13H25NO

>  <MolWeight> (1,264)
211.3437

>  <Cat> (1,264)
S6122

>  <Name> (1,264)
Cyclohexanecarboxamide

>  <Synonyms> (1,264)
Ethyl menthane carboxamide, WS3, N-Ethyl-5-methyl-2-(1-methylethyl)-cyclohexanecarboxamide, Hexahydrobenzamide

>  <Target> (1,264)
TRP Channel

>  <Form> (1,264)
Free Base

>  <CAS> (1,264)
39711-79-0

>  <URL> (1,264)
https://www.selleckchem.com/products/cyclohexanecarboxamide.html

$$$$

csChFnd80/03192414582D

 25 28  0  0  0  0  0  0  0  0999 V2000
   10.7472    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7472    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9596    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9596    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5348    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3845    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    5.0652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    5.4555    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
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1221186-53-3

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>  <Formula> (1,266)
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>  <Target> (1,266)
Epigenetic Reader Domain

>  <Form> (1,266)
Free Base

>  <CAS> (1,266)
18228-17-6

>  <URL> (1,266)
http://www.selleckchem.com/products/kg-501-2-naphthol-as-e-phosphate.html

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1196541-47-5

>  <URL> (1,267)
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2088113-98-6

>  <URL> (1,268)
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>  <Form> (1,269)
Free Base

>  <CAS> (1,269)
1362850-20-1

>  <URL> (1,269)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/03192414582D

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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  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  4 17  2  0  0  0  0
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  1 20  1  1  0  0  0
 19 21  2  0  0  0  0
 15 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,270)
4142

>  <Formula> (1,270)
C16H15FN4O

>  <MolWeight> (1,270)
298.3149032

>  <Cat> (1,270)
S8592

>  <Name> (1,270)
Pamiparib (BGB-290)

>  <Synonyms> (1,270)
N/A

>  <Target> (1,270)
PARP

>  <Form> (1,270)
Free Base

>  <CAS> (1,270)
1446261-44-4

>  <URL> (1,270)
http://www.selleckchem.com/products/bgb-290.html

$$$$

csChFnd80/03192414582D

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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
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 15 11  1  0  0  0  0
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  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,271)
4144

>  <Formula> (1,271)
C13H12ClN3O2

>  <MolWeight> (1,271)
277.70628

>  <Cat> (1,271)
S8641

>  <Name> (1,271)
Necrostatin 2 racemate (Nec-1s)

>  <Synonyms> (1,271)
7-Cl-O-Nec1, Necrostatin-1 stable, Necrostatin 1S

>  <Target> (1,271)
RIP kinase

>  <Form> (1,271)
racemate

>  <CAS> (1,271)
852391-15-2

>  <URL> (1,271)
http://www.selleckchem.com/products/nec-1s-7-cl-o-nec1.html

$$$$

csChFnd80/03192414582D

 35 39  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
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  9 30  1  0  0  0  0
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M  END
>  <Mol_ID> (1,272)
4146

>  <Formula> (1,272)
C24H23FN8O2

>  <MolWeight> (1,272)
474.4902232

>  <Cat> (1,272)
S8679

>  <Name> (1,272)
BTK inhibitor 1 (Compound 27)

>  <Synonyms> (1,272)
N/A

>  <Target> (1,272)
BTK

>  <Form> (1,272)
Free Base

>  <CAS> (1,272)
2230724-66-8

>  <URL> (1,272)
http://www.selleckchem.com/products/btk-inhibitor-1-compound27.html

$$$$

csChFnd80/03192414582D

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 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,273)
4148

>  <Formula> (1,273)
C14H11ClN4S2

>  <MolWeight> (1,273)
334.84694

>  <Cat> (1,273)
S8700

>  <Name> (1,273)
TP0427736 HCl

>  <Synonyms> (1,273)
N/A

>  <Target> (1,273)
TGF-beta/Smad

>  <Form> (1,273)
hydrochloride

>  <CAS> (1,273)
864374-00-5

>  <URL> (1,273)
http://www.selleckchem.com/products/tp0427736-hcl.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (1,279)
4155

>  <Formula> (1,279)
C26H26FN7O2

>  <MolWeight> (1,279)
487.5287432

>  <Cat> (1,279)
S8741

>  <Name> (1,279)
Avitinib (AC0010)

>  <Synonyms> (1,279)
Abivertinib

>  <Target> (1,279)
BTK,EGFR

>  <Form> (1,279)
Free Base

>  <CAS> (1,279)
1557267-42-1

>  <URL> (1,279)
http://www.selleckchem.com/products/avitinib-ac0010.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,280)
4159

>  <Formula> (1,280)
C17H22N4O3S2

>  <MolWeight> (1,280)
394.51158

>  <Cat> (1,280)
S8750

>  <Name> (1,280)
NGI-1 (ML414)

>  <Synonyms> (1,280)
N/A

>  <Target> (1,280)
Antiviral

>  <Form> (1,280)
Free Base

>  <CAS> (1,280)
790702-57-7

>  <URL> (1,280)
http://www.selleckchem.com/products/ngi-1ml414.html

$$$$

csChFnd80/03192414582D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,281)
4160

>  <Formula> (1,281)
C21H25F3N6O2

>  <MolWeight> (1,281)
450.4574096

>  <Cat> (1,281)
S8752

>  <Name> (1,281)
leniolisib (CDZ 173)

>  <Synonyms> (1,281)
N/A

>  <Target> (1,281)
PI3K

>  <Form> (1,281)
Free Base

>  <CAS> (1,281)
1354690-24-6

>  <URL> (1,281)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (1,282)
4161

>  <Formula> (1,282)
C19H15N3O6S

>  <MolWeight> (1,282)
413.4039

>  <Cat> (1,282)
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>  <Name> (1,282)
Alofanib (RPT835)

>  <Synonyms> (1,282)
N/A

>  <Target> (1,282)
FGFR

>  <Form> (1,282)
Free Base

>  <CAS> (1,282)
1612888-66-0

>  <URL> (1,282)
http://www.selleckchem.com/products/alofanib-rpt835.html

$$$$

csChFnd80/03192414582D

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Free Base

>  <CAS> (1,283)
2375193-43-2

>  <URL> (1,283)
http://www.selleckchem.com/products/xrk3f2.html

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csChFnd80/03192414582D

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N/A

>  <Target> (1,284)
Epigenetic Reader Domain

>  <Form> (1,284)
Free Base

>  <CAS> (1,284)
2229039-45-4

>  <URL> (1,284)
http://www.selleckchem.com/products/zl0420.html

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csChFnd80/03192414582D

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>  <Formula> (1,285)
C19H15ClN2O4S2

>  <MolWeight> (1,285)
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>  <Cat> (1,285)
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>  <Synonyms> (1,285)
N/A

>  <Target> (1,285)
PPAR

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Free Base

>  <CAS> (1,285)
927961-18-0

>  <URL> (1,285)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

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csChFnd80/03192414582D

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4169

>  <Formula> (1,286)
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>  <MolWeight> (1,286)
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S8771

>  <Name> (1,286)
IDF-11774

>  <Synonyms> (1,286)
N/A

>  <Target> (1,286)
HIF

>  <Form> (1,286)
Free Base

>  <CAS> (1,286)
1429054-28-3

>  <URL> (1,286)
http://www.selleckchem.com/products/idf-11774.html

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csChFnd80/03192414582D

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30950-27-7

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S9020 Dihydrotanshinone I.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,288)
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C18H14O3

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S9020

>  <Name> (1,288)
Dihydrotanshinone I

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15,16-dihydrotanshinone I

>  <Target> (1,288)
Others

>  <Form> (1,288)
free base

>  <CAS> (1,288)
87205-99-0

>  <URL> (1,288)
https://www.selleckchem.com/products/dihydrotanshinone-i.html

$$$$
S9026 Hastatoside.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,289)
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>  <Formula> (1,289)
C17H24O11

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404.36586

>  <Cat> (1,289)
S9026

>  <Name> (1,289)
Hastatoside

>  <Target> (1,289)
Others

>  <Form> (1,289)
free base

>  <CAS> (1,289)
50816-24-5

>  <URL> (1,289)
https://www.selleckchem.com/products/hastatoside.html

$$$$
S9039 Albiflorin.cdx
csChFnd80/03192414582D

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4184

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C23H28O11

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480.46182

>  <Cat> (1,290)
S9039

>  <Name> (1,290)
Albiflorin

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OA10410

>  <Target> (1,290)
5-HT Receptor

>  <Form> (1,290)
free base

>  <CAS> (1,290)
39011-90-0

>  <URL> (1,290)
https://www.selleckchem.com/products/albiflorin.html

$$$$
S9043 6-Shogaol.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,291)
4185

>  <Formula> (1,291)
C17H24O3

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>  <Cat> (1,291)
S9043

>  <Name> (1,291)
6-Shogaol

>  <Synonyms> (1,291)
FS42771

>  <Target> (1,291)
Immunology & Inflammation related

>  <Form> (1,291)
free base

>  <CAS> (1,291)
555-66-8

>  <URL> (1,291)
https://www.selleckchem.com/products/6-shogaol.html

$$$$
S9045 Triptophenolide.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,292)
4186

>  <Formula> (1,292)
C20H24O3

>  <MolWeight> (1,292)
312.40276

>  <Cat> (1,292)
S9045

>  <Name> (1,292)
Triptophenolide

>  <Synonyms> (1,292)
Hypolide

>  <Target> (1,292)
Androgen Receptor

>  <Form> (1,292)
free base

>  <CAS> (1,292)
74285-86-2

>  <URL> (1,292)
https://www.selleckchem.com/products/triptophenolide.html

$$$$
S9051 Asperulosid.cdx
csChFnd80/03192414582D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.3074    6.2197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5144    6.9266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1113    6.9266    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2208    4.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8410    6.5134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8826    6.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1113    8.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6942    5.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6565    7.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3074    9.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2040    7.4158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2003    6.1437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  1 30  1  6  0  0  0
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  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 32  1  6  0  0  0
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  6 13  2  0  0  0  0
 14  7  1  1  0  0  0
  8 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
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 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
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 18 22  1  6  0  0  0
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 21 27  1  1  0  0  0
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 25 28  1  6  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,293)
4190

>  <Formula> (1,293)
C18H22O11

>  <MolWeight> (1,293)
414.36068

>  <Cat> (1,293)
S9051

>  <Name> (1,293)
Asperuloside

>  <Synonyms> (1,293)
OA35386

>  <Target> (1,293)
Immunology & Inflammation related

>  <Form> (1,293)
free base

>  <CAS> (1,293)
14259-45-1

>  <URL> (1,293)
https://www.selleckchem.com/products/asperulosid.html

$$$$
S9056 Tuberostemonine.cdx
csChFnd80/03192414582D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2305    7.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    5.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    7.1787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6472    5.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4356    5.0916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4247    3.7063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8482    5.0804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2527    3.6452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2717    5.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    2.9946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8292    3.6780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1341    2.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392    1.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586    0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572    0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    8.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373    8.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    6.4858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2045    3.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    2.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9904    1.2767    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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  5  6  1  0  0  0  0
  6 21  1  1  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  6  0  0  0
  7 11  1  0  0  0  0
 12  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 33  1  6  0  0  0
 10 22  1  1  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 30 26  1  0  0  0  0
 26 34  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,294)
4195

>  <Formula> (1,294)
C22H33NO4

>  <MolWeight> (1,294)
375.50172

>  <Cat> (1,294)
S9056

>  <Name> (1,294)
Tuberostemonine

>  <Synonyms> (1,294)
FT73792

>  <Target> (1,294)
Others

>  <Form> (1,294)
free base

>  <CAS> (1,294)
6879-01-2

>  <URL> (1,294)
https://www.selleckchem.com/products/tuberostemonine.html

$$$$
S9057 Sinigrin.cdx
csChFnd80/03192414582D

 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
    3.6376    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    2.1132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0494    4.2228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    3.4771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0688    1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2188    4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
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  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  6  9  1  0  0  0  0
  8 12  2  0  0  0  0
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 10 15  1  0  0  0  0
 12 16  1  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
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,295)
4196

>  <Formula> (1,295)
C10H16KNO9S2

>  <MolWeight> (1,295)
397.46364

>  <Cat> (1,295)
S9057

>  <Name> (1,295)
Sinigrin

>  <Synonyms> (1,295)
Allylglucosinolate, 2-Propenylglucosinolate

>  <Target> (1,295)
Fungal,Immunology & Inflammation related

>  <Form> (1,295)
free base

>  <CAS> (1,295)
3952-98-5

>  <URL> (1,295)
https://www.selleckchem.com/products/sinigrin.html

$$$$
S9062 4-Hydroxyisoleucine.cdx
csChFnd80/03192414582D

 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
    3.6373    1.4000    0.0000 C   0  0  1  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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,296)
4201

>  <Formula> (1,296)
C6H13NO3

>  <MolWeight> (1,296)
147.17232

>  <Cat> (1,296)
S9062

>  <Name> (1,296)
4-Hydroxyisoleucine

>  <Synonyms> (1,296)
(2S, 3R)-2-Amino-4-hydroxy-3-methylpentanoic acid

>  <Target> (1,296)
Others

>  <Form> (1,296)
free base

>  <CAS> (1,296)
781658-23-9

>  <URL> (1,296)
https://www.selleckchem.com/products/4-hydroxyisoleucine.html

$$$$
S9065 Songorine.cdx
csChFnd80/03192414582D

 31 36  0  0  0  0  0  0  0  0999 V2000
    5.7259    4.4770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.6629    6.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8759    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.3100    5.1203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6101    6.3327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546    3.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  3 10  1  0  0  0  0
  2  1  1  6  0  0  0
  9 11  1  6  0  0  0
  4  3  1  0  0  0  0
  2  3  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6  5  1  0  0  0  0
  2 15  1  0  0  0  0
 16 15  1  0  0  0  0
  3 17  1  1  0  0  0
 18 19  1  0  0  0  0
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 21 15  1  0  0  0  0
 16 18  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 15 25  1  1  0  0  0
 19 26  1  6  0  0  0
 23 27  1  1  0  0  0
 20 28  2  0  0  0  0
 10 29  1  0  0  0  0
 29  1  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  6  0  0  0
  6  1  1  0  0  0  0
  1 31  1  6  0  0  0
 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (1,297)
4204

>  <Formula> (1,297)
C22H31NO3

>  <MolWeight> (1,297)
357.48644

>  <Cat> (1,297)
S9065

>  <Name> (1,297)
Songorine

>  <Synonyms> (1,297)
FS145273

>  <Target> (1,297)
ADC Cytotoxin,GABA Receptor

>  <Form> (1,297)
free base

>  <CAS> (1,297)
509-24-0

>  <URL> (1,297)
https://www.selleckchem.com/products/songorine.html

$$$$
S9069 Jatrorrhizine chloride.cdx
csChFnd80/03192414582D

 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
    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
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    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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  5 10  1  0  0  0  0
  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
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 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
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 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> (1,298)
4208

>  <Formula> (1,298)
C20H20ClNO4

>  <MolWeight> (1,298)
373.8301

>  <Cat> (1,298)
S9069

>  <Name> (1,298)
Jatrorrhizine chloride

>  <Synonyms> (1,298)
Neprotine chloride, Yatrorhizine chloride

>  <Target> (1,298)
AChR

>  <CAS> (1,298)
6681-15-8

>  <URL> (1,298)
https://www.selleckchem.com/products/jatrorrhizine-chloride.html

$$$$
S9070 Isoxanthohumol.cdx
csChFnd80/03192414582D

 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
    3.6442    6.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    4.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    6.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2383    4.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.8513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4412    8.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8471    8.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8662    2.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  1  0  0  0
  9 12  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
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
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 20 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,299)
4209

>  <Formula> (1,299)
C21H22O5

>  <MolWeight> (1,299)
354.39638

>  <Cat> (1,299)
S9070

>  <Name> (1,299)
Isoxanthohumol

>  <Synonyms> (1,299)
FI45719

>  <Target> (1,299)
HSV

>  <Form> (1,299)
free base

>  <CAS> (1,299)
70872-29-6

>  <URL> (1,299)
https://www.selleckchem.com/products/isoxanthohumol.html

$$$$
S9071 Nootkatone.cdx
csChFnd80/03192414582D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6371    2.1020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6371    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6371    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    2.1026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2097    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4840    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    4.2071    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  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  6  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,300)
4210

>  <Formula> (1,300)
C15H22O

>  <MolWeight> (1,300)
218.33458

>  <Cat> (1,300)
S9071

>  <Name> (1,300)
Nootkatone

>  <Target> (1,300)
Immunology & Inflammation related

>  <Form> (1,300)
free base

>  <CAS> (1,300)
4674-50-4

>  <URL> (1,300)
https://www.selleckchem.com/products/nootkatone.html

$$$$
S9072 Sweroside.cdx
csChFnd80/03192414582D

 26 28  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
    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
    2.4248    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  2  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    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  1  2  0  0  0  0
  8  1  1  0  0  0  0
 11  1  1  0  0  0  0
  2 10  1  1  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
  3 18  1  6  0  0  0
  4 19  1  1  0  0  0
  9  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6 14  1  0  0  0  0
  6 10  1  1  0  0  0
  6 13  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 23  8  1  0  0  0  0
  8 26  1  1  0  0  0
  9 12  1  0  0  0  0
  9 21  1  6  0  0  0
 15 11  1  0  0  0  0
 17 11  2  0  0  0  0
 12 24  1  1  0  0  0
 14 16  1  6  0  0  0
 22 15  1  0  0  0  0
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 25 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,301)
4211

>  <Formula> (1,301)
C16H22O9

>  <MolWeight> (1,301)
358.34048

>  <Cat> (1,301)
S9072

>  <Name> (1,301)
Sweroside

>  <Synonyms> (1,301)
FS73846

>  <Target> (1,301)
Fungal,Immunology & Inflammation related

>  <Form> (1,301)
free base

>  <CAS> (1,301)
14215-86-2

>  <URL> (1,301)
https://www.selleckchem.com/products/sweroside.html

$$$$
S9078 Epigoitrin.cdx
csChFnd80/03192414582D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.4213    0.8293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2829    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    2.1655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1646    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  1  1  0  0  0
  2  5  1  0  0  0  0
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  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,302)
4216

>  <Formula> (1,302)
C5H7NOS

>  <MolWeight> (1,302)
129.18018

>  <Cat> (1,302)
S9078

>  <Name> (1,302)
Epigoitrin

>  <Synonyms> (1,302)
Goitrin, BA-51-090278

>  <Target> (1,302)
Antiviral

>  <Form> (1,302)
free base

>  <CAS> (1,302)
1072-93-1

>  <URL> (1,302)
https://www.selleckchem.com/products/epigoitrin.html

$$$$
S9080 Anhydroicaritin.cdx
csChFnd80/03192414582D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4999    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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,303)
4218

>  <Formula> (1,303)
C21H20O6

>  <MolWeight> (1,303)
368.3799

>  <Cat> (1,303)
S9080

>  <Name> (1,303)
Anhydroicaritin

>  <Synonyms> (1,303)
Cycloicaritin

>  <Target> (1,303)
Others

>  <Form> (1,303)
free base

>  <CAS> (1,303)
118525-40-9

>  <URL> (1,303)
https://www.selleckchem.com/products/anhydroicaritin.html

$$$$
S9085 Corynoline.cdx
csChFnd80/03192414582D

 28 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,304)
4223

>  <Formula> (1,304)
C21H21NO5

>  <MolWeight> (1,304)
367.39514

>  <Cat> (1,304)
S9085

>  <Name> (1,304)
Corynoline

>  <Target> (1,304)
Immunology & Inflammation related

>  <Form> (1,304)
free base

>  <CAS> (1,304)
18797-79-0

>  <URL> (1,304)
https://www.selleckchem.com/products/corynoline.html

$$$$
S9088 Calycosin-7-O-beta-D-glucoside.cdx
csChFnd80/03192414582D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,305)
4226

>  <Formula> (1,305)
C22H22O10

>  <MolWeight> (1,305)
446.40408

>  <Cat> (1,305)
S9088

>  <Name> (1,305)
Calycosin-7-O-beta-D-glucoside

>  <Target> (1,305)
Immunology & Inflammation related

>  <Form> (1,305)
free base

>  <CAS> (1,305)
20633-67-4

>  <URL> (1,305)
https://www.selleckchem.com/products/calycosin-7-o-beta-d-glucoside.html

$$$$
S9089 Magnoflorine.cdx
csChFnd80/03192414582D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,306)
4227

>  <Formula> (1,306)
C20H24NO4+

>  <MolWeight> (1,306)
342.40886

>  <Cat> (1,306)
S9089

>  <Name> (1,306)
Magnoflorine

>  <Synonyms> (1,306)
Escholin, Thalictrin

>  <Target> (1,306)
Tyrosinase

>  <Form> (1,306)
free base

>  <CAS> (1,306)
2141-09-5

>  <URL> (1,306)
https://www.selleckchem.com/products/magnoflorine.html

$$$$
S9092 Norisoboldine.cdx
csChFnd80/03192414582D

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 12  4  1  0  0  0  0
 14  5  1  0  0  0  0
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 10  5  1  0  0  0  0
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 16  6  1  0  0  0  0
 21  7  1  0  0  0  0
 11  7  1  0  0  0  0
 13  8  2  0  0  0  0
 11  9  2  0  0  0  0
 17  9  1  0  0  0  0
 15 12  2  0  0  0  0
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 20 13  1  0  0  0  0
 18 14  1  0  0  0  0
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 22 17  1  0  0  0  0
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 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,307)
4230

>  <Formula> (1,307)
C18H19NO4

>  <MolWeight> (1,307)
313.34776

>  <Cat> (1,307)
S9092

>  <Name> (1,307)
Norisoboldine

>  <Synonyms> (1,307)
Laurelliptine

>  <Target> (1,307)
AhR

>  <Form> (1,307)
free base

>  <CAS> (1,307)
23599-69-1

>  <URL> (1,307)
https://www.selleckchem.com/products/norisoboldine.html

$$$$
S9093 Nardosinone.cdx
csChFnd80/03192414582D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.3109    5.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830    4.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6354    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2077    4.1887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  4 17  1  1  0  0  0
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M  END
>  <Mol_ID> (1,308)
4231

>  <Formula> (1,308)
C15H22O3

>  <MolWeight> (1,308)
250.33338

>  <Cat> (1,308)
S9093

>  <Name> (1,308)
Nardosinone

>  <Target> (1,308)
Others

>  <Form> (1,308)
free base

>  <CAS> (1,308)
23720-80-1

>  <URL> (1,308)
https://www.selleckchem.com/products/nardosinone.html

$$$$
S9094 Pogostone.cdx
csChFnd80/03192414582D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6327    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  3  1  0  0  0  0
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 13  6  1  0  0  0  0
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 11  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,309)
4232

>  <Formula> (1,309)
C12H16O4

>  <MolWeight> (1,309)
224.25304

>  <Cat> (1,309)
S9094

>  <Name> (1,309)
Pogostone

>  <Target> (1,309)
Anti-infection

>  <Form> (1,309)
free base

>  <CAS> (1,309)
23800-56-8

>  <URL> (1,309)
https://www.selleckchem.com/products/pogostone.html

$$$$
S9098 Dehydrodiisoeugenol.cdx
csChFnd80/03192414582D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3937    3.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3937    1.3315    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,310)
4235

>  <Formula> (1,310)
C20H22O4

>  <MolWeight> (1,310)
326.38628

>  <Cat> (1,310)
S9098

>  <Name> (1,310)
Dehydrodiisoeugenol

>  <Target> (1,310)
Immunology & Inflammation related

>  <Form> (1,310)
free base

>  <CAS> (1,310)
2680-81-1

>  <URL> (1,310)
https://www.selleckchem.com/products/dehydrodiisoeugenol.html

$$$$
S9100 Fraxinellone.cdx
csChFnd80/03192414582D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4309    3.5126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7621    3.9416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4309    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5687    2.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    1.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    5.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
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  8 13  2  0  0  0  0
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 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
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 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,311)
4237

>  <Formula> (1,311)
C14H16O3

>  <MolWeight> (1,311)
232.27504

>  <Cat> (1,311)
S9100

>  <Name> (1,311)
Fraxinellone

>  <Target> (1,311)
Immunology & Inflammation related

>  <Form> (1,311)
free base

>  <CAS> (1,311)
28808-62-0

>  <URL> (1,311)
https://www.selleckchem.com/products/fraxinellone.html

$$$$

csChFnd80/03192414582D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.5543    4.1637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6490    1.8909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0139    2.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6490    5.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    4.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.3311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6593    6.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 16 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,312)
4238

>  <Formula> (1,312)
C20H28O5

>  <MolWeight> (1,312)
348.43332

>  <Cat> (1,312)
S9101

>  <Name> (1,312)
Ingenol

>  <Target> (1,312)
PKC

>  <Form> (1,312)
free base

>  <CAS> (1,312)
30220-46-3

>  <URL> (1,312)
https://www.selleckchem.com/products/ingenol.html

$$$$
S9107 Glycitein.cdx
csChFnd80/03192414582D

 21 23  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
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M  END
>  <Mol_ID> (1,313)
4242

>  <Formula> (1,313)
C16H12O5

>  <MolWeight> (1,313)
284.26348

>  <Cat> (1,313)
S9107

>  <Name> (1,313)
Glycitein

>  <Target> (1,313)
ROS

>  <Form> (1,313)
free base

>  <CAS> (1,313)
40957-83-3

>  <URL> (1,313)
https://www.selleckchem.com/products/glycitein.html

$$$$
S9113 Ononin.cdx
csChFnd80/03192414582D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 26  1  0  0  0  0
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M  END
>  <Mol_ID> (1,314)
4248

>  <Formula> (1,314)
C22H22O9

>  <MolWeight> (1,314)
430.40468

>  <Cat> (1,314)
S9113

>  <Name> (1,314)
Ononin

>  <Synonyms> (1,314)
Formononetin glucoside, Formononetin 7-O-glucoside

>  <Target> (1,314)
Anti-infection,Immunology & Inflammation related

>  <Form> (1,314)
free base

>  <CAS> (1,314)
486-62-4

>  <URL> (1,314)
https://www.selleckchem.com/products/ononin.html

$$$$
S9115 Wogonoside.cdx
csChFnd80/03192414582D

 33 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
    2.4249    4.9000    0.0000 C   0  0  1  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
    3.6373    2.8000    0.0000 C   0  0  2  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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M  END
>  <Mol_ID> (1,315)
4250

>  <Formula> (1,315)
C22H20O11

>  <MolWeight> (1,315)
460.3876

>  <Cat> (1,315)
S9115

>  <Name> (1,315)
Wogonoside

>  <Synonyms> (1,315)
Oroxindin, Wogonin 7-O-glucuronide, Glychionide B

>  <Target> (1,315)
Immunology & Inflammation related

>  <Form> (1,315)
free base

>  <CAS> (1,315)
51059-44-0

>  <URL> (1,315)
https://www.selleckchem.com/products/wogonoside.html

$$$$
S9118 Beta-Asarone.cdx
csChFnd80/03192414582D

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 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,316)
4251

>  <Formula> (1,316)
C12H16O3

>  <MolWeight> (1,316)
208.25364

>  <Cat> (1,316)
S9118

>  <Name> (1,316)
Beta-Asarone

>  <Target> (1,316)
Others

>  <Form> (1,316)
free base

>  <CAS> (1,316)
5273-86-9

>  <URL> (1,316)
https://www.selleckchem.com/products/beta-asarone.html

$$$$
S9119 Leonuride.cdx
csChFnd80/03192414582D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,317)
4252

>  <Formula> (1,317)
C15H24O9

>  <MolWeight> (1,317)
348.34566

>  <Cat> (1,317)
S9119

>  <Name> (1,317)
Leonuride

>  <Synonyms> (1,317)
Ajugol

>  <Target> (1,317)
Others

>  <Form> (1,317)
free base

>  <CAS> (1,317)
52949-83-4

>  <URL> (1,317)
https://www.selleckchem.com/products/leonuride.html

$$$$
S9120 Scutellarein.cdx
csChFnd80/03192414582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6532    2.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    4.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    2.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    2.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    6.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    4.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    6.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    2.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065    0.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7313    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  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
 11 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
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 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,318)
4253

>  <Formula> (1,318)
C15H10O6

>  <MolWeight> (1,318)
286.2363

>  <Cat> (1,318)
S9120

>  <Name> (1,318)
Scutellarein

>  <Synonyms> (1,318)
6-Hydroxyapigenin

>  <Target> (1,318)
Antiviral,Immunology & Inflammation related

>  <CAS> (1,318)
529-53-3

>  <URL> (1,318)
https://www.selleckchem.com/products/scutellarein.html

$$$$
S9121 Irigenin.cdx
csChFnd80/03192414582D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.2744    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4868    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 17 22  1  0  0  0  0
 16 24  1  0  0  0  0
  2 14  1  0  0  0  0
  9 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,319)
4254

>  <Formula> (1,319)
C18H16O8

>  <MolWeight> (1,319)
360.31484

>  <Cat> (1,319)
S9121

>  <Name> (1,319)
Irigenin

>  <Target> (1,319)
Others

>  <Form> (1,319)
free base

>  <CAS> (1,319)
548-76-5

>  <URL> (1,319)
https://www.selleckchem.com/products/irigenin.html

$$$$
S9122 Tectorigenin.cdx
csChFnd80/03192414582D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8473    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    0.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    4.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    4.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  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
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,320)
4255

>  <Formula> (1,320)
C16H12O6

>  <MolWeight> (1,320)
300.26288

>  <Cat> (1,320)
S9122

>  <Name> (1,320)
Tectorigenin

>  <Target> (1,320)
Bacterial,Estrogen/progestogen Receptor

>  <Form> (1,320)
free base

>  <CAS> (1,320)
548-77-6

>  <URL> (1,320)
https://www.selleckchem.com/products/tectorigenin.html

$$$$
S9126 Schizandrol B.cdx
csChFnd80/03192414582D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.0896    6.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    5.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828    7.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    6.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105    4.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7186    8.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939    7.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    8.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    2.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    3.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    9.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4838    6.3881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1348    8.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,321)
4258

>  <Formula> (1,321)
C23H28O7

>  <MolWeight> (1,321)
416.46422

>  <Cat> (1,321)
S9126

>  <Name> (1,321)
Schizandrol B

>  <Synonyms> (1,321)
Gomisin A, Besigomsin, Wuweizi alcohol B, Gamma-Schisandrin

>  <Target> (1,321)
Others

>  <Form> (1,321)
free base

>  <CAS> (1,321)
58546-54-6

>  <URL> (1,321)
https://www.selleckchem.com/products/schizandrol-b.html

$$$$
S9127 Carnosol.cdx
csChFnd80/03192414582D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4021    3.6845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 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> (1,322)
4259

>  <Formula> (1,322)
C20H26O4

>  <MolWeight> (1,322)
330.41804

>  <Cat> (1,322)
S9127

>  <Name> (1,322)
Carnosol

>  <Target> (1,322)
Immunology & Inflammation related

>  <Form> (1,322)
free base

>  <CAS> (1,322)
5957-80-2

>  <URL> (1,322)
https://www.selleckchem.com/products/carnosol.html

$$$$
S9132 Harpagide.cdx
csChFnd80/03192414582D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8498    5.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4249    3.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0  0  0  0
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  5  7  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  2 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  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 13  1  1  1  0  0  0
 21 22  1  1  0  0  0
 15 23  1  1  0  0  0
 14 24  1  1  0  0  0
 21 25  1  6  0  0  0
 19 26  1  1  0  0  0
M  END
>  <Mol_ID> (1,323)
4262

>  <Formula> (1,323)
C15H24O10

>  <MolWeight> (1,323)
364.34506

>  <Cat> (1,323)
S9132

>  <Name> (1,323)
Harpagide

>  <Target> (1,323)
Immunology & Inflammation related

>  <Form> (1,323)
free base

>  <CAS> (1,323)
6926-08-5

>  <URL> (1,323)
https://www.selleckchem.com/products/harpagide.html

$$$$
S9133 Chicoric acid.cdx
csChFnd80/03192414582D

 34 35  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   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
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    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
   16.9741    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
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    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
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    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
   20.6114    0.0000    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  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,324)
4263

>  <Formula> (1,324)
C22H18O12

>  <MolWeight> (1,324)
474.37112

>  <Cat> (1,324)
S9133

>  <Name> (1,324)
Chicoric acid

>  <Synonyms> (1,324)
Dicaffeoyltartaric acid

>  <Target> (1,324)
Others

>  <Form> (1,324)
free base

>  <CAS> (1,324)
70831-56-0

>  <URL> (1,324)
https://www.selleckchem.com/products/chicoric-acid.html

$$$$
S9135 Artemisic acid.cdx
csChFnd80/03192414582D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6390    3.5143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4260    4.2096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.0934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8293    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    1.3944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8293    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    6.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    6.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6390    0.6990    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 18  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
  3 19  1  6  0  0  0
  4  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  6  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,325)
4265

>  <Formula> (1,325)
C15H22O2

>  <MolWeight> (1,325)
234.33398

>  <Cat> (1,325)
S9135

>  <Name> (1,325)
Artemisic acid

>  <Synonyms> (1,325)
Artemisinic acid

>  <Target> (1,325)
Bacterial

>  <Form> (1,325)
free base

>  <CAS> (1,325)
80286-58-4

>  <URL> (1,325)
https://www.selleckchem.com/products/artemisic-acid.html

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/03192414582D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2119    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4202    3.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6279    4.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6284    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    6.3081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5172    7.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    7.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    7.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    8.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1052    3.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1115    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3239    1.4037    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
  2  3  1  0  0  0  0
  2 12  1  6  0  0  0
  3  4  1  0  0  0  0
  3 11  1  1  0  0  0
  4 13  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  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
 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
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,326)
4266

>  <Formula> (1,326)
C16H18O9

>  <MolWeight> (1,326)
354.30872

>  <Cat> (1,326)
S9136

>  <Name> (1,326)
Neochlorogenic acid

>  <Synonyms> (1,326)
Neochlorogenate, 5-O-Caffeoylquinic acid

>  <Target> (1,326)
Antiviral,Bacterial,Immunology & Inflammation related

>  <Form> (1,326)
free base

>  <CAS> (1,326)
906-33-2

>  <URL> (1,326)
https://www.selleckchem.com/products/neochlorogenic-acid.html

$$$$
S9137 Erianin.cdx
csChFnd80/03192414582D

 23 24  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
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8497    4.2000    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    7.0000    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
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   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
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
 12  1  1  0  0  0  0
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 19  7  1  0  0  0  0
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 16  8  1  0  0  0  0
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 18 16  1  0  0  0  0
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M  END
>  <Mol_ID> (1,327)
4267

>  <Formula> (1,327)
C18H22O5

>  <MolWeight> (1,327)
318.36428

>  <Cat> (1,327)
S9137

>  <Name> (1,327)
Erianin

>  <Target> (1,327)
IDO/TDO

>  <Form> (1,327)
free base

>  <CAS> (1,327)
95041-90-0

>  <URL> (1,327)
https://www.selleckchem.com/products/erianin.html

$$$$
S9139 5-Methyl-7-methoxyisoflavone.cdx
csChFnd80/03192414582D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8338    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,328)
4269

>  <Formula> (1,328)
C17H14O3

>  <MolWeight> (1,328)
266.29126

>  <Cat> (1,328)
S9139

>  <Name> (1,328)
5-Methyl-7-methoxyisoflavone

>  <Target> (1,328)
Others

>  <Form> (1,328)
free base

>  <CAS> (1,328)
82517-12-2

>  <URL> (1,328)
https://www.selleckchem.com/products/5-methyl-7-methoxyisoflavone.html

$$$$
S9148 Peiminine.cdx
csChFnd80/03192414582D

 39 44  0  0  0  0  0  0  0  0999 V2000
    4.7457    4.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5798    2.1036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.9545    5.4372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1791    3.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  6  0  0  0
 21 25  1  1  0  0  0
 22 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  1  0  0  0
 28 29  1  0  0  0  0
  3 32  1  1  0  0  0
  1 33  1  6  0  0  0
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 18 35  1  6  0  0  0
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  2 38  1  1  0  0  0
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M  END
>  <Mol_ID> (1,329)
4275

>  <Formula> (1,329)
C27H43NO3

>  <MolWeight> (1,329)
429.63522

>  <Cat> (1,329)
S9148

>  <Name> (1,329)
Peiminine

>  <Synonyms> (1,329)
Verticinone, Zhebeinone, Raddeanine

>  <Target> (1,329)
Immunology & Inflammation related

>  <Form> (1,329)
free base

>  <CAS> (1,329)
18059-10-4

>  <URL> (1,329)
https://www.selleckchem.com/products/peiminine.html

$$$$
S9151 Praeruptorin E.cdx
csChFnd80/03192414582D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2651    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    2.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    2.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  2  2  0  0  0  0
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  2  3  1  0  0  0  0
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  3  4  2  0  0  0  0
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 12  1  1  0  0  0  0
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M  END
>  <Mol_ID> (1,330)
4278

>  <Formula> (1,330)
C24H28O7

>  <MolWeight> (1,330)
428.47492

>  <Cat> (1,330)
S9151

>  <Name> (1,330)
Praeruptorin E

>  <Target> (1,330)
Calcium Channel

>  <Form> (1,330)
free base

>  <CAS> (1,330)
78478-28-1

>  <URL> (1,330)
https://www.selleckchem.com/products/praeruptorin-e.html

$$$$
S9152 Epiberberine.cdx
csChFnd80/03192414582D

 25 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    6.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
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 16 17  2  0  0  0  0
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M  END
>  <Mol_ID> (1,331)
4279

>  <Formula> (1,331)
C20H18NO4+

>  <MolWeight> (1,331)
336.36122

>  <Cat> (1,331)
S9152

>  <Name> (1,331)
Epiberberine

>  <Target> (1,331)
Others

>  <Form> (1,331)
free base

>  <CAS> (1,331)
6873-09-2

>  <URL> (1,331)
https://www.selleckchem.com/products/epiberberine.html

$$$$
S9154 Chelidonine.cdx
csChFnd80/03192414582D

 28 33  0  0  0  0  0  0  0  0999 V2000
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    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
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    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
   10.6414    2.8000    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
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    6.2694    0.0000 O   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
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6818    5.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    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
  1 27  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,332)
4281

>  <Formula> (1,332)
C20H19NO5

>  <MolWeight> (1,332)
353.36856

>  <Cat> (1,332)
S9154

>  <Name> (1,332)
Chelidonine

>  <Synonyms> (1,332)
Stylophorin, Helidonine

>  <Target> (1,332)
AChR

>  <Form> (1,332)
free base

>  <CAS> (1,332)
476-32-4

>  <URL> (1,332)
https://www.selleckchem.com/products/chelidonine.html

$$$$
S9155 Aurantio-obtusin.cdx
csChFnd80/03192414582D

 24 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
    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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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
    6.0622    6.3000    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
   10.9119    4.9000    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
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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 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 24  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
  3 21  1  0  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 16  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9  8  1  0  0  0  0
  9 14  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
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,333)
4282

>  <Formula> (1,333)
C17H14O7

>  <MolWeight> (1,333)
330.28886

>  <Cat> (1,333)
S9155

>  <Name> (1,333)
Aurantio-obtusin

>  <Target> (1,333)
Others

>  <Form> (1,333)
free base

>  <CAS> (1,333)
67979-25-3

>  <URL> (1,333)
https://www.selleckchem.com/products/aurantio-obtusin.html

$$$$
S9162 Rubimaillin.cdx
csChFnd80/03192414582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.7915    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    4.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978    6.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    6.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044    5.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925    7.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772    5.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2108    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4089    6.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    8.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    6.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4232    3.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    1.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2295    1.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    7.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  2  0  0  0  0
 13 20  2  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,334)
4285

>  <Formula> (1,334)
C17H16O4

>  <MolWeight> (1,334)
284.30654

>  <Cat> (1,334)
S9162

>  <Name> (1,334)
Rubimaillin

>  <Synonyms> (1,334)
Mollugin

>  <Target> (1,334)
Acyltransferase

>  <CAS> (1,334)
55481-88-4

>  <URL> (1,334)
https://www.selleckchem.com/products/rubimaillin.html

$$$$
S9163 Rhapontigenin.cdx
csChFnd80/03192414582D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    4.2000    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
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  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
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,335)
4286

>  <Formula> (1,335)
C15H14O4

>  <MolWeight> (1,335)
258.26926

>  <Cat> (1,335)
S9163

>  <Name> (1,335)
Rhapontigenin

>  <Synonyms> (1,335)
Protigenin

>  <Target> (1,335)
P450 (e.g. CYP17)

>  <Form> (1,335)
free base

>  <CAS> (1,335)
500-65-2

>  <URL> (1,335)
https://www.selleckchem.com/products/rhapontigenin.html

$$$$
S9164 Curdione.cdx
csChFnd80/03192414582D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    3.5511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4144    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227    1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    2.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6208    3.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0751    0.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007    4.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    5.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    3.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3414    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0751    5.0332    0.0000 C   0  0  0  0  0  0  0  0  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
  8 11  2  0  0  0  0
  1  2  1  0  0  0  0
  5 12  2  0  0  0  0
  1  4  1  0  0  0  0
  4 13  1  6  0  0  0
  2  3  1  0  0  0  0
  9 14  1  1  0  0  0
  3  6  2  0  0  0  0
  6 15  1  0  0  0  0
  5  4  1  0  0  0  0
 14 16  1  0  0  0  0
  5 10  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,336)
4287

>  <Formula> (1,336)
C15H24O2

>  <MolWeight> (1,336)
236.34986

>  <Cat> (1,336)
S9164

>  <Name> (1,336)
Curdione

>  <Target> (1,336)
Others

>  <Form> (1,336)
free base

>  <CAS> (1,336)
13657-68-6

>  <URL> (1,336)
https://www.selleckchem.com/products/curdione.html

$$$$
S9166 Griffonilide.cdx
csChFnd80/03192414582D

 13 14  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    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4368    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5694    1.5035    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
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9282    3.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306    3.7038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  6  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  2  0  0  0  0
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M  END
>  <Mol_ID> (1,337)
4288

>  <Formula> (1,337)
C8H8O4

>  <MolWeight> (1,337)
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>  <Cat> (1,337)
S9166

>  <Name> (1,337)
Griffonilide

>  <Target> (1,337)
Others

>  <Form> (1,337)
free base

>  <CAS> (1,337)
61371-55-9

>  <URL> (1,337)
https://www.selleckchem.com/products/griffonilide.html

$$$$
S9167 Columbin.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,338)
4289

>  <Formula> (1,338)
C20H22O6

>  <MolWeight> (1,338)
358.38508

>  <Cat> (1,338)
S9167

>  <Name> (1,338)
Columbin

>  <Target> (1,338)
Immunology & Inflammation related

>  <Form> (1,338)
free base

>  <CAS> (1,338)
546-97-4

>  <URL> (1,338)
https://www.selleckchem.com/products/columbin.html

$$$$
S9168 Periplogenin.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,339)
4290

>  <Formula> (1,339)
C23H34O5

>  <MolWeight> (1,339)
390.51306

>  <Cat> (1,339)
S9168

>  <Name> (1,339)
Periplogenin

>  <Synonyms> (1,339)
Desoxostrophanthidin, 5-beta-Hydroxydigitoxigenin

>  <Target> (1,339)
Others

>  <CAS> (1,339)
514-39-6

>  <URL> (1,339)
https://www.selleckchem.com/products/periplogenin.html

$$$$
S9172 Phellodendrine.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,340)
4293

>  <Formula> (1,340)
C20H24NO4+

>  <MolWeight> (1,340)
342.40886

>  <Cat> (1,340)
S9172

>  <Name> (1,340)
Phellodendrine

>  <Target> (1,340)
Immunology & Inflammation related

>  <Form> (1,340)
free base

>  <CAS> (1,340)
6873-13-8

>  <URL> (1,340)
https://www.selleckchem.com/products/phellodendrine.html

$$$$
S9173 Sec-O-Glucosylhamaudol.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,341)
4294

>  <Formula> (1,341)
C21H26O10

>  <MolWeight> (1,341)
438.42514

>  <Cat> (1,341)
S9173

>  <Name> (1,341)
Sec-O-Glucosylhamaudol

>  <Synonyms> (1,341)
Hamaudol 3-glucoside

>  <Target> (1,341)
Others

>  <Form> (1,341)
free base

>  <CAS> (1,341)
80681-44-3

>  <URL> (1,341)
https://www.selleckchem.com/products/sec-o-glucosylhamaudol.html

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/03192414582D

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    4.8347    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    4.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3887    1.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864    3.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    2.7914    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  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  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
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,342)
4295

>  <Formula> (1,342)
C11H6O4

>  <MolWeight> (1,342)
202.16294

>  <Cat> (1,342)
S9174

>  <Name> (1,342)
Xanthotoxol

>  <Synonyms> (1,342)
8-Hydroxypsoralen, 8-Hydroxypsoralene, 8-Hydroxyfuranocoumarin, Psoralen

>  <Target> (1,342)
5-HT Receptor,Immunology & Inflammation related

>  <Form> (1,342)
free base

>  <CAS> (1,342)
2009-24-7

>  <URL> (1,342)
https://www.selleckchem.com/products/xanthotoxol.html

$$$$
S9176 Pimpinellin.cdx
csChFnd80/03192414582D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.1408    6.2694    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    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    5.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    6.4157    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
    1.2124    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
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    6.0622    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 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,343)
4296

>  <Formula> (1,343)
C13H10O5

>  <MolWeight> (1,343)
246.2155

>  <Cat> (1,343)
S9176

>  <Name> (1,343)
Pimpinellin

>  <Target> (1,343)
GABA Receptor

>  <CAS> (1,343)
131-12-4

>  <URL> (1,343)
https://www.selleckchem.com/products/pimpinellin.html

$$$$
S9178 Sinapine thiocyanate.cdx
csChFnd80/03192414582D

 25 24  0  0  0  0  0  0  0  0999 V2000
   10.8975    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3224    4.9032    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5348    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4225    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2223    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    4.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    6.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3033    4.3380    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   17.7033    4.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1033    4.3380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    4.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 17 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  3  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,344)
4297

>  <Formula> (1,344)
C17H24N2O5S

>  <MolWeight> (1,344)
368.44786

>  <Cat> (1,344)
S9178

>  <Name> (1,344)
Sinapine thiocyanate

>  <Target> (1,344)
Others

>  <Form> (1,344)
free base

>  <CAS> (1,344)
7431-77-8

>  <URL> (1,344)
https://www.selleckchem.com/products/sinapine-thiocyanate.html

$$$$
S9179 Catharanthine hemitartrate.cdx
csChFnd80/03192414582D

 37 40  0  0  0  0  0  0  0  0999 V2000
    5.7877    8.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3885    9.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   10.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    8.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9325    9.5262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1709   10.9095    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.1568    8.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178    7.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553   10.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    9.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568    7.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926   11.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121    6.7912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5225   11.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760   11.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424    6.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4288    9.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   11.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    9.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7486    9.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   11.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9325    8.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8165    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3916    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2414    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    6.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 14  1  0  0  0  0
 12  1  1  0  0  0  0
 13  3  1  0  0  0  0
 14 12  1  0  0  0  0
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 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
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 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
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 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
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 14 25  1  6  0  0  0
  5 26  1  1  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
 13 16  1  0  0  0  0
  9 10  2  0  0  0  0
 23 24  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  1  8  1  1  0  0  0
  9  3  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  2  0  0  0  0
 32 29  2  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 30  1  0  0  0  0
 36 29  1  0  0  0  0
  8 37  2  0  0  0  0
M  END
>  <Mol_ID> (1,345)
4298

>  <Formula> (1,345)
C25H30N2O8

>  <MolWeight> (1,345)
486.5143

>  <Cat> (1,345)
S9179

>  <Name> (1,345)
Catharanthine hemitartrate

>  <Target> (1,345)
AChR

>  <Form> (1,345)
free base

>  <CAS> (1,345)
4168-17-6

>  <URL> (1,345)
https://www.selleckchem.com/products/catharanthine-hemitartrate.html

$$$$
S9180 Tussilagone.cdx
csChFnd80/03192414582D

 31 32  0  0  0  0  0  0  0  0999 V2000
    8.5145    4.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5145    6.0671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8922    4.2302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2989    3.9439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2989    6.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8922    6.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6647    5.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1618    3.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0941    4.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    2.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941    6.0508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2989    8.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0533    5.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1942    2.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4151    4.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    1.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  4 10  1  6  0  0  0
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 10 16  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 23 25  2  0  0  0  0
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 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,346)
4299

>  <Formula> (1,346)
C23H34O5

>  <MolWeight> (1,346)
390.51306

>  <Cat> (1,346)
S9180

>  <Name> (1,346)
Tussilagone

>  <Target> (1,346)
Immunology & Inflammation related

>  <Form> (1,346)
free base

>  <CAS> (1,346)
104012-37-5

>  <URL> (1,346)
https://www.selleckchem.com/products/tussilagone.html

$$$$
S9182 Crebanine.cdx
csChFnd80/03192414582D

 26 30  0  0  0  0  0  0  0  0999 V2000
    6.0836    4.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3018    4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836    6.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5242    4.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    4.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4368    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4530    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  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
  5 26  1  1  0  0  0
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  6 14  1  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  0  0  0  0
  9 13  1  0  0  0  0
 10 18  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
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  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> (1,347)
4301

>  <Formula> (1,347)
C20H21NO4

>  <MolWeight> (1,347)
339.38504

>  <Cat> (1,347)
S9182

>  <Name> (1,347)
Crebanine

>  <Target> (1,347)
Apoptosis related

>  <Form> (1,347)
free base

>  <CAS> (1,347)
25127-29-1

>  <URL> (1,347)
https://www.selleckchem.com/products/crebanine.html

$$$$
S9185 Nitidine Chloride.cdx
csChFnd80/03192414582D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.0570    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2956    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927    2.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570    4.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214    4.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7209    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1149    4.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
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  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
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  7 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,348)
4304

>  <Formula> (1,348)
C21H18ClNO4

>  <MolWeight> (1,348)
383.82492

>  <Cat> (1,348)
S9185

>  <Name> (1,348)
Nitidine Chloride

>  <Target> (1,348)
Anti-infection

>  <Form> (1,348)
free base

>  <CAS> (1,348)
13063-04-2

>  <URL> (1,348)
https://www.selleckchem.com/products/nitidine-chloride.html

$$$$
S9188 Magnoflorinechloride.cdx
csChFnd80/03192414582D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3593    1.2649    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  6  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  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
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 18 22  2  0  0  0  0
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 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,349)
4306

>  <Formula> (1,349)
C20H24ClNO4

>  <MolWeight> (1,349)
377.86186

>  <Cat> (1,349)
S9188

>  <Name> (1,349)
Magnoflorine chloride

>  <Synonyms> (1,349)
Escholine chloride, Thalictrine chloride, Corytuberine methochloride

>  <Target> (1,349)
Others

>  <Form> (1,349)
free base

>  <CAS> (1,349)
6681-18-1

>  <URL> (1,349)
https://www.selleckchem.com/products/magnoflorinechloride.html

$$$$
S9194 Toddalolactone.cdx
csChFnd80/03192414582D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0668    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    4.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    2.7913    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  3  2  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
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  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8  9  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
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 14 17  1  0  0  0  0
 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> (1,350)
4310

>  <Formula> (1,350)
C16H20O6

>  <MolWeight> (1,350)
308.3264

>  <Cat> (1,350)
S9194

>  <Name> (1,350)
Toddalolactone

>  <Target> (1,350)
PAI-1

>  <Form> (1,350)
Toddalolactone

>  <CAS> (1,350)
483-90-9

>  <URL> (1,350)
https://www.selleckchem.com/products/toddalolactone.html

$$$$
S9204 Oroxylin A.cdx
csChFnd80/03192414582D

 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
    4.8591    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    4.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,351)
4314

>  <Formula> (1,351)
C16H12O5

>  <MolWeight> (1,351)
284.26348

>  <Cat> (1,351)
S9204

>  <Name> (1,351)
Oroxylin A

>  <Synonyms> (1,351)
6-Methoxybaicalein

>  <Target> (1,351)
Immunology & Inflammation related

>  <Form> (1,351)
free base

>  <CAS> (1,351)
480-11-5

>  <URL> (1,351)
https://www.selleckchem.com/products/oroxylin-a.html

$$$$
S9205 Hydroxygenkwanin.cdx
csChFnd80/03192414582D

 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
    7.2707    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    4.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    4.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4890    4.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9138    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9177    5.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7072    6.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1321    6.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
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  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> (1,352)
4315

>  <Formula> (1,352)
C16H12O6

>  <MolWeight> (1,352)
300.26288

>  <Cat> (1,352)
S9205

>  <Name> (1,352)
Hydroxygenkwanin

>  <Synonyms> (1,352)
7-O-Methylluteolin

>  <Target> (1,352)
Antioxidant

>  <Form> (1,352)
free base

>  <CAS> (1,352)
20243-59-8

>  <URL> (1,352)
https://www.selleckchem.com/products/hydroxygenkwanin.html

$$$$
S9206 Hydroprotopine.cdx
csChFnd80/03192414582D

 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
    4.5782    6.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    6.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.7931    6.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9985    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9985    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4286    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4286    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    6.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    4.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7602    0.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5766    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7602    2.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134    5.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782    3.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  2  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,353)
4316

>  <Formula> (1,353)
C20H20NO5+

>  <MolWeight> (1,353)
354.3765

>  <Cat> (1,353)
S9206

>  <Name> (1,353)
Hydroprotopine

>  <Synonyms> (1,353)
W1171

>  <Target> (1,353)
Others

>  <Form> (1,353)
free base

>  <CAS> (1,353)
128397-41-1

>  <URL> (1,353)
https://www.selleckchem.com/products/hydroprotopine.html

$$$$
S9219 Huperzine B.cdx
csChFnd80/03192414582D

 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
    6.0459    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8276    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0019    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009    6.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    5.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    5.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    6.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  9 14  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
  2  3  1  0  0  0  0
  9 15  1  1  0  0  0
  5  9  1  0  0  0  0
  8 16  1  1  0  0  0
  6  7  1  0  0  0  0
 10 17  1  1  0  0  0
  7  8  1  0  0  0  0
  3 18  2  0  0  0  0
  8 10  1  0  0  0  0
 16 19  2  0  0  0  0
 15 19  1  0  0  0  0
  9 10  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,354)
4322

>  <Formula> (1,354)
C16H20N2O

>  <MolWeight> (1,354)
256.3428

>  <Cat> (1,354)
S9219

>  <Name> (1,354)
Huperzine B

>  <Target> (1,354)
AChR

>  <Form> (1,354)
free base

>  <CAS> (1,354)
103548-82-9

>  <URL> (1,354)
https://www.selleckchem.com/products/huperzine-b.html

$$$$
S9220 Stylopine hydrochloride.cdx
csChFnd80/03192414582D

 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
   10.7605    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    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
    7.0041    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5834    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9205    4.8659    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
  6 25  1  6  0  0  0
M  END
>  <Mol_ID> (1,355)
4323

>  <Formula> (1,355)
C19H18ClNO4

>  <MolWeight> (1,355)
359.80352

>  <Cat> (1,355)
S9220

>  <Name> (1,355)
Stylopine hydrochloride

>  <Synonyms> (1,355)
Tetrahydrocoptisine hydrochloride, Coptisine hydrochloride

>  <Target> (1,355)
Immunology & Inflammation related

>  <Form> (1,355)
free base

>  <CAS> (1,355)
96087-21-7

>  <URL> (1,355)
https://www.selleckchem.com/products/stylopine-hydrochloride.html

$$$$
S9221 Ferulaldehyde.cdx
csChFnd80/03192414582D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6349    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    4.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    0.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    6.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4805    4.2107    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
  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
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,356)
4324

>  <Formula> (1,356)
C10H10O3

>  <MolWeight> (1,356)
178.1846

>  <Cat> (1,356)
S9221

>  <Name> (1,356)
Ferulaldehyde

>  <Synonyms> (1,356)
Coniferaldehyde, Ferulyl aldehyde

>  <Target> (1,356)
Heme Oxygenase

>  <Form> (1,356)
free base

>  <CAS> (1,356)
458-36-6

>  <URL> (1,356)
https://www.selleckchem.com/products/ferulaldehyde.html

$$$$
S9223 Talatisamine.cdx
csChFnd80/03192414582D

 35 40  0  0  0  0  0  0  0  0999 V2000
    3.3835    5.8445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3835    4.6606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3835    7.5063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3796    6.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3329    6.4659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3329    4.0490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3501    3.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633    4.2069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,357)
4326

>  <Formula> (1,357)
C24H39NO5

>  <MolWeight> (1,357)
421.57016

>  <Cat> (1,357)
S9223

>  <Name> (1,357)
Talatisamine

>  <Target> (1,357)
ADC Cytotoxin,Potassium Channel

>  <Form> (1,357)
free base

>  <CAS> (1,357)
20501-56-8

>  <URL> (1,357)
https://www.selleckchem.com/products/talatisamine.html

$$$$

csChFnd80/03192414582D

 21 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,358)
4328

>  <Formula> (1,358)
C16H11N3O2

>  <MolWeight> (1,358)
277.27744

>  <Cat> (1,358)
S2009

>  <Name> (1,358)
Indirubin-3'-monoxime

>  <Synonyms> (1,358)
Indirubin-3'-oxime

>  <Target> (1,358)
CDK

>  <Form> (1,358)
Free Base

>  <CAS> (1,358)
160807-49-8

>  <URL> (1,358)
http://www.selleck.cn/products/indirubin-3-monoxime.html

$$$$

csChFnd80/03192414582D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,359)
4329

>  <Formula> (1,359)
C20H20N4O3S

>  <MolWeight> (1,359)
396.4628

>  <Cat> (1,359)
S2039

>  <Name> (1,359)
IRAK inhibitor 6

>  <Synonyms> (1,359)
N/A

>  <Target> (1,359)
IRAK

>  <Form> (1,359)
Free Base

>  <CAS> (1,359)
1042672-97-8

>  <URL> (1,359)
http://www.selleck.cn/products/irak-inhibitor-6.html

$$$$
S9225 Santalol.cdx
csChFnd80/03192414582D

 16 17  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,360)
4330

>  <Formula> (1,360)
C15H24O

>  <MolWeight> (1,360)
220.35046

>  <Cat> (1,360)
S9225

>  <Name> (1,360)
Santalol

>  <Target> (1,360)
Immunology & Inflammation related

>  <Form> (1,360)
free base

>  <CAS> (1,360)
11031-45-1

>  <URL> (1,360)
https://www.selleckchem.com/products/santalol.html

$$$$
S9228 Schisandrin C.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,361)
4333

>  <Formula> (1,361)
C22H24O6

>  <MolWeight> (1,361)
384.42236

>  <Cat> (1,361)
S9228

>  <Name> (1,361)
Schisandrin C

>  <Target> (1,361)
Immunology & Inflammation related

>  <Form> (1,361)
free base

>  <CAS> (1,361)
61301-33-5

>  <URL> (1,361)
https://www.selleckchem.com/products/schisandrin-c.html

$$$$
S9229 Linderane.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,362)
4334

>  <Formula> (1,362)
C15H16O4

>  <MolWeight> (1,362)
260.28514

>  <Cat> (1,362)
S9229

>  <Name> (1,362)
Linderane

>  <Target> (1,362)
PDE

>  <CAS> (1,362)
13476-25-0

>  <URL> (1,362)
https://www.selleckchem.com/products/linderane.html

$$$$
S9233 Imperialine.cdx
csChFnd80/03192414582D

 39 44  0  0  0  0  0  0  0  0999 V2000
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 14 32  1  1  0  0  0
  1 33  1  1  0  0  0
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 29 35  1  6  0  0  0
  8 36  1  1  0  0  0
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M  END
>  <Mol_ID> (1,363)
4337

>  <Formula> (1,363)
C27H43NO3

>  <MolWeight> (1,363)
429.63522

>  <Cat> (1,363)
S9233

>  <Name> (1,363)
Imperialine

>  <Synonyms> (1,363)
Sipeimine, Kashmirine

>  <Target> (1,363)
ADC Cytotoxin

>  <Form> (1,363)
free base

>  <CAS> (1,363)
61825-98-7

>  <URL> (1,363)
https://www.selleckchem.com/products/imperialine.html

$$$$
S9236 ¦Á-Cyperone.cdx
csChFnd80/03192414582D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,364)
4339

>  <Formula> (1,364)
C15H22O

>  <MolWeight> (1,364)
218.33458

>  <Cat> (1,364)
S9236

>  <Name> (1,364)
¦Á-Cyperone

>  <Target> (1,364)
COX,Interleukins

>  <Form> (1,364)
free base

>  <CAS> (1,364)
473-08-5

>  <URL> (1,364)
https://www.selleckchem.com/products/alpha-cyperone.html

$$$$
S9238 Polygalic acid.cdx
csChFnd80/03192414582D

 38 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,365)
4340

>  <Formula> (1,365)
C29H44O6

>  <MolWeight> (1,365)
488.65606

>  <Cat> (1,365)
S9238

>  <Name> (1,365)
Polygalic acid

>  <Synonyms> (1,365)
Senegenic acid

>  <Target> (1,365)
Others

>  <Form> (1,365)
free base

>  <CAS> (1,365)
1260-04-4

>  <URL> (1,365)
https://www.selleckchem.com/products/polygalic-acid.html

$$$$
S9239 Isocorynoxeine.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,366)
4341

>  <Formula> (1,366)
C22H26N2O4

>  <MolWeight> (1,366)
382.45284

>  <Cat> (1,366)
S9239

>  <Name> (1,366)
Isocorynoxeine

>  <Synonyms> (1,366)
7-Isocorynoxeine

>  <Target> (1,366)
5-HT Receptor

>  <Form> (1,366)
free base

>  <CAS> (1,366)
51014-29-0

>  <URL> (1,366)
https://www.selleckchem.com/products/isocorynoxeine.html

$$$$
S9243 Protosappanin B.cdx
csChFnd80/03192414582D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  2  0  0  0  0
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  4 16  2  0  0  0  0
  5 13  2  0  0  0  0
 17 18  1  0  0  0  0
  7 17  1  6  0  0  0
 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> (1,367)
4345

>  <Formula> (1,367)
C16H16O6

>  <MolWeight> (1,367)
304.29464

>  <Cat> (1,367)
S9243

>  <Name> (1,367)
Protosappanin B

>  <Synonyms> (1,367)
FT-0689654, Q-100961

>  <Target> (1,367)
Immunology & Inflammation related

>  <CAS> (1,367)
102036-29-3

>  <URL> (1,367)
https://www.selleckchem.com/products/protosappanin-b.html

$$$$
S9245 Phellodendrine chloride.cdx
csChFnd80/03192414582D

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    8.5048    4.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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M  END
>  <Mol_ID> (1,368)
4346

>  <Formula> (1,368)
C20H24ClNO4

>  <MolWeight> (1,368)
377.86186

>  <Cat> (1,368)
S9245

>  <Name> (1,368)
Phellodendrine chloride

>  <Target> (1,368)
Immunology & Inflammation related

>  <Form> (1,368)
free base

>  <CAS> (1,368)
104112-82-5

>  <URL> (1,368)
https://www.selleckchem.com/products/phellodendrine-chloride.html

$$$$
S9250 Isosilybin.cdx
csChFnd80/03192414582D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  3  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    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> (1,369)
4350

>  <Formula> (1,369)
C25H22O10

>  <MolWeight> (1,369)
482.43618

>  <Cat> (1,369)
S9250

>  <Name> (1,369)
Isosilybin

>  <Synonyms> (1,369)
Silymarin, Isosilybinin, Q-100795

>  <Target> (1,369)
P450 (e.g. CYP17)

>  <Form> (1,369)
free base

>  <CAS> (1,369)
72581-71-6

>  <URL> (1,369)
https://www.selleckchem.com/products/isosilybin.html

$$$$
S9251 Oxypeucedanin.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,370)
4351

>  <Formula> (1,370)
C16H14O5

>  <MolWeight> (1,370)
286.27936

>  <Cat> (1,370)
S9251

>  <Name> (1,370)
Oxypeucedanin

>  <Target> (1,370)
Potassium Channel

>  <Form> (1,370)
free base

>  <CAS> (1,370)
737-52-0

>  <URL> (1,370)
https://www.selleckchem.com/products/oxypeucedanin.html

$$$$
S9252 Corydaline.cdx
csChFnd80/03192414582D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.2934    4.1822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5050    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6330    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,371)
4352

>  <Formula> (1,371)
C22H27NO4

>  <MolWeight> (1,371)
369.45408

>  <Cat> (1,371)
S9252

>  <Name> (1,371)
Corydaline

>  <Target> (1,371)
AChR

>  <Form> (1,371)
free base

>  <CAS> (1,371)
518-69-4

>  <URL> (1,371)
https://www.selleckchem.com/products/corydaline.html

$$$$
S9253 Coixol.cdx
csChFnd80/03192414582D

 12 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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0041    1.4000    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
    8.4041    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  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
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M  END
>  <Mol_ID> (1,372)
4353

>  <Formula> (1,372)
C8H7NO3

>  <MolWeight> (1,372)
165.14608

>  <Cat> (1,372)
S9253

>  <Name> (1,372)
Coixol

>  <Synonyms> (1,372)
6-methoxybenzoxazolone, MBOA

>  <Target> (1,372)
Others

>  <Form> (1,372)
free base

>  <CAS> (1,372)
532-91-2

>  <URL> (1,372)
https://www.selleckchem.com/products/coixol.html

$$$$
S9254 Skimmin.cdx
csChFnd80/03192414582D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    8.5090    4.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9189    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,373)
4354

>  <Formula> (1,373)
C15H16O8

>  <MolWeight> (1,373)
324.28274

>  <Cat> (1,373)
S9254

>  <Name> (1,373)
Skimmin

>  <Target> (1,373)
Immunology & Inflammation related

>  <Form> (1,373)
free base

>  <CAS> (1,373)
93-39-0

>  <URL> (1,373)
https://www.selleckchem.com/products/skimmin.html

$$$$
S9255 Isoscopoletin.cdx
csChFnd80/03192414582D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,374)
4355

>  <Formula> (1,374)
C10H8O4

>  <MolWeight> (1,374)
192.16812

>  <Cat> (1,374)
S9255

>  <Name> (1,374)
Isoscopoletin

>  <Synonyms> (1,374)
7-Methoxyesculetin

>  <Target> (1,374)
Others

>  <Form> (1,374)
free base

>  <CAS> (1,374)
776-86-3

>  <URL> (1,374)
https://www.selleckchem.com/products/isoscopoletin.html

$$$$
S9256 Isobavachin.cdx
csChFnd80/03192414582D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,375)
4356

>  <Formula> (1,375)
C20H20O4

>  <MolWeight> (1,375)
324.3704

>  <Cat> (1,375)
S9256

>  <Name> (1,375)
Isobavachin

>  <Target> (1,375)
Others

>  <Form> (1,375)
free base

>  <CAS> (1,375)
31524-62-6

>  <URL> (1,375)
https://www.selleckchem.com/products/isobavachin.html

$$$$
S9258 (+)-Isocorynoline.cdx
csChFnd80/03192414582D

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    7.2811    8.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    0.6897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  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
  5 12  1  0  0  0  0
  5 26  1  6  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  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 13  2  0  0  0  0
 10 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 22  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,376)
4358

>  <Formula> (1,376)
C20H23NO4

>  <MolWeight> (1,376)
341.40092

>  <Cat> (1,376)
S9258

>  <Name> (1,376)
(+)-Isocorynoline

>  <Target> (1,376)
5-HT Receptor

>  <Form> (1,376)
free base

>  <CAS> (1,376)
475-67-2

>  <URL> (1,376)
https://www.selleckchem.com/products/isocorynoline.html

$$$$
S9260 Nodakenin.cdx
csChFnd80/03192414582D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6333    3.5096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6333    2.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4118    1.4224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4118    4.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    2.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4260    3.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6320    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    3.5096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0903    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2808    3.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201    4.2671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6320    5.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    4.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8534    3.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0142    3.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0903    5.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4867    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2808    6.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201    5.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8534    6.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4867    5.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6926    3.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    1.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647    2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6741    0.0000 O   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
  1 13  1  1  0  0  0
  3  2  1  0  0  0  0
  2 23  1  6  0  0  0
  3 24  1  1  0  0  0
  3  5  1  0  0  0  0
  8  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  6  0  0  0
  6 11  1  0  0  0  0
  7  6  1  0  0  0  0
 14  7  2  0  0  0  0
  7 12  1  0  0  0  0
  8 26  1  1  0  0  0
  9 14  1  0  0  0  0
 10  9  1  0  0  0  0
  9 16  2  0  0  0  0
 17 10  1  0  0  0  0
 11 15  1  1  0  0  0
 19 11  1  0  0  0  0
 12 19  1  0  0  0  0
 20 12  2  0  0  0  0
 15 13  1  0  0  0  0
 27 15  1  0  0  0  0
 28 15  1  0  0  0  0
 16 20  1  0  0  0  0
 18 16  1  0  0  0  0
 22 17  2  0  0  0  0
 17 21  1  0  0  0  0
 21 18  2  0  0  0  0
 29 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,377)
4360

>  <Formula> (1,377)
C20H24O9

>  <MolWeight> (1,377)
408.39916

>  <Cat> (1,377)
S9260

>  <Name> (1,377)
Nodakenin

>  <Synonyms> (1,377)
(+)-Marmesinin

>  <Target> (1,377)
AChR

>  <Form> (1,377)
free base

>  <CAS> (1,377)
495-31-8

>  <URL> (1,377)
https://www.selleckchem.com/products/nodakenin.html

$$$$
S9272 Koumine.cdx
csChFnd80/03192414582D

 24 29  0  0  0  0  0  0  0  0999 V2000
    6.0424    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2507    3.5072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4590    4.2003    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4590    5.6002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2507    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    3.4930    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8333    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2499    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    1.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2405    7.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1033    4.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    2.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4780    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 11 14  2  0  0  0  0
  2  3  1  0  0  0  0
  9 18  1  1  0  0  0
  7  2  1  0  0  0  0
  6 19  1  0  0  0  0
  8  9  1  0  0  0  0
  5 20  1  0  0  0  0
  7 20  1  0  0  0  0
  9 10  1  0  0  0  0
  2 21  1  6  0  0  0
 10  3  1  0  0  0  0
 21 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  6  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,378)
4365

>  <Formula> (1,378)
C20H22N2O

>  <MolWeight> (1,378)
306.40148

>  <Cat> (1,378)
S9272

>  <Name> (1,378)
Koumine

>  <Target> (1,378)
Immunology & Inflammation related

>  <Form> (1,378)
free base

>  <CAS> (1,378)
1358-76-5

>  <URL> (1,378)
https://www.selleckchem.com/products/koumine.html

$$$$
S9275 Isoguanosine.cdx
csChFnd80/03192414582D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6385    5.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    5.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    7.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.9603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023    3.8975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7930    6.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    7.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    7.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    5.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    2.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    3.4744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2112    7.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    9.1629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960    1.6244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7082    2.0767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8307    4.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    1.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,379)
4367

>  <Formula> (1,379)
C10H13N5O5

>  <MolWeight> (1,379)
283.24072

>  <Cat> (1,379)
S9275

>  <Name> (1,379)
Isoguanosine

>  <Synonyms> (1,379)
Crotonoside

>  <Target> (1,379)
FLT3,HDAC

>  <Form> (1,379)
free base

>  <CAS> (1,379)
1818-71-9

>  <URL> (1,379)
https://www.selleckchem.com/products/isoguanosine.html

$$$$

csChFnd80/03192414582D

 25 27  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
    1.9124    0.0000    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
    9.6793    1.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4678    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    4.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8906    3.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    2.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1088    1.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3882    2.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3234    1.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6216    0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2528    0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    4.6890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    3.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    3.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504    3.9894    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502    2.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    5.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  1  1  0  0  0  0
  1  2  1  0  0  0  0
 19  3  2  0  0  0  0
  3 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8 17  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
 16 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 23 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,380)
4368

>  <Formula> (1,380)
C19H21N3O2S

>  <MolWeight> (1,380)
355.45394

>  <Cat> (1,380)
S2070

>  <Name> (1,380)
ISCK03

>  <Synonyms> (1,380)
N-(4-imidazol-1-yl phenyl)sulfonamide

>  <Target> (1,380)
c-Kit

>  <Form> (1,380)
Free Base

>  <CAS> (1,380)
945526-43-2

>  <URL> (1,380)
http://www.selleck.cn/products/isck03.html

$$$$
S9276 Alisol B.cdx
csChFnd80/03192414582D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.3050    5.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3050    4.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8584    7.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6861    6.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9637    6.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    4.0383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6126    5.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0725    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    5.4363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6526    1.9190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3484    6.5184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,381)
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>  <Formula> (1,381)
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>  <MolWeight> (1,381)
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>  <Cat> (1,381)
S9276

>  <Name> (1,381)
Alisol B

>  <Target> (1,381)
Bcl-2,Caspase

>  <Form> (1,381)
free base

>  <CAS> (1,381)
18649-93-9

>  <URL> (1,381)
https://www.selleckchem.com/products/alisol-b.html

$$$$
S9277 Alisol A.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,382)
4370

>  <Formula> (1,382)
C30H50O5

>  <MolWeight> (1,382)
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>  <Cat> (1,382)
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>  <Name> (1,382)
Alisol A

>  <Target> (1,382)
Others

>  <Form> (1,382)
free base

>  <CAS> (1,382)
19885-10-0

>  <URL> (1,382)
https://www.selleckchem.com/products/alisol-a.html

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,383)
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>  <Formula> (1,383)
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>  <Name> (1,383)
Demethoxycurcumin

>  <Target> (1,383)
Immunology & Inflammation related

>  <Form> (1,383)
free base

>  <CAS> (1,383)
22608-11-3

>  <URL> (1,383)
https://www.selleckchem.com/products/demethoxycurcumin.html

$$$$
S9283 Aristolone.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,384)
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>  <Formula> (1,384)
C15H22O

>  <MolWeight> (1,384)
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>  <Cat> (1,384)
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>  <Name> (1,384)
Aristolone

>  <Target> (1,384)
Others

>  <Form> (1,384)
free base

>  <CAS> (1,384)
25274-27-5

>  <URL> (1,384)
https://www.selleckchem.com/products/aristolone.html

$$$$
S9284 Aloesin.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,385)
4376

>  <Formula> (1,385)
C19H22O9

>  <MolWeight> (1,385)
394.37258

>  <Cat> (1,385)
S9284

>  <Name> (1,385)
Aloesin

>  <Synonyms> (1,385)
Aloe resin B

>  <Target> (1,385)
Tyrosinase

>  <Form> (1,385)
free base

>  <CAS> (1,385)
30861-27-9

>  <URL> (1,385)
https://www.selleckchem.com/products/aloesin.html

$$$$
S9286 Neobavaisoflavone.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,386)
4378

>  <Formula> (1,386)
C20H18O4

>  <MolWeight> (1,386)
322.35452

>  <Cat> (1,386)
S9286

>  <Name> (1,386)
Neobavaisoflavone

>  <Target> (1,386)
DNA/RNA Synthesis

>  <CAS> (1,386)
41060-15-5

>  <URL> (1,386)
https://www.selleckchem.com/products/neobavaisoflavone.html

$$$$
S9287 Genkwanin.cdx
csChFnd80/03192414582D

 21 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,387)
4379

>  <Formula> (1,387)
C16H12O5

>  <MolWeight> (1,387)
284.26348

>  <Cat> (1,387)
S9287

>  <Name> (1,387)
Genkwanin

>  <Synonyms> (1,387)
Apigenin 7-methyl ether

>  <Target> (1,387)
Immunology & Inflammation related

>  <Form> (1,387)
free base

>  <CAS> (1,387)
437-64-9

>  <URL> (1,387)
https://www.selleckchem.com/products/genkwanin.html

$$$$
S9291 Isopimpinellin.cdx
csChFnd80/03192414582D

 18 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,388)
4382

>  <Formula> (1,388)
C13H10O5

>  <MolWeight> (1,388)
246.2155

>  <Cat> (1,388)
S9291

>  <Name> (1,388)
Isopimpinellin

>  <Synonyms> (1,388)
5,8-Dimethoxypsoralen

>  <Target> (1,388)
Others

>  <Form> (1,388)
free base

>  <CAS> (1,388)
482-27-9

>  <URL> (1,388)
https://www.selleckchem.com/products/isopimpinellin.html

$$$$
S9292 Dictamnine.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,389)
4383

>  <Formula> (1,389)
C12H9NO2

>  <MolWeight> (1,389)
199.20536

>  <Cat> (1,389)
S9292

>  <Name> (1,389)
Dictamnine

>  <Target> (1,389)
Bacterial

>  <Form> (1,389)
free base

>  <CAS> (1,389)
484-29-7

>  <URL> (1,389)
https://www.selleckchem.com/products/dictamnine.html

$$$$
S9297 Kirenol.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,390)
4387

>  <Formula> (1,390)
C20H34O4

>  <MolWeight> (1,390)
338.48156

>  <Cat> (1,390)
S9297

>  <Name> (1,390)
Kirenol

>  <Target> (1,390)
Immunology & Inflammation related

>  <Form> (1,390)
free base

>  <CAS> (1,390)
52659-56-0

>  <URL> (1,390)
https://www.selleckchem.com/products/kirenol.html

$$$$
S9298 Corylin.cdx
csChFnd80/03192414582D

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    4.8514    2.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1215    1.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1215    2.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9111    3.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6008    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 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
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 17 11  1  0  0  0  0
  1 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
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,391)
4388

>  <Formula> (1,391)
C20H16O4

>  <MolWeight> (1,391)
320.33864

>  <Cat> (1,391)
S9298

>  <Name> (1,391)
Corylin

>  <Target> (1,391)
Immunology & Inflammation related

>  <Form> (1,391)
free base

>  <CAS> (1,391)
53947-92-5

>  <URL> (1,391)
https://www.selleckchem.com/products/corylin.html

$$$$
S9301 Verbenalin.cdx
csChFnd80/03192414582D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.4487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2363    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4487    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8576    8.6431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3787    9.9587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9926    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    9.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2363    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   11.0311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2363    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    6.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8155    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    2.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    7.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   12.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   11.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    7.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   11.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075    6.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075    2.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    7.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 14  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  1  2  0  0  0  0
  4 11  1  1  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
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 15  1  1  0  0  0  0
 16  9  1  0  0  0  0
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 18  7  2  0  0  0  0
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  5 20  1  6  0  0  0
  6 21  1  1  0  0  0
 12 22  1  6  0  0  0
 23 15  1  0  0  0  0
 13 24  1  1  0  0  0
 16 25  1  1  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
  4  9  1  0  0  0  0
 17 16  1  0  0  0  0
 12 13  1  0  0  0  0
  9 28  1  1  0  0  0
  2  1  1  0  0  0  0
  2 29  1  1  0  0  0
  3 11  1  0  0  0  0
  3 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,392)
4390

>  <Formula> (1,392)
C17H24O10

>  <MolWeight> (1,392)
388.36646

>  <Cat> (1,392)
S9301

>  <Name> (1,392)
Verbenalin

>  <Synonyms> (1,392)
Verbenalol ¦Â-D-glucopyranoside, Verbenalol glucoside, Cornin

>  <Target> (1,392)
Others

>  <Form> (1,392)
free base

>  <CAS> (1,392)
548-37-8

>  <URL> (1,392)
https://www.selleckchem.com/products/verbenalin.html

$$$$
S9307 Shanzhiside methyl ester.cdx
csChFnd80/03192414582D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.4997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000   10.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.3996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0001    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4250    6.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3869    3.7734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8218    2.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5210    6.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0965    2.8004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  6  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
M  END
>  <Mol_ID> (1,393)
4393

>  <Formula> (1,393)
C17H26O11

>  <MolWeight> (1,393)
406.38174

>  <Cat> (1,393)
S9307

>  <Name> (1,393)
Shanzhiside methyl ester

>  <Target> (1,393)
Glucagon Receptor

>  <Form> (1,393)
free base

>  <CAS> (1,393)
64421-28-9

>  <URL> (1,393)
https://www.selleckchem.com/products/shanzhiside-methyl-ester.html

$$$$
S9309 Micheliolide.cdx
csChFnd80/03192414582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.2192    3.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517    2.7527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5240    1.4247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5624    3.6315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0258    3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    5.0417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8130    0.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596    5.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399    4.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2368    5.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0399    4.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    6.8136    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
  1 15  1  0  0  0  0
  5  2  1  1  0  0  0
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  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
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  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
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 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
  8 18  1  1  0  0  0
  4 19  1  1  0  0  0
  6 20  1  6  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (1,394)
4394

>  <Formula> (1,394)
C15H20O3

>  <MolWeight> (1,394)
248.3175

>  <Cat> (1,394)
S9309

>  <Name> (1,394)
Micheliolide

>  <Target> (1,394)
Immunology & Inflammation related

>  <Form> (1,394)
free base

>  <CAS> (1,394)
68370-47-8

>  <URL> (1,394)
https://www.selleckchem.com/products/micheliolide.html

$$$$
S9310 Isorhychophylline.cdx
csChFnd80/03192414582D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6615    3.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2930    7.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    7.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0020    6.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    6.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    4.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    6.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    4.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2980    6.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928    5.4191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1073    4.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    3.3369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5293    4.0494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
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>  <Mol_ID> (1,395)
4395

>  <Formula> (1,395)
C22H28N2O4

>  <MolWeight> (1,395)
384.46872

>  <Cat> (1,395)
S9310

>  <Name> (1,395)
Isorhychophylline

>  <Synonyms> (1,395)
IsoRhy, 7-Isorhyncophylline

>  <Target> (1,395)
Autophagy

>  <Form> (1,395)
free base

>  <CAS> (1,395)
6859-01-4

>  <URL> (1,395)
https://www.selleckchem.com/products/isorhychophylline.html

$$$$
S9313 Atractylenolide III.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,396)
4398

>  <Formula> (1,396)
C15H20O3

>  <MolWeight> (1,396)
248.3175

>  <Cat> (1,396)
S9313

>  <Name> (1,396)
Atractylenolide III

>  <Target> (1,396)
Immunology & Inflammation related

>  <Form> (1,396)
free base

>  <CAS> (1,396)
73030-71-4

>  <URL> (1,396)
https://www.selleckchem.com/products/atractylenolide-iii.html

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/03192414582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8437    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6327    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  2  2  0  0  0  0
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 14  3  1  0  0  0  0
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 13  6  1  0  0  0  0
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  9  6  1  0  0  0  0
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 10  7  1  0  0  0  0
  7 18  1  1  0  0  0
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M  END
>  <Mol_ID> (1,397)
4399

>  <Formula> (1,397)
C15H20O2

>  <MolWeight> (1,397)
232.3181

>  <Cat> (1,397)
S9314

>  <Name> (1,397)
Atractylenolide II

>  <Synonyms> (1,397)
Asterolide, 2-Atractylenolide

>  <Target> (1,397)
Others

>  <Form> (1,397)
free base

>  <CAS> (1,397)
73069-14-4

>  <URL> (1,397)
https://www.selleckchem.com/products/atractylenolide-ii.html

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/03192414582D

 28 30  0  0  0  0  0  0  0  0999 V2000
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    3.6534    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6534    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3067    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,398)
4400

>  <Formula> (1,398)
C21H22O7

>  <MolWeight> (1,398)
386.39518

>  <Cat> (1,398)
S9315

>  <Name> (1,398)
Praeruptorin A

>  <Target> (1,398)
Akt,Calcium Channel,p38 MAPK

>  <Form> (1,398)
free base

>  <CAS> (1,398)
73069-25-7

>  <URL> (1,398)
https://www.selleckchem.com/products/praeruptorin-a-1.html

$$$$
S9319 Cryptochlorogenic acid.cdx
csChFnd80/03192414582D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.8119    2.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0243    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2368    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8657    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2959    2.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5994    2.8101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5994    4.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4287    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,399)
4403

>  <Formula> (1,399)
C16H18O9

>  <MolWeight> (1,399)
354.30872

>  <Cat> (1,399)
S9319

>  <Name> (1,399)
Cryptochlorogenic acid

>  <Synonyms> (1,399)
4-Caffeoylquinic acid, 4-O-Caffeoylquinic acid

>  <Target> (1,399)
Others

>  <Form> (1,399)
free base

>  <CAS> (1,399)
905-99-7

>  <URL> (1,399)
https://www.selleckchem.com/products/cryptochlorogenic-acid.html

$$$$
S9320 Efetaal.cdx
csChFnd80/03192414582D

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    2.4529    2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,400)
4404

>  <Formula> (1,400)
C12H18O2

>  <MolWeight> (1,400)
194.27012

>  <Cat> (1,400)
S9320

>  <Name> (1,400)
Efetaal

>  <Target> (1,400)
Others

>  <CAS> (1,400)
2556-10-7

>  <URL> (1,400)
https://www.selleckchem.com/products/efetaal.html

$$$$
S9324 Alnustone.cdx
csChFnd80/03192414582D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    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
    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
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    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
  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  2  0  0  0  0
  3  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  7  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,401)
4407

>  <Formula> (1,401)
C19H18O

>  <MolWeight> (1,401)
262.34562

>  <Cat> (1,401)
S9324

>  <Name> (1,401)
Alnustone

>  <Target> (1,401)
Immunology & Inflammation related

>  <Form> (1,401)
free base

>  <CAS> (1,401)
33457-62-4

>  <URL> (1,401)
https://www.selleckchem.com/products/alnustone.html

$$$$
S5277 INCB032304.cdx
csChFnd80/03192414582D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0058    7.7748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    5.6699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    6.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306    7.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544    5.9267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820    7.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    8.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    9.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   10.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   12.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   12.0269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   10.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814    4.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5496    4.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    2.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3448    2.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7719    1.3333    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    9.1051    1.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 14 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 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
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,402)
4410

>  <Formula> (1,402)
C15H21N5OSi

>  <MolWeight> (1,402)
315.44564

>  <Cat> (1,402)
S5277

>  <Name> (1,402)
INCB032304

>  <Synonyms> (1,402)
4-(1h-pyrazol-4-yl)-7-((2-(trimethylsilyl)ethoxy) methyl)-7h-pyrrolo[2, 3-d]pyrimidine

>  <Target> (1,402)
Others

>  <CAS> (1,402)
941685-27-4

>  <URL> (1,402)
https://www.selleckchem.com/products/incb032304.html

$$$$
S5400 3-chloro-5-hydroxybenzoic Acid.cdx
csChFnd80/03192414582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8497    5.6000    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
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  2  2  0  0  0  0
  9  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
 10  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  6  2  0  0  0  0
 11  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,403)
4415

>  <Formula> (1,403)
C7H5ClO3

>  <MolWeight> (1,403)
172.5658

>  <Cat> (1,403)
S5400

>  <Name> (1,403)
3-chloro-5-hydroxybenzoic Acid

>  <Target> (1,403)
GPR

>  <Form> (1,403)
free base

>  <CAS> (1,403)
53984-36-4

>  <URL> (1,403)
https://www.selleckchem.com/products/3-chloro-5-hydroxybenzoic-acid.html

$$$$
S5591 Ectoine.cdx
csChFnd80/03192414582D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  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  1  0  0  0  0
M  END
>  <Mol_ID> (1,404)
4420

>  <Formula> (1,404)
C6H10N2O2

>  <MolWeight> (1,404)
142.1558

>  <Cat> (1,404)
S5591

>  <Name> (1,404)
Ectoine

>  <Synonyms> (1,404)
THP(B)

>  <Target> (1,404)
Others

>  <Form> (1,404)
free base

>  <CAS> (1,404)
96702-03-3

>  <URL> (1,404)
https://www.selleckchem.com/products/ectoine.html

$$$$
S5370 10-Hydroxydecanoic acid.cdx
csChFnd80/03192414582D

 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 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  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,405)
4424

>  <Formula> (1,405)
C10H20O3

>  <MolWeight> (1,405)
188.264

>  <Cat> (1,405)
S5370

>  <Name> (1,405)
10-Hydroxydecanoic acid

>  <Target> (1,405)
Others

>  <Form> (1,405)
free base

>  <CAS> (1,405)
1679-53-4

>  <URL> (1,405)
https://www.selleckchem.com/products/10-hydroxydecanoic-acid.html

$$$$
S5548 7-Hydroxy-4-chromone.cdx
csChFnd80/03192414582D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6428    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0064    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
    6.0677    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,406)
4428

>  <Formula> (1,406)
C9H6O3

>  <MolWeight> (1,406)
162.14214

>  <Cat> (1,406)
S5548

>  <Name> (1,406)
7-Hydroxy-4-chromone

>  <Synonyms> (1,406)
7-Hydroxy-4-benzopyrone

>  <Target> (1,406)
Src

>  <Form> (1,406)
free base

>  <CAS> (1,406)
59887-89-7

>  <URL> (1,406)
https://www.selleckchem.com/products/7-hydroxy-4-chromone.html

$$$$
S5616 4-Methylcatechol.cdx
csChFnd80/03192414582D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 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
    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
  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> (1,407)
4431

>  <Formula> (1,407)
C7H8O2

>  <MolWeight> (1,407)
124.13722

>  <Cat> (1,407)
S5616

>  <Name> (1,407)
4-Methylcatechol

>  <Synonyms> (1,407)
P-Methylcatechol, 3,4-Dihydroxytoluene, Homocatechol

>  <Target> (1,407)
Others

>  <Form> (1,407)
free base

>  <CAS> (1,407)
452-86-8

>  <URL> (1,407)
https://www.selleckchem.com/products/4-methylcatechol.html

$$$$
S5221 Diludine.cdx
csChFnd80/03192414582D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    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
    1.2124    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 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
   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
  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  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  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
M  END
>  <Mol_ID> (1,408)
4436

>  <Formula> (1,408)
C13H19NO4

>  <MolWeight> (1,408)
253.29426

>  <Cat> (1,408)
S5221

>  <Name> (1,408)
Diludine

>  <Synonyms> (1,408)
Ethidine, Diethone

>  <Target> (1,408)
Others

>  <CAS> (1,408)
1149-23-1

>  <URL> (1,408)
https://www.selleckchem.com/products/diludine.html

$$$$
S5640 Ethyl caffeate.cdx
csChFnd80/03192414582D

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    3.6649    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4619    4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9389    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,409)
4443

>  <Formula> (1,409)
C11H12O4

>  <MolWeight> (1,409)
208.21058

>  <Cat> (1,409)
S5640

>  <Name> (1,409)
Ethyl caffeate

>  <Synonyms> (1,409)
ETHYL 3, 4-DIHYDROXYCINNAMATE

>  <Target> (1,409)
COX,NF-¦ÊB,NOS,PGES

>  <CAS> (1,409)
102-37-4

>  <URL> (1,409)
https://www.selleckchem.com/products/ethyl-caffeate.html

$$$$
S5303 N-Acetyl-DL-phenylalanine.cdx
csChFnd80/03192414582D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4243    3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0628    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0610    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,410)
4449

>  <Formula> (1,410)
C11H13NO3

>  <MolWeight> (1,410)
207.22582

>  <Cat> (1,410)
S5303

>  <Name> (1,410)
Afalanine (N-Acetyl-DL-phenylalanine)

>  <Synonyms> (1,410)
Afalanine

>  <Target> (1,410)
Others

>  <CAS> (1,410)
2901-75-9

>  <URL> (1,410)
https://www.selleckchem.com/products/n-acetyl-dl-phenylalanine.html

$$$$
S5396 4'-Hydroxypropiophenone.cdx
csChFnd80/03192414582D

 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
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  1  4  1  0  0  0  0
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  3  6  2  0  0  0  0
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  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,411)
4451

>  <Formula> (1,411)
C9H10O2

>  <MolWeight> (1,411)
150.1745

>  <Cat> (1,411)
S5396

>  <Name> (1,411)
4'-Hydroxypropiophenone

>  <Synonyms> (1,411)
Paroxypropione, p-hydroxypropiophenone

>  <Target> (1,411)
Others

>  <Form> (1,411)
free base

>  <CAS> (1,411)
70-70-2

>  <URL> (1,411)
https://www.selleckchem.com/products/hydroxypropiophenone.html

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/03192414582D

 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
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    3.6356    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2210    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2210    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,412)
4458

>  <Formula> (1,412)
C10H14O2

>  <MolWeight> (1,412)
166.21696

>  <Cat> (1,412)
S4997

>  <Name> (1,412)
4-Butylresorcinol

>  <Synonyms> (1,412)
4-n-Butylresorcinol, Rucinol

>  <Target> (1,412)
Tyrosinase

>  <CAS> (1,412)
18979-61-8

>  <URL> (1,412)
https://www.selleckchem.com/products/4-butylresorcinol.html

$$$$
S5387 D-Tagatose.cdx
csChFnd80/03192414582D

 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
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  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,413)
4465

>  <Formula> (1,413)
C6H12O6

>  <MolWeight> (1,413)
180.15588

>  <Cat> (1,413)
S5387

>  <Name> (1,413)
D-Tagatose

>  <Target> (1,413)
Others

>  <Form> (1,413)
free base

>  <CAS> (1,413)
87-81-0

>  <URL> (1,413)
https://www.selleckchem.com/products/d-tagatose.html

$$$$
S5600 Flavokawain A.cdx
csChFnd80/03192414582D

 23 24  0  0  0  0  0  0  0  0999 V2000
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,414)
4467

>  <Formula> (1,414)
C18H18O5

>  <MolWeight> (1,414)
314.33252

>  <Cat> (1,414)
S5600

>  <Name> (1,414)
Flavokawain A

>  <Synonyms> (1,414)
2'-HYDROXY-4, 4', 6'-TRIMETHOXYCHALCONE

>  <Target> (1,414)
Bcl-2,IAP,Survivin

>  <Form> (1,414)
free base

>  <CAS> (1,414)
3420-72-2

>  <URL> (1,414)
https://www.selleckchem.com/products/flavokawain-a.html

$$$$
S5602 Gallocyanine.cdx
csChFnd80/03192414582D

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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,415)
4469

>  <Formula> (1,415)
C15H13ClN2O5

>  <MolWeight> (1,415)
336.72712

>  <Cat> (1,415)
S5602

>  <Name> (1,415)
Gallocyanine

>  <Synonyms> (1,415)
Solid Violet

>  <Target> (1,415)
Others

>  <Form> (1,415)
free base

>  <CAS> (1,415)
1562-85-2

>  <URL> (1,415)
https://www.selleckchem.com/products/gallocyanine.html

$$$$
S5603 5-Bromocytosine.cdx
csChFnd80/03192414582D

  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> (1,416)
4470

>  <Formula> (1,416)
C4H4BrN3O

>  <MolWeight> (1,416)
189.99806

>  <Cat> (1,416)
S5603

>  <Name> (1,416)
5-Bromocytosine

>  <Synonyms> (1,416)
TIMTEC-BB SBB000280; 5-BROMOCYTOSINE; 6-AMINO-5-BROMOPYRIMIDIN-2(1H)-ONE; 2(1H)-Pyrimidinone, 4-amino-5-bromo-; 4-amino-5-bromo-2(1h)-pyrimidinon; 4-Amino-5-bromo-2(1H)-pyrimidinone

>  <Target> (1,416)
Others

>  <Form> (1,416)
free base

>  <CAS> (1,416)
2240-25-7

>  <URL> (1,416)
https://www.selleckchem.com/products/5-bromocytosine.html

$$$$
S5605 Tos-Arg-OMe.HCl.cdx
csChFnd80/03192414582D

 24 23  0  0  0  0  0  0  0  0999 V2000
    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
    5.3622    4.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    1.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    4.9002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    4.8498    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.7000    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
    2.4247    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2427    1.2113    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  5 14  2  0  0  0  0
 10  6  1  1  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8 23  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  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> (1,417)
4471

>  <Formula> (1,417)
C14H23ClN4O4S

>  <MolWeight> (1,417)
378.87482

>  <Cat> (1,417)
S5605

>  <Name> (1,417)
Tos-Arg-OMe HCl

>  <Target> (1,417)
Others

>  <Form> (1,417)
free base

>  <CAS> (1,417)
1784-03-8

>  <URL> (1,417)
https://www.selleckchem.com/products/tos-arg-ome-hcl.html

$$$$
S5606 Sulfamide.cdx
csChFnd80/03192414582D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
M  END
>  <Mol_ID> (1,418)
4472

>  <Formula> (1,418)
H4N2O2S

>  <MolWeight> (1,418)
96.10896

>  <Cat> (1,418)
S5606

>  <Name> (1,418)
Sulfamide

>  <Synonyms> (1,418)
Sulfuric diamide

>  <Target> (1,418)
Others

>  <Form> (1,418)
free base

>  <CAS> (1,418)
7803-58-9

>  <URL> (1,418)
https://www.selleckchem.com/products/sulfamide.html

$$$$
S5607 4,4prime-Bis(4-aminophenoxy)biphenyl.cdx
csChFnd80/03192414582D

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.4005    4.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976    3.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976    6.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2973    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2973    3.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039    3.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039    6.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    3.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2132    4.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939    4.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6132    4.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    4.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3165    3.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    3.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7165    3.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6132    2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844    3.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4197    2.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3165    1.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    1.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7165    1.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844    1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4012    0.0871    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  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,419)
4473

>  <Formula> (1,419)
C24H20N2O2

>  <MolWeight> (1,419)
368.4278

>  <Cat> (1,419)
S5607

>  <Name> (1,419)
4,4'-Bis(4-aminophenoxy)biphenyl

>  <Target> (1,419)
VEGFR

>  <Form> (1,419)
free base

>  <CAS> (1,419)
13080-85-8

>  <URL> (1,419)
https://www.selleckchem.com/products/prime-bis-4-aminophenoxy-biphenyl.html

$$$$
S5610 Indole-3-acetamide.cdx
csChFnd80/03192414582D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4293    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    0.2981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    1.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591    3.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    4.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067    3.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114    5.5293    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> (1,420)
4475

>  <Formula> (1,420)
C10H10N2O

>  <MolWeight> (1,420)
174.1992

>  <Cat> (1,420)
S5610

>  <Name> (1,420)
Indole-3-acetamide

>  <Synonyms> (1,420)
3-Indolylacetamide

>  <Target> (1,420)
Others

>  <Form> (1,420)
free base

>  <CAS> (1,420)
879-37-8

>  <URL> (1,420)
https://www.selleckchem.com/products/indole-3-acetamide.html

$$$$
S5503 O-Acetyl-L-carnitine hydrochloride.cdx
csChFnd80/03192414582D

 15 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  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  3  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
    0.3125    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    3.8725    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
    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 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
    1.1884    4.7956    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  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
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,421)
4478

>  <Formula> (1,421)
C9H18ClNO4

>  <MolWeight> (1,421)
239.69652

>  <Cat> (1,421)
S5503

>  <Name> (1,421)
O-Acetyl-L-carnitine hydrochloride

>  <Synonyms> (1,421)
Acetyl-L-carnitine, O-acetyl-L-carnitine, O-Acetylcarnitine

>  <Target> (1,421)
Others

>  <CAS> (1,421)
5080-50-2

>  <URL> (1,421)
https://www.selleckchem.com/products/o-acetyl-l-carnitine-hydrochloride.html

$$$$
S5641 Rhodamine B.cdx
csChFnd80/03192414582D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2784    4.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    4.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741    4.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    4.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6931    4.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741    6.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    6.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6931    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9061    4.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741    8.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6931    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    8.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9061    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    9.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6931    5.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9061    6.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    2.1026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    2.1026    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2305    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,422)
4484

>  <Formula> (1,422)
C28H31ClN2O3

>  <MolWeight> (1,422)
479.01034

>  <Cat> (1,422)
S5641

>  <Name> (1,422)
Rhodamine B

>  <Target> (1,422)
Dyes

>  <CAS> (1,422)
81-88-9

>  <URL> (1,422)
https://www.selleckchem.com/products/rhodamine-b.html

$$$$
S9047 Leonurine Hydrochloride.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,423)
4486

>  <Formula> (1,423)
C14H22ClN3O5

>  <MolWeight> (1,423)
347.79458

>  <Cat> (1,423)
S9047

>  <Name> (1,423)
Leonurine Hydrochloride

>  <Synonyms> (1,423)
SCM-198 HCl

>  <Target> (1,423)
Others

>  <Form> (1,423)
free base

>  <CAS> (1,423)
24735-18-0

>  <URL> (1,423)
https://www.selleckchem.com/products/leonurine-hydrochloride.html

$$$$
S9027 Corynoxine.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,424)
4487

>  <Formula> (1,424)
C22H28N2O4

>  <MolWeight> (1,424)
384.46872

>  <Cat> (1,424)
S9027

>  <Name> (1,424)
Corynoxine

>  <Synonyms> (1,424)
FC74140

>  <Target> (1,424)
Autophagy

>  <Form> (1,424)
free base

>  <CAS> (1,424)
6877-32-3

>  <URL> (1,424)
https://www.selleckchem.com/products/corynoxine.html

$$$$
S9038 Calycosin.cdx
csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,425)
4488

>  <Formula> (1,425)
C16H12O5

>  <MolWeight> (1,425)
284.26348

>  <Cat> (1,425)
S9038

>  <Name> (1,425)
Calycosin

>  <Synonyms> (1,425)
3'-Hydroxyformononetin

>  <Target> (1,425)
Immunology & Inflammation related

>  <Form> (1,425)
free base

>  <CAS> (1,425)
20575-57-9

>  <URL> (1,425)
https://www.selleckchem.com/products/calycosin.html

$$$$
S5704 Myclobutanil.cdx
csChFnd80/03192414582D

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>  <Mol_ID> (1,426)
4491

>  <Formula> (1,426)
C15H17ClN4

>  <MolWeight> (1,426)
288.77528

>  <Cat> (1,426)
S5704

>  <Name> (1,426)
Myclobutanil

>  <Target> (1,426)
Fungal

>  <Form> (1,426)
free base

>  <CAS> (1,426)
88671-89-0

>  <URL> (1,426)
https://www.selleckchem.com/products/myclobutanil.html

$$$$
S9008 20-Deoxyingenol.cdx
csChFnd80/03192414582D

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 10  2  1  0  0  0  0
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 14  6  1  0  0  0  0
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 10 17  1  1  0  0  0
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 13 20  1  6  0  0  0
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M  END
>  <Mol_ID> (1,427)
4498

>  <Formula> (1,427)
C20H28O4

>  <MolWeight> (1,427)
332.43392

>  <Cat> (1,427)
S9008

>  <Name> (1,427)
20-Deoxyingenol

>  <Target> (1,427)
Others

>  <Form> (1,427)
free base

>  <CAS> (1,427)
54706-99-9

>  <URL> (1,427)
https://www.selleckchem.com/products/20-deoxyingenol.html

$$$$
S9013 Paulownin.cdx
csChFnd80/03192414582D

 28 33  0  0  0  0  0  0  0  0999 V2000
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  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  1  0  0  0  0
  6 26  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
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 10 14  1  6  0  0  0
 11 15  1  6  0  0  0
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 15 17  2  0  0  0  0
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 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,428)
4502

>  <Formula> (1,428)
C20H18O7

>  <MolWeight> (1,428)
370.35272

>  <Cat> (1,428)
S9013

>  <Name> (1,428)
Paulownin

>  <Target> (1,428)
Immunology & Inflammation related

>  <Form> (1,428)
free base

>  <CAS> (1,428)
13040-46-5

>  <URL> (1,428)
https://www.selleckchem.com/products/paulownin.html

$$$$
S9017 Columbianadin.cdx
csChFnd80/03192414582D

 24 26  0  0  0  0  0  0  0  0999 V2000
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    3.6364    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7637    6.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
 13  2  2  0  0  0  0
  3  4  1  0  0  0  0
  7  3  1  0  0  0  0
 17  4  1  0  0  0  0
 11  5  1  0  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
 16  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  1  0  0  0
  9 10  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  1  0  0  0  0
 18 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 15 12  2  0  0  0  0
 13 19  1  0  0  0  0
 20 14  2  0  0  0  0
 23 14  1  0  0  0  0
 19 17  2  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,429)
4503

>  <Formula> (1,429)
C19H20O5

>  <MolWeight> (1,429)
328.3591

>  <Cat> (1,429)
S9017

>  <Name> (1,429)
Columbianadin

>  <Synonyms> (1,429)
Zosimin, 2-Butenoic acid

>  <Target> (1,429)
Calcium Channel

>  <Form> (1,429)
free base

>  <CAS> (1,429)
5058-13-9

>  <URL> (1,429)
https://www.selleckchem.com/products/columbianadin.html

$$$$
S5668 Chlorindione.cdx
csChFnd80/03192414582D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8395    2.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    0.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    5.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4754    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
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 11 15  2  0  0  0  0
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 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,430)
4510

>  <Formula> (1,430)
C15H9ClO2

>  <MolWeight> (1,430)
256.68376

>  <Cat> (1,430)
S5668

>  <Name> (1,430)
Chlorindione

>  <Target> (1,430)
Vitamin

>  <Form> (1,430)
free base

>  <CAS> (1,430)
1146-99-2

>  <URL> (1,430)
https://www.selleckchem.com/products/chlorindione.html

$$$$
S9357 Phenylacetaldehyde.cdx
csChFnd80/03192414582D

 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
    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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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    0.7000    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
    6.0622    2.8000    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  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,431)
4513

>  <Formula> (1,431)
C8H8O

>  <MolWeight> (1,431)
120.14852

>  <Cat> (1,431)
S9357

>  <Name> (1,431)
Phenylacetaldehyde

>  <Synonyms> (1,431)
Hyacinthin, Phenylethanal

>  <Target> (1,431)
Others

>  <Form> (1,431)
free base

>  <CAS> (1,431)
122-78-1

>  <URL> (1,431)
https://www.selleckchem.com/products/phenylacetaldehyde.html

$$$$
S9328 5,6,7-Trimethoxyflavone.cdx
csChFnd80/03192414582D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  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 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,432)
4523

>  <Formula> (1,432)
C18H16O5

>  <MolWeight> (1,432)
312.31664

>  <Cat> (1,432)
S9328

>  <Name> (1,432)
5,6,7-Trimethoxyflavone

>  <Synonyms> (1,432)
Baicalein Trimethyl Ether

>  <Target> (1,432)
Antiviral,Bacterial

>  <Form> (1,432)
free base

>  <CAS> (1,432)
973-67-1

>  <URL> (1,432)
https://www.selleckchem.com/products/trimethoxyflavone.html

$$$$
S9339 S-(-)-Cotinine.cdx
csChFnd80/03192414582D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.6814    2.1911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8309    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    1.3827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    0.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    0.8566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622    1.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0569    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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,433)
4524

>  <Formula> (1,433)
C10H12N2O

>  <MolWeight> (1,433)
176.21508

>  <Cat> (1,433)
S9339

>  <Name> (1,433)
S-(-)-Cotinine

>  <Target> (1,433)
Others

>  <Form> (1,433)
free base

>  <CAS> (1,433)
486-56-6

>  <URL> (1,433)
https://www.selleckchem.com/products/s-cotinine.html

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/03192414582D

 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> (1,434)
4525

>  <Formula> (1,434)
C11H12O4

>  <MolWeight> (1,434)
208.21058

>  <Cat> (1,434)
S9341

>  <Name> (1,434)
3,4-Dimethoxycinnamic acid

>  <Synonyms> (1,434)
Caffeic acid dimethyl ether

>  <Target> (1,434)
Anti-infection

>  <Form> (1,434)
free base

>  <CAS> (1,434)
2316-26-9

>  <URL> (1,434)
https://www.selleckchem.com/products/3-4-dimethoxycinnamic-acid.html

$$$$
S9342 1,4-Naphthoquinone.cdx
csChFnd80/03192414582D

 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> (1,435)
4526

>  <Formula> (1,435)
C10H6O2

>  <MolWeight> (1,435)
158.15344

>  <Cat> (1,435)
S9342

>  <Name> (1,435)
1,4-Naphthoquinone

>  <Synonyms> (1,435)
¦Á-Naphthoquinone, para-naphthoquinone, P-Naphthoquinone

>  <Target> (1,435)
Anti-infection

>  <Form> (1,435)
free base

>  <CAS> (1,435)
130-15-4

>  <URL> (1,435)
https://www.selleckchem.com/products/1-4-naphthoquinone.html

$$$$
S9359 Anthraquinone-2-carboxylic Acid.cdx
csChFnd80/03192414582D

 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> (1,436)
4531

>  <Formula> (1,436)
C15H8O4

>  <MolWeight> (1,436)
252.22162

>  <Cat> (1,436)
S9359

>  <Name> (1,436)
Anthraquinone-2-carboxylic Acid

>  <Target> (1,436)
Others

>  <Form> (1,436)
free base

>  <CAS> (1,436)
117-78-2

>  <URL> (1,436)
https://www.selleckchem.com/products/anthraquinone-2-carboxylic-acid.html

$$$$
S9375 2'-Hydroxyacetophenone.cdx
csChFnd80/03192414582D

 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> (1,437)
4533

>  <Formula> (1,437)
C8H8O2

>  <MolWeight> (1,437)
136.14792

>  <Cat> (1,437)
S9375

>  <Name> (1,437)
2'-Hydroxyacetophenone

>  <Target> (1,437)
Others

>  <Form> (1,437)
free base

>  <CAS> (1,437)
118-93-4

>  <URL> (1,437)
https://www.selleckchem.com/products/hydroxyacetophenone.html

$$$$
S9376 Benzylacetone.cdx
csChFnd80/03192414582D

 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> (1,438)
4534

>  <Formula> (1,438)
C10H12O

>  <MolWeight> (1,438)
148.20168

>  <Cat> (1,438)
S9376

>  <Name> (1,438)
Benzylacetone

>  <Synonyms> (1,438)
4-Phenyl-2-butanone, Methyl 2-phenylethyl ketone

>  <Target> (1,438)
Tyrosinase

>  <Form> (1,438)
free base

>  <CAS> (1,438)
2550-26-7

>  <URL> (1,438)
https://www.selleckchem.com/products/benzylacetone.html

$$$$
S9377 Eugenyl acetate.cdx
csChFnd80/03192414582D

 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> (1,439)
4535

>  <Formula> (1,439)
C12H14O3

>  <MolWeight> (1,439)
206.23776

>  <Cat> (1,439)
S9377

>  <Name> (1,439)
Eugenyl acetate

>  <Target> (1,439)
Bacterial

>  <Form> (1,439)
free base

>  <CAS> (1,439)
93-28-7

>  <URL> (1,439)
https://www.selleckchem.com/products/eugenyl-acetate.html

$$$$
S9379 Dihydrocoumarin.cdx
csChFnd80/03192414582D

 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> (1,440)
4536

>  <Formula> (1,440)
C9H8O2

>  <MolWeight> (1,440)
148.15862

>  <Cat> (1,440)
S9379

>  <Name> (1,440)
Dihydrocoumarin

>  <Target> (1,440)
Others

>  <Form> (1,440)
free base

>  <CAS> (1,440)
119-84-6

>  <URL> (1,440)
https://www.selleckchem.com/products/dihydrocoumarin.html

$$$$
S9381 5-Methyl furfural.cdx
csChFnd80/03192414582D

  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> (1,441)
4537

>  <Formula> (1,441)
C6H6O2

>  <MolWeight> (1,441)
110.11064

>  <Cat> (1,441)
S9381

>  <Name> (1,441)
5-Methyl furfural

>  <Target> (1,441)
Others

>  <Form> (1,441)
free base

>  <CAS> (1,441)
620-02-0

>  <URL> (1,441)
https://www.selleckchem.com/products/5-methyl-furfural.html

$$$$
S5723 Carvedilol EP IMpurity E.cdx
csChFnd80/03192414582D

 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
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,442)
4538

>  <Formula> (1,442)
C9H14ClNO2

>  <MolWeight> (1,442)
203.66596

>  <Cat> (1,442)
S5723

>  <Name> (1,442)
Carvedilol EP IMpurity E

>  <Synonyms> (1,442)
Carvedilol USP E, Carvedilol Impurity E

>  <Target> (1,442)
Adrenergic Receptor

>  <Form> (1,442)
free base

>  <CAS> (1,442)
64464-07-9

>  <URL> (1,442)
https://www.selleckchem.com/products/carvedilol-ep-impurity-e.html

$$$$
S5725 Pempidine.cdx
csChFnd80/03192414582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6089    1.4179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941    3.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    0.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236    3.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177    2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006    0.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    4.2229    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
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,443)
4539

>  <Formula> (1,443)
C10H21N

>  <MolWeight> (1,443)
155.28044

>  <Cat> (1,443)
S5725

>  <Name> (1,443)
Pempidine

>  <Synonyms> (1,443)
Pyrilene; Perolysen; 1,2,2,6,6-Pentamethylpiperidine

>  <Target> (1,443)
Others

>  <Form> (1,443)
free base

>  <CAS> (1,443)
79-55-0

>  <URL> (1,443)
https://www.selleckchem.com/products/pempidine.html

$$$$
S9331 7-Hydroxy-4-methyl-8-nitrocoumarin.cdx
csChFnd80/03192414582D

 16 17  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
    2.4249    5.6000    0.0000 N   0  3  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
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  5  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
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,444)
4541

>  <Formula> (1,444)
C10H7NO5

>  <MolWeight> (1,444)
221.16628

>  <Cat> (1,444)
S9331

>  <Name> (1,444)
7-Hydroxy-4-methyl-8-nitrocoumarin

>  <Target> (1,444)
Casein Kinase

>  <Form> (1,444)
free base

>  <CAS> (1,444)
19037-69-5

>  <URL> (1,444)
https://www.selleckchem.com/products/7-hydroxy-4-methyl-8-nitrocoumarin.html

$$$$
S9363 Coumarin 151.cdx
csChFnd80/03192414582D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8497    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,445)
4543

>  <Formula> (1,445)
C10H6F3NO2

>  <MolWeight> (1,445)
229.1553496

>  <Cat> (1,445)
S9363

>  <Name> (1,445)
Coumarin 151

>  <Synonyms> (1,445)
7-Amino-4-(trifluoromethyl)coumarin

>  <Target> (1,445)
Others

>  <Form> (1,445)
free base

>  <CAS> (1,445)
53518-15-3

>  <URL> (1,445)
https://www.selleckchem.com/products/coumarin-151.html

$$$$
S9453 2-Undecanol.cdx
csChFnd80/03192414582D

 12 11  0  0  0  0  0  0  0  0999 V2000
   12.1244    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  3  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 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
  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
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,446)
4548

>  <Formula> (1,446)
C11H24O

>  <MolWeight> (1,446)
172.30766

>  <Cat> (1,446)
S9453

>  <Name> (1,446)
2-Undecanol

>  <Synonyms> (1,446)
Methyl nonyl carbinol, 2-Hydroxyundecane, 2-Hendecanol

>  <Target> (1,446)
Others

>  <Form> (1,446)
free base

>  <CAS> (1,446)
1653-30-1

>  <URL> (1,446)
https://www.selleckchem.com/products/2-undecanol.html

$$$$
S5676 Zearalenone.cdx
csChFnd80/03192414582D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6552    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    2.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    2.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    4.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    4.1596    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
    7.3105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3105    2.7698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5323    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5323    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3105    4.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7490    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7490    2.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9657    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9657    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1876    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  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
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,447)
4556

>  <Formula> (1,447)
C18H22O5

>  <MolWeight> (1,447)
318.36428

>  <Cat> (1,447)
S5676

>  <Name> (1,447)
Zearalenone

>  <Synonyms> (1,447)
F2 toxin, RAL

>  <Target> (1,447)
Estrogen/progestogen Receptor

>  <Form> (1,447)
free base

>  <CAS> (1,447)
17924-92-4

>  <URL> (1,447)
https://www.selleckchem.com/products/zearalenone.html

$$$$
GI254023X.cdx
csChFnd80/03192414582D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    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
    3.6373    5.6000    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    3.5000    0.0000 C   0  0  1  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  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    2.8000    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
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 N   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
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 19 20  1  0  0  0  0
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 22 24  1  0  0  0  0
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 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,448)
4559

>  <Formula> (1,448)
C21H33N3O4

>  <MolWeight> (1,448)
391.50442

>  <Cat> (1,448)
S8660

>  <Name> (1,448)
GI254023X

>  <Synonyms> (1,448)
GI 4023, SRI028594

>  <Target> (1,448)
Immunology & Inflammation related

>  <Form> (1,448)
free base

>  <CAS> (1,448)
260264-93-5

>  <URL> (1,448)
http://selleckchem.com/products/gi254023x.html

$$$$
S5678 trans-Zeatin-riboside.cdx
csChFnd80/03192414582D

 25 27  0  0  0  0  0  0  0  0999 V2000
    9.4644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3495    2.8440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.4785    5.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1950    3.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 19  2  0  0  0  0
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 23 25  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,449)
4566

>  <Formula> (1,449)
C15H21N5O5

>  <MolWeight> (1,449)
351.35774

>  <Cat> (1,449)
S5678

>  <Name> (1,449)
trans-Zeatin-riboside

>  <Synonyms> (1,449)
N/A

>  <Target> (1,449)
Adenosine Receptor

>  <CAS> (1,449)
6025-53-2

>  <URL> (1,449)
http://selleckchem.com/products/trans-zeatin-riboside.html

$$$$
S5711 Deracoxib.cdx
csChFnd80/03192414582D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.4928    8.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0681    8.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8556    6.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432    6.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8556    8.9293    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
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
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 12 13  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
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M  END
>  <Mol_ID> (1,450)
4569

>  <Formula> (1,450)
C17H14F3N3O3S

>  <MolWeight> (1,450)
397.3715696

>  <Cat> (1,450)
S5711

>  <Name> (1,450)
Deracoxib

>  <Synonyms> (1,450)
SC-046

>  <Target> (1,450)
COX

>  <Form> (1,450)
free base

>  <CAS> (1,450)
169590-41-4

>  <URL> (1,450)
http://selleckchem.com/products/deracoxib.html

$$$$
S5642 Homovanillic acid.cdx
csChFnd80/03192414582D

 13 13  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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 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
  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
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,451)
4577

>  <Formula> (1,451)
C9H10O4

>  <MolWeight> (1,451)
182.1733

>  <Cat> (1,451)
S5642

>  <Name> (1,451)
Homovanillic acid

>  <Synonyms> (1,451)
Vanillacetic acid

>  <Target> (1,451)
Others

>  <CAS> (1,451)
306-08-1

>  <URL> (1,451)
https://www.selleckchem.com/products/homovanillic-acid.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/03192414582D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1252    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7598    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1975    9.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,452)
4579

>  <Formula> (1,452)
C20H21N3O2

>  <MolWeight> (1,452)
335.39964

>  <Cat> (1,452)
S8049

>  <Name> (1,452)
Tubastatin A

>  <Target> (1,452)
Apoptosis related,Autophagy,HDAC

>  <CAS> (1,452)
1252003-15-8

>  <URL> (1,452)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/03192414582D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.0158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    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> (1,453)
4586

>  <Formula> (1,453)
C17H18Cl2FN3O3

>  <MolWeight> (1,453)
402.2475232

>  <Cat> (1,453)
S4315

>  <Name> (1,453)
Clinafoxacin HCl

>  <Synonyms> (1,453)
N/A

>  <Target> (1,453)
Others

>  <Form> (1,453)
Hydrochloride

>  <CAS> (1,453)
105956-99-8

>  <URL> (1,453)
http://www.selleckchem.com/products/clinafoxacin-hcl.html

$$$$

csChFnd80/03192414582D

 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> (1,454)
4588

>  <Formula> (1,454)
C18H22ClN3O

>  <MolWeight> (1,454)
331.83978

>  <Cat> (1,454)
S4319

>  <Name> (1,454)
Dibenzepine HCl

>  <Synonyms> (1,454)
N/A

>  <Target> (1,454)
Others

>  <Form> (1,454)
hydrochloride

>  <CAS> (1,454)
315-80-0

>  <URL> (1,454)
http://www.selleckchem.com/products/dibenzepine-hcl.html

$$$$

csChFnd80/03192414582D

 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> (1,455)
4589

>  <Formula> (1,455)
C6H17Cl2N3S

>  <MolWeight> (1,455)
234.19028

>  <Cat> (1,455)
S4320

>  <Name> (1,455)
Dimaprit 2HCl

>  <Synonyms> (1,455)
N/A

>  <Target> (1,455)
Histamine Receptor

>  <Form> (1,455)
Dihydrochloride

>  <CAS> (1,455)
23256-33-9

>  <URL> (1,455)
http://www.selleckchem.com/products/dimaprit-2hcl.html

$$$$

csChFnd80/03192414582D

 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> (1,456)
4598

>  <Formula> (1,456)
C20H24N2O4

>  <MolWeight> (1,456)
356.41556

>  <Cat> (1,456)
S4380

>  <Name> (1,456)
Nomifensine Maleate

>  <Synonyms> (1,456)
N/A

>  <Target> (1,456)
Dopamine Receptor

>  <Form> (1,456)
Maleate

>  <CAS> (1,456)
32795-47-4

>  <URL> (1,456)
http://www.selleckchem.com/products/nomifensine-maleate.html

$$$$

csChFnd80/03192414582D

 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> (1,457)
4601

>  <Formula> (1,457)
C17H19N3O4

>  <MolWeight> (1,457)
329.35046

>  <Cat> (1,457)
S4409

>  <Name> (1,457)
Quipazine Maleate

>  <Synonyms> (1,457)
N/A

>  <Target> (1,457)
Others

>  <Form> (1,457)
Maleate

>  <CAS> (1,457)
5786-68-5

>  <URL> (1,457)
http://www.selleckchem.com/products/quipazine-maleate.html

$$$$

csChFnd80/03192414582D

  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> (1,458)
4602

>  <Formula> (1,458)
C6H10O3

>  <MolWeight> (1,458)
130.1418

>  <Cat> (1,458)
S4412

>  <Name> (1,458)
DL-Mevalonic Acid Lactone

>  <Synonyms> (1,458)
DL-Mevalolactone, (¡À)-Mevalonolactone

>  <Target> (1,458)
Others

>  <Form> (1,458)
Free Base

>  <CAS> (1,458)
674-26-0

>  <URL> (1,458)
http://www.selleckchem.com/products/dl-mevalonic-acid-Lactone.html

$$$$

csChFnd80/03192414582D

 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> (1,459)
4603

>  <Formula> (1,459)
C9H11NO2

>  <MolWeight> (1,459)
165.18914

>  <Cat> (1,459)
S4524

>  <Name> (1,459)
2-Ethoxybenzamide

>  <Synonyms> (1,459)
Ethenzamide

>  <Target> (1,459)
Immunology & Inflammation related

>  <Form> (1,459)
Free Base

>  <CAS> (1,459)
938-73-8

>  <URL> (1,459)
http://www.selleckchem.com/products/2-ethoxybenzamide.html

$$$$

csChFnd80/03192414582D

 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> (1,460)
4604

>  <Formula> (1,460)
C8H15NO3

>  <MolWeight> (1,460)
173.2096

>  <Cat> (1,460)
S4534

>  <Name> (1,460)
6-Acetamidohexanoic acid

>  <Synonyms> (1,460)
6-Acetamidocaproic acid

>  <Target> (1,460)
Others

>  <Form> (1,460)
Free Base

>  <CAS> (1,460)
57-08-9

>  <URL> (1,460)
http://www.selleckchem.com/products/6-acetamidohexanoic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,461)
4607

>  <Formula> (1,461)
C9H10O3

>  <MolWeight> (1,461)
166.1739

>  <Cat> (1,461)
S4568

>  <Name> (1,461)
Ethylvanillin

>  <Synonyms> (1,461)
Ethylprotal, Bourbonal, Rhodiarome

>  <Target> (1,461)
Others

>  <Form> (1,461)
Free Base

>  <CAS> (1,461)
121-32-4

>  <URL> (1,461)
http://www.selleckchem.com/products/ethylvanillin.html

$$$$

csChFnd80/03192414582D

  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> (1,462)
4616

>  <Formula> (1,462)
C6H8O3

>  <MolWeight> (1,462)
128.12592

>  <Cat> (1,462)
S5178

>  <Name> (1,462)
4-Hydroxy-2,5-dimethyl-3(2H)furanone

>  <Synonyms> (1,462)
furaneol, HDMF

>  <Target> (1,462)
Others

>  <Form> (1,462)
Free Base

>  <CAS> (1,462)
3658-77-3

>  <URL> (1,462)
http://www.selleckchem.com/products/4-hydroxy-2-5-dimethyl-3-2h-furanone.html

$$$$

csChFnd80/03192414582D

 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> (1,463)
4618

>  <Formula> (1,463)
C18H21ClN2O4S

>  <MolWeight> (1,463)
396.88834

>  <Cat> (1,463)
S5182

>  <Name> (1,463)
GSK4112

>  <Synonyms> (1,463)
N/A

>  <Target> (1,463)
Others

>  <Form> (1,463)
Free Base

>  <CAS> (1,463)
1216744-19-2

>  <URL> (1,463)
http://www.selleckchem.com/products/gsk4112.html

$$$$

csChFnd80/03192414582D

  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> (1,464)
4627

>  <Formula> (1,464)
C6H11NO2

>  <MolWeight> (1,464)
129.15704

>  <Cat> (1,464)
S5612

>  <Name> (1,464)
Isonipecotic acid

>  <Synonyms> (1,464)
4-Piperidinecarboxylic acid, 4-Carboxypiperidine, Hexahydroisonicotinic acid

>  <Target> (1,464)
GABA Receptor

>  <Form> (1,464)
Free Base

>  <CAS> (1,464)
498-94-2

>  <URL> (1,464)
http://www.selleckchem.com/products/isonipecotic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,465)
4628

>  <Formula> (1,465)
C3H4N2OS

>  <MolWeight> (1,465)
116.14166

>  <Cat> (1,465)
S5613

>  <Name> (1,465)
2-Thiohydantoin

>  <Synonyms> (1,465)
N/A

>  <Target> (1,465)
Others

>  <Form> (1,465)
Free Base

>  <CAS> (1,465)
503-87-7

>  <URL> (1,465)
http://www.selleckchem.com/products/2-thiohydantoin.html

$$$$

csChFnd80/03192414582D

 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> (1,466)
4641

>  <Formula> (1,466)
C15H14O3

>  <MolWeight> (1,466)
242.26986

>  <Cat> (1,466)
S5684

>  <Name> (1,466)
Lapachol

>  <Synonyms> (1,466)
Tecomin, CI75490, Bethabarra wood, Greenhartin

>  <Target> (1,466)
Antiviral

>  <Form> (1,466)
Free Base

>  <CAS> (1,466)
84-79-7

>  <URL> (1,466)
http://www.selleckchem.com/products/lapachol.html

$$$$

csChFnd80/03192414582D

 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
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 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,467)
4643

>  <Formula> (1,467)
C15H8N2O2

>  <MolWeight> (1,467)
248.23622

>  <Cat> (1,467)
S5686

>  <Name> (1,467)
Tryptanthrin

>  <Synonyms> (1,467)
N/A

>  <Target> (1,467)
Immunology & Inflammation related

>  <Form> (1,467)
Free Base

>  <CAS> (1,467)
13220-57-0

>  <URL> (1,467)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/03192414582D

 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
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    1.2187    2.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  2  5  1  0  0  0  0
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 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> (1,468)
4644

>  <Formula> (1,468)
C10H13N5

>  <MolWeight> (1,468)
203.24372

>  <Cat> (1,468)
S5690

>  <Name> (1,468)
Triacanthine

>  <Synonyms> (1,468)
N/A

>  <Target> (1,468)
Others

>  <Form> (1,468)
Free Base

>  <CAS> (1,468)
2365-40-4

>  <URL> (1,468)
http://www.selleckchem.com/products/triacanthine.html

$$$$

csChFnd80/03192414582D

 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
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 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,469)
4645

>  <Formula> (1,469)
C12H20O2

>  <MolWeight> (1,469)
196.286

>  <Cat> (1,469)
S5691

>  <Name> (1,469)
Terpinyl Acetate

>  <Synonyms> (1,469)
alpha-Terpinyl acetate

>  <Target> (1,469)
Others

>  <Form> (1,469)
Acetate

>  <CAS> (1,469)
80-26-2

>  <URL> (1,469)
http://www.selleckchem.com/products/terpinyl-acetate.html

$$$$

csChFnd80/03192414582D

 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
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    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
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    3.3961    9.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 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> (1,470)
4649

>  <Formula> (1,470)
C16H16N4O2S2

>  <MolWeight> (1,470)
360.45384

>  <Cat> (1,470)
S5696

>  <Name> (1,470)
JNJ0966

>  <Synonyms> (1,470)
N/A

>  <Target> (1,470)
MMP

>  <Form> (1,470)
Free Base

>  <CAS> (1,470)
315705-75-0

>  <URL> (1,470)
http://www.selleckchem.com/products/jnj0966.html

$$$$

csChFnd80/03192414582D

 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
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    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
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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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
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  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
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  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,471)
4675

>  <Formula> (1,471)
C8H12ClNO3

>  <MolWeight> (1,471)
205.63878

>  <Cat> (1,471)
S5750

>  <Name> (1,471)
DL-Norepinephrine hydrochloride

>  <Synonyms> (1,471)
noradrenaline hydrochloride

>  <Target> (1,471)
Adrenergic Receptor

>  <Form> (1,471)
hydrochloride

>  <CAS> (1,471)
55-27-6

>  <URL> (1,471)
http://www.selleckchem.com/products/dl-norepinephrine-hydrochloride.html

$$$$

csChFnd80/03192414582D

 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
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    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
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  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
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  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
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M  END
>  <Mol_ID> (1,472)
4676

>  <Formula> (1,472)
C12H12N2

>  <MolWeight> (1,472)
184.23708

>  <Cat> (1,472)
S5752

>  <Name> (1,472)
Abametapir

>  <Synonyms> (1,472)
HA-44, BRN 0123183

>  <Target> (1,472)
MMP

>  <Form> (1,472)
Free Base

>  <CAS> (1,472)
1762-34-1

>  <URL> (1,472)
http://www.selleckchem.com/products/abametapir.html

$$$$

csChFnd80/03192414582D

 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
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  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,473)
4677

>  <Formula> (1,473)
C24H19FN2O3

>  <MolWeight> (1,473)
402.4176632

>  <Cat> (1,473)
S5753

>  <Name> (1,473)
Setipiprant (ACT-129968)

>  <Synonyms> (1,473)
KYTH-105

>  <Target> (1,473)
Prostaglandin Receptor

>  <Form> (1,473)
Free Base

>  <CAS> (1,473)
866460-33-5

>  <URL> (1,473)
http://www.selleckchem.com/products/act-129968-setipiprant.html

$$$$

csChFnd80/03192414582D

 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> (1,474)
4679

>  <Formula> (1,474)
C11H14O2

>  <MolWeight> (1,474)
178.22766

>  <Cat> (1,474)
S5755

>  <Name> (1,474)
Methyl Eugenol

>  <Synonyms> (1,474)
4-allylveratrole, eugenyl methyl ether, O-methyleugenol

>  <Target> (1,474)
Others

>  <Form> (1,474)
Free Base

>  <CAS> (1,474)
93-15-2

>  <URL> (1,474)
http://www.selleckchem.com/products/methyl-eugenol.html

$$$$

csChFnd80/03192414582D

 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> (1,475)
4682

>  <Formula> (1,475)
C10H10O3

>  <MolWeight> (1,475)
178.1846

>  <Cat> (1,475)
S5758

>  <Name> (1,475)
2-Methoxycinnamic acid

>  <Synonyms> (1,475)
AI3-11206

>  <Target> (1,475)
Others

>  <Form> (1,475)
Free Base

>  <CAS> (1,475)
6099-03-2

>  <URL> (1,475)
http://www.selleckchem.com/products/2-methoxycinnamic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,476)
4684

>  <Formula> (1,476)
C10H7ClO3

>  <MolWeight> (1,476)
210.61378

>  <Cat> (1,476)
S5760

>  <Name> (1,476)
6-Chloro-7-hydroxy-4-methylcoumarin

>  <Synonyms> (1,476)
N/A

>  <Target> (1,476)
Others

>  <Form> (1,476)
Free Base

>  <CAS> (1,476)
19492-02-5

>  <URL> (1,476)
http://www.selleckchem.com/products/6-chloro-7-hydroxy-4-methylcoumarin.html

$$$$

csChFnd80/03192414582D

 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
    0.0000    4.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4058    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,477)
4688

>  <Formula> (1,477)
C22H21N3O2

>  <MolWeight> (1,477)
359.42104

>  <Cat> (1,477)
S5764

>  <Name> (1,477)
YM 90709

>  <Synonyms> (1,477)
N/A

>  <Target> (1,477)
IL Receptor,Interleukins

>  <Form> (1,477)
Free Base

>  <CAS> (1,477)
163769-88-8

>  <URL> (1,477)
http://www.selleckchem.com/products/ym-90709.html

$$$$

csChFnd80/03192414582D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,478)
4694

>  <Formula> (1,478)
C6H11NOS2

>  <MolWeight> (1,478)
177.28764

>  <Cat> (1,478)
S5771

>  <Name> (1,478)
Sulforaphane

>  <Synonyms> (1,478)
N/A

>  <Target> (1,478)
HDAC,Heme Oxygenase,NF-¦ÊB,Nrf2,ROS

>  <Form> (1,478)
Free Base

>  <CAS> (1,478)
4478-93-7

>  <URL> (1,478)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/03192414582D

 22 24  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
    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
   10.9117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    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
    7.2745    2.0999    0.0000 N   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
    3.6373    2.7999    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
    2.4249    4.8999    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
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7001    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
    2.4249    0.7000    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 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
  9 10  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 12 21  2  0  0  0  0
 16 21  1  0  0  0  0
 13 22  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,479)
4695

>  <Formula> (1,479)
C17H13N3O2

>  <MolWeight> (1,479)
291.30402

>  <Cat> (1,479)
S5772

>  <Name> (1,479)
AS-8351

>  <Synonyms> (1,479)
N/A

>  <Target> (1,479)
Histone Demethylase

>  <Form> (1,479)
Free Base

>  <CAS> (1,479)
796-42-9

>  <URL> (1,479)
http://www.selleckchem.com/products/as-8351.html

$$$$

csChFnd80/03192414582D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0422    4.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    3.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    1.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    1.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    3.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    4.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    5.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    3.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4670    4.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6859    3.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8990    4.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8990    5.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6909    6.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4796    5.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    6.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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ROR

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>  <CAS> (1,480)
1246525-60-9

>  <URL> (1,480)
http://www.selleckchem.com/products/sr1078.html

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csChFnd80/03192414582D

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N/A

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p53

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hydrobromide

>  <CAS> (1,481)
511296-88-1

>  <URL> (1,481)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

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csChFnd80/03192414582D

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PKD

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Free Base

>  <CAS> (1,482)
638156-11-3

>  <URL> (1,482)
http://www.selleckchem.com/products/cid-2011756.html

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csChFnd80/03192414582D

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VEGFR

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453562-69-1

>  <URL> (1,483)
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  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> (1,484)
4710

>  <Formula> (1,484)
C26H43NO5

>  <MolWeight> (1,484)
449.62332

>  <Cat> (1,484)
S5794

>  <Name> (1,484)
Glycochenodeoxycholic acid

>  <Synonyms> (1,484)
Glycochenodeoxycholate, Chenodeoxycholylglycine, Glycine chenodeoxycholate

>  <Target> (1,484)
Others

>  <Form> (1,484)
Free Base

>  <CAS> (1,484)
640-79-9

>  <URL> (1,484)
http://www.selleckchem.com/products/glycochenodeoxycholic-acid.html

$$$$

csChFnd80/03192414582D

 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
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  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> (1,485)
4712

>  <Formula> (1,485)
C15H11Cl2NO3

>  <MolWeight> (1,485)
324.15874

>  <Cat> (1,485)
S5800

>  <Name> (1,485)
Alda 1

>  <Synonyms> (1,485)
N/A

>  <Target> (1,485)
Dehydrogenase

>  <Form> (1,485)
Free Base

>  <CAS> (1,485)
349438-38-6

>  <URL> (1,485)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/03192414582D

 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
    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
  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
 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
  2  9  1  1  0  0  0
  5 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,486)
4713

>  <Formula> (1,486)
C8H15N3O4

>  <MolWeight> (1,486)
217.2224

>  <Cat> (1,486)
S5801

>  <Name> (1,486)
Ala-Gln

>  <Synonyms> (1,486)
l-alanyl-l-glutamine

>  <Target> (1,486)
Others

>  <Form> (1,486)
Free Base

>  <CAS> (1,486)
39537-23-0

>  <URL> (1,486)
http://www.selleckchem.com/products/ala-gln.html

$$$$

csChFnd80/03192414582D

 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
    0.0000    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    4.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    6.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    1.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    3.4810    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
  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> (1,487)
4715

>  <Formula> (1,487)
C14H9NO4

>  <MolWeight> (1,487)
255.22556

>  <Cat> (1,487)
S5803

>  <Name> (1,487)
Alrestatin

>  <Synonyms> (1,487)
N/A

>  <Target> (1,487)
Aldose Reductase

>  <Form> (1,487)
Free Base

>  <CAS> (1,487)
51411-04-2

>  <URL> (1,487)
http://www.selleckchem.com/products/alrestatin.html

$$$$

csChFnd80/03192414582D

 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
    2.4247    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  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> (1,488)
4716

>  <Formula> (1,488)
C5H10N2O2S

>  <MolWeight> (1,488)
162.2101

>  <Cat> (1,488)
S5804

>  <Name> (1,488)
N-Acetylcysteine amide

>  <Synonyms> (1,488)
N/A

>  <Target> (1,488)
HIF,Immunology & Inflammation related,NF-¦ÊB,ROS

>  <Form> (1,488)
Free Base

>  <CAS> (1,488)
38520-57-9

>  <URL> (1,488)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/03192414582D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.3472    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3472    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1113    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5626    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5626    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7919    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8821    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    2.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0036    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4590    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    2.1056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    4.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2054    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
 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> (1,489)
4718

>  <Formula> (1,489)
C20H26N2O3

>  <MolWeight> (1,489)
342.43204

>  <Cat> (1,489)
S5806

>  <Name> (1,489)
Cilostamide

>  <Synonyms> (1,489)
OPC 3689

>  <Target> (1,489)
PDE

>  <Form> (1,489)
Free Base

>  <CAS> (1,489)
68550-75-4

>  <URL> (1,489)
http://www.selleckchem.com/products/cilostamide.html

$$$$

csChFnd80/03192414582D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0262    2.8354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350    4.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174    1.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8553    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   11.2706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8189    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    9.8706    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2335    2.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    3.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4510    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233    0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    4.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912    1.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    2.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6481    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6583    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305    0.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    1.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350    9.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    9.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0729    0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
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 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 17  2  0  0  0  0
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 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
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PLK

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173529-10-7

>  <URL> (1,490)
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UF010

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N/A

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HDAC

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Free Base

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537672-41-6

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HOE-642

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Sodium Channel

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Free Base

>  <CAS> (1,492)
159138-80-4

>  <URL> (1,492)
http://www.selleckchem.com/products/cariporide.html

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SFRP,Wnt/beta-catenin

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Free Base

>  <CAS> (1,493)
915759-45-4

>  <URL> (1,493)
http://www.selleckchem.com/products/way-316606.html

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PPAR

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1014691-61-2

>  <URL> (1,494)
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  7 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,495)
4728

>  <Formula> (1,495)
C21H16FN7O

>  <MolWeight> (1,495)
401.3964432

>  <Cat> (1,495)
S5818

>  <Name> (1,495)
acalisib (GS-9820)

>  <Synonyms> (1,495)
CAL-120

>  <Target> (1,495)
PI3K

>  <Form> (1,495)
Free Base

>  <CAS> (1,495)
870281-34-8

>  <URL> (1,495)
http://www.selleckchem.com/products/acalisib-gs-9820.html

$$$$

csChFnd80/03192414582D

 31 33  0  0  0  0  0  0  0  0999 V2000
   15.7617    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    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4871    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
    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
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 11  1  0  0  0  0
 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
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 18 26  1  0  0  0  0
 10 14  1  0  0  0  0
  9 10  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,496)
4729

>  <Formula> (1,496)
C25H29N3O3

>  <MolWeight> (1,496)
419.51606

>  <Cat> (1,496)
S5819

>  <Name> (1,496)
MRE-269 (ACT-333679)

>  <Synonyms> (1,496)
N/A

>  <Target> (1,496)
Prostaglandin Receptor

>  <Form> (1,496)
Free Base

>  <CAS> (1,496)
475085-57-5

>  <URL> (1,496)
http://www.selleckchem.com/products/mre-269-act-333679.html

$$$$

csChFnd80/03192414582D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4255    7.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    8.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    6.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    6.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    9.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    9.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    4.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    7.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    6.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    8.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   10.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    4.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    9.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    8.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4850    9.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6975    8.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,497)
4732

>  <Formula> (1,497)
C19H20O4

>  <MolWeight> (1,497)
312.3597

>  <Cat> (1,497)
S5822

>  <Name> (1,497)
Butyl benzyl phthalate

>  <Synonyms> (1,497)
BBP; 1,2-benzenedicarboxylic acid; butyl phenylmethyl ester

>  <Target> (1,497)
Others

>  <Form> (1,497)
Free Base

>  <CAS> (1,497)
85-68-7

>  <URL> (1,497)
http://www.selleckchem.com/products/butyl-benzyl-phthalate.html

$$$$

csChFnd80/03192414582D

  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> (1,498)
4733

>  <Formula> (1,498)
C5H7NO3

>  <MolWeight> (1,498)
129.11398

>  <Cat> (1,498)
S5823

>  <Name> (1,498)
L-Pyroglutamic acid

>  <Synonyms> (1,498)
L-pyroglutamate, 5-Oxoproline, pidolic acid

>  <Target> (1,498)
Others

>  <Form> (1,498)
Free Base

>  <CAS> (1,498)
98-79-3

>  <URL> (1,498)
http://www.selleckchem.com/products/l-pyroglutamic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,499)
4734

>  <Formula> (1,499)
C9H10O

>  <MolWeight> (1,499)
134.1751

>  <Cat> (1,499)
S5824

>  <Name> (1,499)
Cinnamyl alcohol

>  <Synonyms> (1,499)
N/A

>  <Target> (1,499)
PPAR

>  <Form> (1,499)
Free Base

>  <CAS> (1,499)
104-54-1

>  <URL> (1,499)
http://www.selleckchem.com/products/cinnamyl-alcohol.html

$$$$

csChFnd80/03192414582D

 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> (1,500)
4735

>  <Formula> (1,500)
C12H14O4

>  <MolWeight> (1,500)
222.23716

>  <Cat> (1,500)
S5826

>  <Name> (1,500)
Monobutyl phthalate

>  <Synonyms> (1,500)
N/A

>  <Target> (1,500)
Others

>  <Form> (1,500)
Free Base

>  <CAS> (1,500)
131-70-4

>  <URL> (1,500)
http://www.selleckchem.com/products/monobutyl-phthalate.html

$$$$

csChFnd80/03192414582D

  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> (1,501)
4737

>  <Formula> (1,501)
C6H10O3

>  <MolWeight> (1,501)
130.1418

>  <Cat> (1,501)
S6024

>  <Name> (1,501)
Ethyl acetoacetate

>  <Synonyms> (1,501)
N/A

>  <Target> (1,501)
Others

>  <Form> (1,501)
Free Base

>  <CAS> (1,501)
141-97-9

>  <URL> (1,501)
https://www.selleckchem.com/products/ethyl-acetoacetate.html

$$$$

csChFnd80/03192414582D

 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> (1,502)
4738

>  <Formula> (1,502)
C17H34O4

>  <MolWeight> (1,502)
302.44946

>  <Cat> (1,502)
S5829

>  <Name> (1,502)
Monomyristin

>  <Synonyms> (1,502)
Glyceryl myristate; 2,3-Dihydroxypropyl tetradecanoate

>  <Target> (1,502)
Fungal

>  <Form> (1,502)
Free Base

>  <CAS> (1,502)
589-68-4

>  <URL> (1,502)
http://www.selleckchem.com/products/monomyristin.html

$$$$

csChFnd80/03192414582D

 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> (1,503)
4739

>  <Formula> (1,503)
C5H10O5

>  <MolWeight> (1,503)
150.1299

>  <Cat> (1,503)
S5830

>  <Name> (1,503)
L-Xylose

>  <Synonyms> (1,503)
N/A

>  <Target> (1,503)
Others

>  <Form> (1,503)
Free Base

>  <CAS> (1,503)
609-06-3

>  <URL> (1,503)
http://www.selleckchem.com/products/l-xylose.html

$$$$

csChFnd80/03192414582D

 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> (1,504)
4740

>  <Formula> (1,504)
C7H8O3

>  <MolWeight> (1,504)
140.13662

>  <Cat> (1,504)
S5831

>  <Name> (1,504)
Furfuryl acetate

>  <Synonyms> (1,504)
Furan-2-ylmethyl acetate, 2-Furanmethanol acetate, 2-Acetoxymethylfuran

>  <Target> (1,504)
Others

>  <Form> (1,504)
Free Base

>  <CAS> (1,504)
623-17-6

>  <URL> (1,504)
http://www.selleckchem.com/products/furfuryl-acetate.html

$$$$

csChFnd80/03192414582D

  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> (1,505)
4741

>  <Formula> (1,505)
C5H5NO2

>  <MolWeight> (1,505)
111.0987

>  <Cat> (1,505)
S5832

>  <Name> (1,505)
Pyrrole-2-carboxylic acid

>  <Synonyms> (1,505)
2-Pyrrolecarboxylic acid

>  <Target> (1,505)
Others

>  <Form> (1,505)
Free Base

>  <CAS> (1,505)
634-97-9

>  <URL> (1,505)
http://www.selleckchem.com/products/pyrrole-2-carboxylic-acid.html

$$$$

csChFnd80/03192414582D

 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
    4.8782    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    5.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    5.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    6.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    5.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031    2.9547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1528    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2992    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6686    2.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3686    3.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4318    4.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2380    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7229    6.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0544    6.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3454    8.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3050    9.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9736    8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6825    7.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3706    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,506)
4742

>  <Formula> (1,506)
C24H29N5O3

>  <MolWeight> (1,506)
435.51876

>  <Cat> (1,506)
S8772

>  <Name> (1,506)
LY 3200882

>  <Synonyms> (1,506)
N/A

>  <Target> (1,506)
TGF-beta/Smad

>  <Form> (1,506)
Free Base

>  <CAS> (1,506)
1898283-02-7

>  <URL> (1,506)
http://www.selleckchem.com/products/ly3200882.html

$$$$

csChFnd80/03192414582D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,507)
4743

>  <Formula> (1,507)
C15H16N2O2

>  <MolWeight> (1,507)
256.29974

>  <Cat> (1,507)
S8773

>  <Name> (1,507)
TH34

>  <Synonyms> (1,507)
N/A

>  <Target> (1,507)
HDAC

>  <Form> (1,507)
Free Base

>  <CAS> (1,507)
2196203-96-8

>  <URL> (1,507)
http://www.selleckchem.com/products/th34.html

$$$$

csChFnd80/03192414582D

 29 33  0  0  0  0  0  0  0  0999 V2000
    5.2594    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6842    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6842    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    5.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    9.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091   10.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216    9.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 18 13  1  0  0  0  0
 11 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 11  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,508)
4744

>  <Formula> (1,508)
C24H24N4O

>  <MolWeight> (1,508)
384.47356

>  <Cat> (1,508)
S8775

>  <Name> (1,508)
HS-1371

>  <Synonyms> (1,508)
N/A

>  <Target> (1,508)
RIP kinase

>  <Form> (1,508)
Free Base

>  <CAS> (1,508)
2158197-70-5

>  <URL> (1,508)
http://www.selleckchem.com/products/hs-1371.html

$$$$

csChFnd80/03192414582D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 20 14  1  0  0  0  0
 17 21  1  0  0  0  0
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 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,509)
4745

>  <Formula> (1,509)
C18H13F2N3O3S

>  <MolWeight> (1,509)
389.3759264

>  <Cat> (1,509)
S8776

>  <Name> (1,509)
WM-1119

>  <Synonyms> (1,509)
N/A

>  <Target> (1,509)
Histone Acetyltransferase

>  <Form> (1,509)
Free Base

>  <CAS> (1,509)
2055397-28-7

>  <URL> (1,509)
http://www.selleckchem.com/products/wm-1119.html

$$$$

csChFnd80/03192414582D

 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
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M  END
>  <Mol_ID> (1,510)
4747

>  <Formula> (1,510)
C19H21N3O3S

>  <MolWeight> (1,510)
371.45334

>  <Cat> (1,510)
S8789

>  <Name> (1,510)
SSE15206

>  <Synonyms> (1,510)
N/A

>  <Target> (1,510)
Microtubule Associated

>  <Form> (1,510)
Free Base

>  <CAS> (1,510)
1370046-40-4

>  <URL> (1,510)
http://www.selleckchem.com/products/sse15206.html

$$$$

csChFnd80/03192414582D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 13  8  2  0  0  0  0
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M  END
>  <Mol_ID> (1,511)
4751

>  <Formula> (1,511)
C17H13ClN2O3

>  <MolWeight> (1,511)
328.74972

>  <Cat> (1,511)
S8813

>  <Name> (1,511)
LIT-927

>  <Synonyms> (1,511)
N/A

>  <Target> (1,511)
CXCR

>  <Form> (1,511)
Free Base

>  <CAS> (1,511)
2172879-52-4

>  <URL> (1,511)
http://www.selleckchem.com/products/lit-927.html

$$$$

csChFnd80/03192414582D

 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> (1,512)
4753

>  <Formula> (1,512)
C24H28O4

>  <MolWeight> (1,512)
380.47672

>  <Cat> (1,512)
S9201

>  <Name> (1,512)
Levistilide A

>  <Synonyms> (1,512)
Diligustilide

>  <Target> (1,512)
P-gp

>  <Form> (1,512)
Free Base

>  <CAS> (1,512)
88182-33-6

>  <URL> (1,512)
http://www.selleckchem.com/products/levistilide-a.html

$$$$

csChFnd80/03192414582D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,513)
4755

>  <Formula> (1,513)
C13H10O3

>  <MolWeight> (1,513)
214.2167

>  <Cat> (1,513)
S9355

>  <Name> (1,513)
2,4'-Dihydroxybenzophenone

>  <Synonyms> (1,513)
N/A

>  <Target> (1,513)
Others

>  <Form> (1,513)
Free Base

>  <CAS> (1,513)
606-12-2

>  <URL> (1,513)
http://www.selleckchem.com/products/2-4-dihydroxybenzophenone.html

$$$$

csChFnd80/03192414582D

 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
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    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> (1,514)
4756

>  <Formula> (1,514)
C15H10O4

>  <MolWeight> (1,514)
254.2375

>  <Cat> (1,514)
S9356

>  <Name> (1,514)
7,8-Dihydroxy-4-phenylcoumarin

>  <Synonyms> (1,514)
N/A

>  <Target> (1,514)
Others

>  <Form> (1,514)
Free Base

>  <CAS> (1,514)
842-01-3

>  <URL> (1,514)
http://www.selleckchem.com/products/7-8-dihydroxy-4-phenylcoumarin.html

$$$$

csChFnd80/03192414582D

 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> (1,515)
4757

>  <Formula> (1,515)
C10H15I

>  <MolWeight> (1,515)
262.13057

>  <Cat> (1,515)
S9371

>  <Name> (1,515)
1-Iodoadamantane

>  <Synonyms> (1,515)
Adamantyl iodide

>  <Target> (1,515)
Others

>  <Form> (1,515)
Free Base

>  <CAS> (1,515)
768-93-4

>  <URL> (1,515)
http://www.selleckchem.com/products/1-iodoadamantane.html

$$$$

csChFnd80/03192414582D

 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> (1,516)
4759

>  <Formula> (1,516)
C6H6N2O2

>  <MolWeight> (1,516)
138.12404

>  <Cat> (1,516)
S9449

>  <Name> (1,516)
Urocanic acid

>  <Synonyms> (1,516)
N/A

>  <Target> (1,516)
Others

>  <Form> (1,516)
Free Base

>  <CAS> (1,516)
104-98-3

>  <URL> (1,516)
http://www.selleckchem.com/products/urocanic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,517)
4761

>  <Formula> (1,517)
C11H20O2

>  <MolWeight> (1,517)
184.2753

>  <Cat> (1,517)
S9452

>  <Name> (1,517)
10-Undecenoic acid

>  <Synonyms> (1,517)
N/A

>  <Target> (1,517)
Others

>  <Form> (1,517)
Free Base

>  <CAS> (1,517)
112-38-9

>  <URL> (1,517)
http://www.selleckchem.com/products/10-undecenoic-acid.html

$$$$

csChFnd80/03192414582D

 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
    6.0622    3.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    1.7641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2166    2.4641    0.0000 C   0  0  0  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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 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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 20 22  1  1  0  0  0
 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> (1,518)
4778

>  <Formula> (1,518)
C17H26O11

>  <MolWeight> (1,518)
406.38174

>  <Cat> (1,518)
S9474

>  <Name> (1,518)
Acetylharpagide

>  <Synonyms> (1,518)
N/A

>  <Target> (1,518)
Immunology & Inflammation related

>  <Form> (1,518)
Free Base

>  <CAS> (1,518)
6926-14-3

>  <URL> (1,518)
http://www.selleckchem.com/products/acetylharpagide.html

$$$$

csChFnd80/03192414582D

 38 43  0  0  0  0  0  0  0  0999 V2000
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   10.3384    4.2002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  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> (1,519)
4779

>  <Formula> (1,519)
C27H45NO2

>  <MolWeight> (1,519)
415.6517

>  <Cat> (1,519)
S9475

>  <Name> (1,519)
Hupehenine

>  <Synonyms> (1,519)
N/A

>  <Target> (1,519)
AChR

>  <Form> (1,519)
Free Base

>  <CAS> (1,519)
98243-57-3

>  <URL> (1,519)
http://www.selleckchem.com/products/hupehenine.html

$$$$

csChFnd80/03192414582D

 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
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    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
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  5  7  1  0  0  0  0
  8 12  1  6  0  0  0
  3  4  1  0  0  0  0
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  6  7  1  0  0  0  0
  8 14  1  1  0  0  0
  2  3  1  0  0  0  0
 14 15  1  0  0  0  0
 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> (1,520)
4780

>  <Formula> (1,520)
C16H25NO2

>  <MolWeight> (1,520)
263.3752

>  <Cat> (1,520)
S9476

>  <Name> (1,520)
Dendrobine

>  <Synonyms> (1,520)
N/A

>  <Target> (1,520)
Others

>  <Form> (1,520)
Free Base

>  <CAS> (1,520)
2115-91-5

>  <URL> (1,520)
https://www.selleckchem.com/products/dendrobine.html

$$$$

csChFnd80/03192414582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6335    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4693    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,521)
4782

>  <Formula> (1,521)
C10H12O2

>  <MolWeight> (1,521)
164.20108

>  <Cat> (1,521)
S9480

>  <Name> (1,521)
Raspberry Ketone

>  <Synonyms> (1,521)
p-Hydroxybenzyl acetone, Frambinone, Oxyphenylon, Rheosmin, Rasketone

>  <Target> (1,521)
PPAR

>  <Form> (1,521)
Free Base

>  <CAS> (1,521)
5471-51-2

>  <URL> (1,521)
http://www.selleckchem.com/products/raspberry-ketone.html

$$$$

csChFnd80/03192414582D

 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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    4.8204    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
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  7  8  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 13 24  1  6  0  0  0
  9  8  1  1  0  0  0
  4  7  1  0  0  0  0
 18 29  1  1  0  0  0
M  END
>  <Mol_ID> (1,522)
4783

>  <Formula> (1,522)
C22H32O6

>  <MolWeight> (1,522)
392.48588

>  <Cat> (1,522)
S9481

>  <Name> (1,522)
Blinin

>  <Synonyms> (1,522)
N/A

>  <Target> (1,522)
Others

>  <Form> (1,522)
Free Base

>  <CAS> (1,522)
125675-09-4

>  <URL> (1,522)
http://www.selleckchem.com/products/blinin.html

$$$$

csChFnd80/03192414582D

 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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    3.6414    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0662    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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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> (1,523)
4784

>  <Formula> (1,523)
C10H10O2

>  <MolWeight> (1,523)
162.1852

>  <Cat> (1,523)
S9482

>  <Name> (1,523)
2-methoxycinnamaldehyde

>  <Synonyms> (1,523)
O-methoxycinnamaldehyde

>  <Target> (1,523)
Others

>  <Form> (1,523)
Free Base

>  <CAS> (1,523)
1504-74-1

>  <URL> (1,523)
http://www.selleckchem.com/products/2-methoxycinnamaldehyde.html

$$$$

csChFnd80/03192414582D

 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
    4.8549    4.9030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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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 18  5  1  0  0  0  0
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 11  9  1  0  0  0  0
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 31 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,524)
4787

>  <Formula> (1,524)
C24H28O7

>  <MolWeight> (1,524)
428.47492

>  <Cat> (1,524)
S9487

>  <Name> (1,524)
Praeruptorin C

>  <Synonyms> (1,524)
N/A

>  <Target> (1,524)
Others

>  <Form> (1,524)
Free Base

>  <CAS> (1,524)
72463-77-5

>  <URL> (1,524)
http://www.selleckchem.com/products/praeruptorin-c.html

$$$$

csChFnd80/03192414582D

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 21 22  1  0  0  0  0
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 11 24  1  6  0  0  0
M  END
>  <Mol_ID> (1,525)
4789

>  <Formula> (1,525)
C20H24O4

>  <MolWeight> (1,525)
328.40216

>  <Cat> (1,525)
S9491

>  <Name> (1,525)
(+)-Guaiacin

>  <Synonyms> (1,525)
N/A

>  <Target> (1,525)
Others

>  <Form> (1,525)
Free Base

>  <CAS> (1,525)
88547-66-4

>  <URL> (1,525)
http://www.selleckchem.com/products/guaiacin.html

$$$$

csChFnd80/03192414582D

 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
  9 18  1  0  0  0  0
 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
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 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,526)
4790

>  <Formula> (1,526)
C20H34O3

>  <MolWeight> (1,526)
322.48216

>  <Cat> (1,526)
S9494

>  <Name> (1,526)
Darutigenol

>  <Synonyms> (1,526)
N/A

>  <Target> (1,526)
Others

>  <Form> (1,526)
Free Base

>  <CAS> (1,526)
5940-00-1

>  <URL> (1,526)
http://www.selleckchem.com/products/darutigenol.html

$$$$

csChFnd80/03192414582D

 38 42  0  0  0  0  0  0  0  0999 V2000
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 11  1  1  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  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
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 25 15  1  0  0  0  0
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 27 20  1  0  0  0  0
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M  END
>  <Mol_ID> (1,527)
4798

>  <Formula> (1,527)
C30H48O5

>  <MolWeight> (1,527)
488.69912

>  <Cat> (1,527)
S9514

>  <Name> (1,527)
Rotundic acid

>  <Synonyms> (1,527)
Rutundic acid

>  <Target> (1,527)
Akt,mTOR,p38 MAPK

>  <Form> (1,527)
Free Base

>  <CAS> (1,527)
20137-37-5

>  <URL> (1,527)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/03192414582D

 18 20  0  0  0  0  0  0  0  0999 V2000
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 12  1  1  0  0  0  0
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  6  7  1  0  0  0  0
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 10  9  1  0  0  0  0
  9 16  1  6  0  0  0
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M  END
>  <Mol_ID> (1,528)
4801

>  <Formula> (1,528)
C15H22O2

>  <MolWeight> (1,528)
234.33398

>  <Cat> (1,528)
S9554

>  <Name> (1,528)
Bakkenolide A

>  <Synonyms> (1,528)
Fukinanolid

>  <Target> (1,528)
Others

>  <Form> (1,528)
Free Base

>  <CAS> (1,528)
19906-72-0

>  <URL> (1,528)
http://www.selleckchem.com/products/bakkenolide-a.html

$$$$

csChFnd80/03192414582D

 16 18  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,529)
4802

>  <Formula> (1,529)
C12H8O4

>  <MolWeight> (1,529)
216.18952

>  <Cat> (1,529)
S9557

>  <Name> (1,529)
Isobergapten

>  <Synonyms> (1,529)
N/A

>  <Target> (1,529)
Others

>  <Form> (1,529)
Free Base

>  <CAS> (1,529)
482-48-4

>  <URL> (1,529)
https://www.selleckchem.com/products/isobergapten.html

$$$$

csChFnd80/03192414582D

 24 26  0  0  0  0  0  0  0  0999 V2000
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    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (1,530)
4805

>  <Formula> (1,530)
C18H19NO5

>  <MolWeight> (1,530)
329.34716

>  <Cat> (1,530)
S9563

>  <Name> (1,530)
Evodine

>  <Synonyms> (1,530)
N/A

>  <Target> (1,530)
P-gp

>  <Form> (1,530)
Free Base

>  <CAS> (1,530)
6989-38-4

>  <URL> (1,530)
http://www.selleckchem.com/products/evodine.html

$$$$

csChFnd80/03192414582D

 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> (1,531)
4809

>  <Formula> (1,531)
C8H13NO

>  <MolWeight> (1,531)
139.19492

>  <Cat> (1,531)
S5687

>  <Name> (1,531)
Tropinone

>  <Synonyms> (1,531)
3-Tropinone

>  <Target> (1,531)
Others

>  <Form> (1,531)
free base

>  <CAS> (1,531)
532-24-1

>  <URL> (1,531)
https://www.selleckchem.com/products/tropinone.html

$$$$

csChFnd80/03192414582D

  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> (1,532)
4810

>  <Formula> (1,532)
C7H6O2

>  <MolWeight> (1,532)
122.12134

>  <Cat> (1,532)
S5688

>  <Name> (1,532)
Tropolone (NSC 89303)

>  <Synonyms> (1,532)
2-Hydroxytropone, Purpurocatechol

>  <Target> (1,532)
Others

>  <Form> (1,532)
free base

>  <CAS> (1,532)
533-75-5

>  <URL> (1,532)
https://www.selleckchem.com/products/tropolone.html

$$$$

csChFnd80/03192414582D

 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> (1,533)
4811

>  <Formula> (1,533)
C10H8O5

>  <MolWeight> (1,533)
208.16752

>  <Cat> (1,533)
S9503

>  <Name> (1,533)
Fraxetin

>  <Synonyms> (1,533)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (1,533)
Heme Oxygenase

>  <Form> (1,533)
free base

>  <CAS> (1,533)
574-84-5

>  <URL> (1,533)
https://www.selleckchem.com/products/fraxetin.html

$$$$

csChFnd80/03192414582D

 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> (1,534)
4814

>  <Formula> (1,534)
C7H6O2

>  <MolWeight> (1,534)
122.12134

>  <Cat> (1,534)
S6008

>  <Name> (1,534)
p-Hydroxybenzaldehyde

>  <Synonyms> (1,534)
4-Hydroxybenzaldehyde, 4-Formylphenol, p-Formylphenol

>  <Target> (1,534)
GABA Receptor

>  <Form> (1,534)
free base

>  <CAS> (1,534)
123-08-0

>  <URL> (1,534)
http://www.selleck.cn/products/p-hydroxybenzaldehyde.html

$$$$

csChFnd80/03192414582D

 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> (1,535)
4815

>  <Formula> (1,535)
C8H14O2

>  <MolWeight> (1,535)
142.19556

>  <Cat> (1,535)
S6162

>  <Name> (1,535)
2-Octenoic acid

>  <Synonyms> (1,535)
2-Octenoate

>  <Target> (1,535)
Others

>  <Form> (1,535)
free base

>  <CAS> (1,535)
1871-67-6

>  <URL> (1,535)
http://www.selleck.cn/products/2-octenoic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,536)
4816

>  <Formula> (1,536)
C12H20O4

>  <MolWeight> (1,536)
228.2848

>  <Cat> (1,536)
S6163

>  <Name> (1,536)
Traumatic acid

>  <Synonyms> (1,536)
Trans-2-dodecenedioic acid

>  <Target> (1,536)
Others

>  <Form> (1,536)
free base

>  <CAS> (1,536)
6402-36-4

>  <URL> (1,536)
http://www.selleck.cn/products/traumatic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,537)
4817

>  <Formula> (1,537)
C10H18O

>  <MolWeight> (1,537)
154.24932

>  <Cat> (1,537)
S6164

>  <Name> (1,537)
(-)-Citronellal

>  <Synonyms> (1,537)
N/A

>  <Target> (1,537)
Others

>  <Form> (1,537)
free base

>  <CAS> (1,537)
5949-05-3

>  <URL> (1,537)
http://www.selleck.cn/products/citronellal.html

$$$$

csChFnd80/03192414582D

  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> (1,538)
4819

>  <Formula> (1,538)
C6H10O2

>  <MolWeight> (1,538)
114.1424

>  <Cat> (1,538)
S6167

>  <Name> (1,538)
2-Methyl-4-pentenoic Acid

>  <Synonyms> (1,538)
N/A

>  <Target> (1,538)
Others

>  <Form> (1,538)
free base

>  <CAS> (1,538)
1575-74-2

>  <URL> (1,538)
http://www.selleck.cn/products/2-methyl-4-pentenoic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,539)
4820

>  <Formula> (1,539)
C6H6O4

>  <MolWeight> (1,539)
142.10944

>  <Cat> (1,539)
S6168

>  <Name> (1,539)
trans-trans-Muconic acid

>  <Synonyms> (1,539)
N/A

>  <Target> (1,539)
Others

>  <Form> (1,539)
free base

>  <CAS> (1,539)
3588-17-8

>  <URL> (1,539)
http://www.selleck.cn/products/trans-trans-muconic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,540)
4821

>  <Formula> (1,540)
C7H12O4

>  <MolWeight> (1,540)
160.16778

>  <Cat> (1,540)
S6169

>  <Name> (1,540)
3-Methyladipic acid

>  <Synonyms> (1,540)
3-Methyladipate, ¦Â-Methyladipic acid, ¦Â-Methyladipate

>  <Target> (1,540)
Others

>  <Form> (1,540)
free base

>  <CAS> (1,540)
3058-01-3

>  <URL> (1,540)
http://www.selleck.cn/products/3-methyladipic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,541)
4822

>  <Formula> (1,541)
C21H42ClNO2

>  <MolWeight> (1,541)
376.01668

>  <Cat> (1,541)
S6170

>  <Name> (1,541)
Benzyldodecyldimethylammonium Chloride Dihydrate

>  <Synonyms> (1,541)
N/A

>  <Target> (1,541)
Others

>  <Form> (1,541)
Dihydrate

>  <CAS> (1,541)
147228-80-6

>  <URL> (1,541)
http://www.selleck.cn/products/benzyldodecyldimethylammonium-chloride-dihydrate.html

$$$$

csChFnd80/03192414582D

 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> (1,542)
4823

>  <Formula> (1,542)
C6H8O4

>  <MolWeight> (1,542)
144.12532

>  <Cat> (1,542)
S6171

>  <Name> (1,542)
trans-¦Â-Hydromuconic acid

>  <Synonyms> (1,542)
trans-2-Butene-1,4-dicarboxylic Acid, 3-hexenediodicacid, ¦Â-Hydromuconic acid

>  <Target> (1,542)
Others

>  <Form> (1,542)
free base

>  <CAS> (1,542)
4436-74-2

>  <URL> (1,542)
http://www.selleck.cn/products/trans-hydromuconic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,543)
4826

>  <Formula> (1,543)
C6H10N2O2

>  <MolWeight> (1,543)
142.1558

>  <Cat> (1,543)
S6175

>  <Name> (1,543)
1,5,5-Trimethylhydantoin

>  <Synonyms> (1,543)
N/A

>  <Target> (1,543)
Others

>  <Form> (1,543)
free base

>  <CAS> (1,543)
6851-81-6

>  <URL> (1,543)
http://www.selleck.cn/products/1-5-5-trimethylhydantoin.html

$$$$

csChFnd80/03192414582D

 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> (1,544)
4827

>  <Formula> (1,544)
C8H15NOS2

>  <MolWeight> (1,544)
205.3408

>  <Cat> (1,544)
S6178

>  <Name> (1,544)
DL-6,8-Thioctamide

>  <Synonyms> (1,544)
alpha-Lipoic amide

>  <Target> (1,544)
Others

>  <Form> (1,544)
free base

>  <CAS> (1,544)
940-69-2

>  <URL> (1,544)
http://www.selleck.cn/products/dl-6-8-thioctamide.html

$$$$

csChFnd80/03192414582D

 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> (1,545)
4828

>  <Formula> (1,545)
C6H12O6

>  <MolWeight> (1,545)
180.15588

>  <Cat> (1,545)
S6180

>  <Name> (1,545)
L-Gulose

>  <Synonyms> (1,545)
N/A

>  <Target> (1,545)
Others

>  <Form> (1,545)
free base

>  <CAS> (1,545)
6027-89-0

>  <URL> (1,545)
http://www.selleck.cn/products/l-gulose.html

$$$$

csChFnd80/03192414582D

 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> (1,546)
4829

>  <Formula> (1,546)
C7H13NO3

>  <MolWeight> (1,546)
159.18302

>  <Cat> (1,546)
S6181

>  <Name> (1,546)
N-Isovaleroylglycine

>  <Synonyms> (1,546)
N/A

>  <Target> (1,546)
Others

>  <Form> (1,546)
free base

>  <CAS> (1,546)
16284-60-9

>  <URL> (1,546)
http://www.selleck.cn/products/n-Isovaleroylglycine.html

$$$$

csChFnd80/03192414582D

 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> (1,547)
4830

>  <Formula> (1,547)
C6H10O6

>  <MolWeight> (1,547)
178.14

>  <Cat> (1,547)
S6182

>  <Name> (1,547)
L-Gulono-1,4-lactone

>  <Synonyms> (1,547)
L-Gulonolactone, L-Gulono-gamma-lactone, reduced ascorbic acid

>  <Target> (1,547)
Others

>  <Form> (1,547)
free base

>  <CAS> (1,547)
1128-23-0

>  <URL> (1,547)
http://www.selleck.cn/products/l-gulono-1-4-lactone.html

$$$$

csChFnd80/03192414582D

  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> (1,548)
4831

>  <Formula> (1,548)
C5H10O3

>  <MolWeight> (1,548)
118.1311

>  <Cat> (1,548)
S6183

>  <Name> (1,548)
2-Hydroxy-2-methylbutanoic acid

>  <Synonyms> (1,548)
N/A

>  <Target> (1,548)
Others

>  <Form> (1,548)
free base

>  <CAS> (1,548)
3739-30-8

>  <URL> (1,548)
http://www.selleck.cn/products/2-hydroxy-2-methylbutanoic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,549)
4832

>  <Formula> (1,549)
C4H6N2O2

>  <MolWeight> (1,549)
114.10264

>  <Cat> (1,549)
S6184

>  <Name> (1,549)
N-Methylhydantoin

>  <Synonyms> (1,549)
1-Methylhydantoin, Dioxy-creatinine

>  <Target> (1,549)
Others

>  <Form> (1,549)
free base

>  <CAS> (1,549)
616-04-6

>  <URL> (1,549)
http://www.selleck.cn/products/n-methylhydantoin.html

$$$$

csChFnd80/03192414582D

 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> (1,550)
4834

>  <Formula> (1,550)
C7H16N2O

>  <MolWeight> (1,550)
144.21474

>  <Cat> (1,550)
S6187

>  <Name> (1,550)
N-(5-Aminopentyl)acetamide

>  <Synonyms> (1,550)
Monoacetylcadaverine, N-Acetylcadaverine

>  <Target> (1,550)
Others

>  <Form> (1,550)
free base

>  <CAS> (1,550)
32343-73-0

>  <URL> (1,550)
http://www.selleck.cn/products/n-aminopentyl-acetamide.html

$$$$

csChFnd80/03192414582D

 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> (1,551)
4836

>  <Formula> (1,551)
C18H14N3NaO3S

>  <MolWeight> (1,551)
375.37683

>  <Cat> (1,551)
S6189

>  <Name> (1,551)
Acid Yellow 36

>  <Synonyms> (1,551)
Metanil Yellow

>  <Target> (1,551)
Others

>  <Form> (1,551)
free base

>  <CAS> (1,551)
587-98-4

>  <URL> (1,551)
http://www.selleck.cn/products/acid-yellow-36.html

$$$$

csChFnd80/03192414582D

  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> (1,552)
4837

>  <Formula> (1,552)
C2H5NaO4S

>  <MolWeight> (1,552)
148.11347

>  <Cat> (1,552)
S6190

>  <Name> (1,552)
Isethionic acid sodium salt

>  <Synonyms> (1,552)
N/A

>  <Target> (1,552)
Others

>  <Form> (1,552)
free base

>  <CAS> (1,552)
1562-00-1

>  <URL> (1,552)
http://www.selleck.cn/products/Isethionic-acid-sodium-salt.html

$$$$

csChFnd80/03192414582D

 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> (1,553)
4838

>  <Formula> (1,553)
C16H12N2O

>  <MolWeight> (1,553)
248.27928

>  <Cat> (1,553)
S6191

>  <Name> (1,553)
Sudan I

>  <Synonyms> (1,553)
C.I. Solvent Yellow 14

>  <Target> (1,553)
Dyes

>  <Form> (1,553)
free base

>  <CAS> (1,553)
842-07-9

>  <URL> (1,553)
http://www.selleck.cn/products/sudan-i.html

$$$$

csChFnd80/03192414582D

  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> (1,554)
4841

>  <Formula> (1,554)
C4H8S

>  <MolWeight> (1,554)
88.17132

>  <Cat> (1,554)
S6204

>  <Name> (1,554)
Allyl Methyl Sulfide

>  <Synonyms> (1,554)
3-Methylthio-1-propene

>  <Target> (1,554)
Others

>  <Form> (1,554)
free base

>  <CAS> (1,554)
10152-76-8

>  <URL> (1,554)
http://www.selleck.cn/products/allyl-methyl-sulfide.html

$$$$

csChFnd80/03192414582D

 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> (1,555)
4842

>  <Formula> (1,555)
C7H13NO3S

>  <MolWeight> (1,555)
191.24802

>  <Cat> (1,555)
S6205

>  <Name> (1,555)
N-Acetyl-L-methionine

>  <Synonyms> (1,555)
Ac-Met-OH

>  <Target> (1,555)
Others

>  <Form> (1,555)
free base

>  <CAS> (1,555)
65-82-7

>  <URL> (1,555)
http://www.selleck.cn/products/n-acetyl-l-methionine.html

$$$$

csChFnd80/03192414582D

 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> (1,556)
4844

>  <Formula> (1,556)
C7H12O4

>  <MolWeight> (1,556)
160.16778

>  <Cat> (1,556)
S6208

>  <Name> (1,556)
Diethyl malonate

>  <Synonyms> (1,556)
N/A

>  <Target> (1,556)
Others

>  <Form> (1,556)
free base

>  <CAS> (1,556)
105-53-3

>  <URL> (1,556)
http://www.selleck.cn/products/diethyl-malonate.html

$$$$

csChFnd80/03192414582D

 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> (1,557)
4845

>  <Formula> (1,557)
C8H14O4

>  <MolWeight> (1,557)
174.19436

>  <Cat> (1,557)
S6209

>  <Name> (1,557)
Diethyl succinate

>  <Synonyms> (1,557)
Butanedioic acid diethyl ester

>  <Target> (1,557)
Others

>  <Form> (1,557)
free base

>  <CAS> (1,557)
123-25-1

>  <URL> (1,557)
http://www.selleck.cn/products/dethyl-succinate.html

$$$$

csChFnd80/03192414582D

  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> (1,558)
4848

>  <Formula> (1,558)
C5H11N

>  <MolWeight> (1,558)
85.14754

>  <Cat> (1,558)
S6216

>  <Name> (1,558)
1-Methylpyrrolidine

>  <Synonyms> (1,558)
N/A

>  <Target> (1,558)
Others

>  <Form> (1,558)
free base

>  <CAS> (1,558)
120-94-5

>  <URL> (1,558)
http://www.selleck.cn/products/1-methylpyrrolidine.html

$$$$

csChFnd80/03192414582D

  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> (1,559)
4851

>  <Formula> (1,559)
C4H10ClNO2

>  <MolWeight> (1,559)
139.5807

>  <Cat> (1,559)
S6219

>  <Name> (1,559)
¦Â-Alanine methyl ester hydrochloride

>  <Synonyms> (1,559)
N/A

>  <Target> (1,559)
Others

>  <Form> (1,559)
hydrochloride

>  <CAS> (1,559)
3196-73-4

>  <URL> (1,559)
http://www.selleck.cn/products/alanine-methyl-ester-hydrochloride.html

$$$$

csChFnd80/03192414582D

 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> (1,560)
4852

>  <Formula> (1,560)
C8H14O4

>  <MolWeight> (1,560)
174.19436

>  <Cat> (1,560)
S6220

>  <Name> (1,560)
Octanedioic acid

>  <Synonyms> (1,560)
Suberic acid

>  <Target> (1,560)
Others

>  <Form> (1,560)
free base

>  <CAS> (1,560)
505-48-6

>  <URL> (1,560)
http://www.selleck.cn/products/octanedioic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,561)
4855

>  <Formula> (1,561)
C11H22O

>  <MolWeight> (1,561)
170.29178

>  <Cat> (1,561)
S6225

>  <Name> (1,561)
10-Undecen-1-ol

>  <Synonyms> (1,561)
N/A

>  <Target> (1,561)
Others

>  <Form> (1,561)
free base

>  <CAS> (1,561)
112-43-6

>  <URL> (1,561)
http://www.selleck.cn/products/10-undecen-1-ol.html

$$$$

csChFnd80/03192414582D

 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> (1,562)
4856

>  <Formula> (1,562)
C9H7NO2

>  <MolWeight> (1,562)
161.15738

>  <Cat> (1,562)
S6228

>  <Name> (1,562)
Indole-2-carboxylic acid

>  <Synonyms> (1,562)
N/A

>  <Target> (1,562)
Lipoxygenase

>  <Form> (1,562)
free base

>  <CAS> (1,562)
1477-50-5

>  <URL> (1,562)
http://www.selleck.cn/products/indole-2-carboxylic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,563)
4859

>  <Formula> (1,563)
CH6ClN

>  <MolWeight> (1,563)
67.51804

>  <Cat> (1,563)
S6232

>  <Name> (1,563)
Methylamine hydrochloride

>  <Synonyms> (1,563)
N/A

>  <Target> (1,563)
Others

>  <Form> (1,563)
hydrochloride

>  <CAS> (1,563)
593-51-1

>  <URL> (1,563)
http://www.selleck.cn/products/methylamine-hydrochloride.html

$$$$

csChFnd80/03192414582D

 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> (1,564)
4861

>  <Formula> (1,564)
C9H8O2

>  <MolWeight> (1,564)
148.15862

>  <Cat> (1,564)
S6009

>  <Name> (1,564)
1-Phenyl-1,2-propanedione

>  <Synonyms> (1,564)
Acetyl benzoyl

>  <Target> (1,564)
Others

>  <Form> (1,564)
free base

>  <CAS> (1,564)
579-07-7

>  <URL> (1,564)
http://www.selleck.cn/products/1-phenyl-1-2-propanedione.html

$$$$

csChFnd80/03192414582D

  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> (1,565)
4863

>  <Formula> (1,565)
C2H5NO

>  <MolWeight> (1,565)
59.0672

>  <Cat> (1,565)
S6011

>  <Name> (1,565)
Acetamide

>  <Synonyms> (1,565)
ethanamide, Acetic acid amide

>  <Target> (1,565)
Others

>  <Form> (1,565)
free base

>  <CAS> (1,565)
60-35-5

>  <URL> (1,565)
http://www.selleck.cn/products/acetamide.html

$$$$

csChFnd80/03192414582D

 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> (1,566)
4864

>  <Formula> (1,566)
C9H14O5

>  <MolWeight> (1,566)
202.20446

>  <Cat> (1,566)
S6012

>  <Name> (1,566)
Methyloxalacetic acid diethyl ester

>  <Synonyms> (1,566)
Diethyl 2-methyl-3-oxosuccinate, Diethyl methyloxobutanedioate, Diethyl oxalpropionate

>  <Target> (1,566)
Others

>  <Form> (1,566)
free base

>  <CAS> (1,566)
759-65-9

>  <URL> (1,566)
http://www.selleck.cn/products/methyloxalacetic-acid-diethyl-ester.html

$$$$

csChFnd80/03192414582D

 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> (1,567)
4866

>  <Formula> (1,567)
C25H46ClN

>  <MolWeight> (1,567)
396.09244

>  <Cat> (1,567)
S6015

>  <Name> (1,567)
Benzylcetyldimethylammonium chloride hydrate

>  <Synonyms> (1,567)
N/A

>  <Target> (1,567)
Others

>  <Form> (1,567)
hydrate

>  <CAS> (1,567)
122-18-9

>  <URL> (1,567)
http://www.selleck.cn/products/benzylcetyldimethylammonium-chloride-hydrate.html

$$$$

csChFnd80/03192414582D

 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> (1,568)
4867

>  <Formula> (1,568)
C7H6O5

>  <MolWeight> (1,568)
170.11954

>  <Cat> (1,568)
S6018

>  <Name> (1,568)
2,3,4-Trihydroxybenzoic acid

>  <Synonyms> (1,568)
N/A

>  <Target> (1,568)
Others

>  <Form> (1,568)
free base

>  <CAS> (1,568)
610-02-6

>  <URL> (1,568)
http://www.selleck.cn/products/2-3-4-trihydroxybenzoic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,569)
4868

>  <Formula> (1,569)
C2H3KOS

>  <MolWeight> (1,569)
114.20792

>  <Cat> (1,569)
S6020

>  <Name> (1,569)
Potassium thioacetate

>  <Synonyms> (1,569)
N/A

>  <Target> (1,569)
Others

>  <Form> (1,569)
free base

>  <CAS> (1,569)
10387-40-3

>  <URL> (1,569)
http://www.selleck.cn/products/potassium-thioacetate.html

$$$$

csChFnd80/03192414582D

 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> (1,570)
4869

>  <Formula> (1,570)
C8H14O2

>  <MolWeight> (1,570)
142.19556

>  <Cat> (1,570)
S6022

>  <Name> (1,570)
Cyclohexaneacetic acid

>  <Synonyms> (1,570)
N/A

>  <Target> (1,570)
Others

>  <Form> (1,570)
free base

>  <CAS> (1,570)
5292-21-7

>  <URL> (1,570)
http://www.selleck.cn/products/cyclohexaneacetic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,571)
4870

>  <Formula> (1,571)
C8H8O3

>  <MolWeight> (1,571)
152.14732

>  <Cat> (1,571)
S6025

>  <Name> (1,571)
3-Methoxybenzoic acid

>  <Synonyms> (1,571)
m-Anisic acid, 3-Methoxybenzoate, 3-Anisic acid, m-Methylsalicylic acid

>  <Target> (1,571)
Others

>  <Form> (1,571)
free base

>  <CAS> (1,571)
586-38-9

>  <URL> (1,571)
http://www.selleck.cn/products/3-methoxybenzoic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,572)
4871

>  <Formula> (1,572)
C6H10O3

>  <MolWeight> (1,572)
130.1418

>  <Cat> (1,572)
S6027

>  <Name> (1,572)
D-(?)-Pantolactone

>  <Synonyms> (1,572)
N/A

>  <Target> (1,572)
Others

>  <Form> (1,572)
free base

>  <CAS> (1,572)
599-04-2

>  <URL> (1,572)
http://www.selleck.cn/products/d-pantolactone.html

$$$$

csChFnd80/03192414582D

 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> (1,573)
4872

>  <Formula> (1,573)
C6H12O6

>  <MolWeight> (1,573)
180.15588

>  <Cat> (1,573)
S6028

>  <Name> (1,573)
¦Á-D-Glucose anhydrous

>  <Synonyms> (1,573)
N/A

>  <Target> (1,573)
Others

>  <Form> (1,573)
free base

>  <CAS> (1,573)
492-62-6

>  <URL> (1,573)
http://www.selleck.cn/products/a-d-glucose-anhydrous.html

$$$$

csChFnd80/03192414582D

 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> (1,574)
4873

>  <Formula> (1,574)
C9H18O2

>  <MolWeight> (1,574)
158.23802

>  <Cat> (1,574)
S6029

>  <Name> (1,574)
4-Methyl-n-octanoic Acid

>  <Synonyms> (1,574)
N/A

>  <Target> (1,574)
Others

>  <Form> (1,574)
free base

>  <CAS> (1,574)
54947-74-9

>  <URL> (1,574)
http://www.selleck.cn/products/4-methyl-n-octanoic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,575)
4874

>  <Formula> (1,575)
C10H12O3

>  <MolWeight> (1,575)
180.20048

>  <Cat> (1,575)
S6030

>  <Name> (1,575)
3-(3-Methoxyphenyl)propionic acid

>  <Synonyms> (1,575)
N/A

>  <Target> (1,575)
Others

>  <Form> (1,575)
free base

>  <CAS> (1,575)
10516-71-9

>  <URL> (1,575)
http://www.selleck.cn/products/3-3-methoxyphenyl-propionic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,576)
4875

>  <Formula> (1,576)
C7H6O4

>  <MolWeight> (1,576)
154.12014

>  <Cat> (1,576)
S6031

>  <Name> (1,576)
2,6-Dihydroxybenzoic acid

>  <Synonyms> (1,576)
¦Ã-resorcylic acid; 2-Carboxyresorcinol,;2,6-Resorcylic acid

>  <Target> (1,576)
Bacterial

>  <Form> (1,576)
free base

>  <CAS> (1,576)
303-07-1

>  <URL> (1,576)
http://www.selleck.cn/products/2-6-dihydroxybenzoic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,577)
4876

>  <Formula> (1,577)
C6H7NO3S

>  <MolWeight> (1,577)
173.18968

>  <Cat> (1,577)
S6032

>  <Name> (1,577)
2-Aminobenzenesulfonic acid

>  <Synonyms> (1,577)
Orthanilic acid, O-Aminobenzenesulfonic acid, Aniline-2-sulfonic acid

>  <Target> (1,577)
Others

>  <Form> (1,577)
free base

>  <CAS> (1,577)
88-21-1

>  <URL> (1,577)
http://www.selleck.cn/products/2-aminobenzenesulfonic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,578)
4879

>  <Formula> (1,578)
C13H18O2

>  <MolWeight> (1,578)
206.28082

>  <Cat> (1,578)
S6037

>  <Name> (1,578)
Methyl p-tert-butylphenylacetate

>  <Synonyms> (1,578)
N/A

>  <Target> (1,578)
Others

>  <Form> (1,578)
free base

>  <CAS> (1,578)
3549-23-3

>  <URL> (1,578)
http://www.selleck.cn/products/methyl-p-tert-butylphenylacetate.html

$$$$

csChFnd80/03192414582D

 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> (1,579)
4880

>  <Formula> (1,579)
C10H20O2

>  <MolWeight> (1,579)
172.2646

>  <Cat> (1,579)
S6039

>  <Name> (1,579)
4-Ethyloctanoic acid

>  <Synonyms> (1,579)
N/A

>  <Target> (1,579)
Others

>  <Form> (1,579)
free base

>  <CAS> (1,579)
16493-80-4

>  <URL> (1,579)
http://www.selleck.cn/products/4-ethyloctanoic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,580)
4881

>  <Formula> (1,580)
C4H10O2

>  <MolWeight> (1,580)
90.121

>  <Cat> (1,580)
S6040

>  <Name> (1,580)
2,3-Butanediol (mixture of isomers)

>  <Synonyms> (1,580)
Dimethylene glycol; 2,3-Dihydroxybutane; Butan-2,3-diol; 2,3-Butylene glycol

>  <Target> (1,580)
Others

>  <Form> (1,580)
free base

>  <CAS> (1,580)
513-85-9

>  <URL> (1,580)
http://www.selleck.cn/products/butanediol-mixture-of-isomers.html

$$$$

csChFnd80/03192414582D

  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> (1,581)
4883

>  <Formula> (1,581)
C3H13NO3

>  <MolWeight> (1,581)
111.14022

>  <Cat> (1,581)
S6042

>  <Name> (1,581)
Trimethylamine N-oxide dihydrate

>  <Synonyms> (1,581)
N/A

>  <Target> (1,581)
Others

>  <Form> (1,581)
dihydrate

>  <CAS> (1,581)
62637-93-8

>  <URL> (1,581)
http://www.selleck.cn/products/trimethylamine-n-oxide-dihydrate.html

$$$$

csChFnd80/03192414582D

 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> (1,582)
4885

>  <Formula> (1,582)
C5H12O5

>  <MolWeight> (1,582)
152.14578

>  <Cat> (1,582)
S6045

>  <Name> (1,582)
L-Arabinitol

>  <Synonyms> (1,582)
L-lyxitol

>  <Target> (1,582)
Others

>  <Form> (1,582)
free base

>  <CAS> (1,582)
7643-75-6

>  <URL> (1,582)
http://www.selleck.cn/products/l-arabinitol.html

$$$$

csChFnd80/03192414582D

  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> (1,583)
4886

>  <Formula> (1,583)
C6H12O3

>  <MolWeight> (1,583)
132.15768

>  <Cat> (1,583)
S6046

>  <Name> (1,583)
(S)-Leucic acid

>  <Synonyms> (1,583)
(S)-¦Á-hydroxyisocaproic acid

>  <Target> (1,583)
Others

>  <Form> (1,583)
free base

>  <CAS> (1,583)
13748-90-8

>  <URL> (1,583)
http://www.selleck.cn/products/s-leucic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,584)
4888

>  <Formula> (1,584)
C5H6O5

>  <MolWeight> (1,584)
146.09814

>  <Cat> (1,584)
S6048

>  <Name> (1,584)
3-Oxopentanedioic acid

>  <Synonyms> (1,584)
1,3-Acetonedicarboxylic acid; 3-Oxoglutaric acid

>  <Target> (1,584)
Others

>  <Form> (1,584)
free base

>  <CAS> (1,584)
542-05-2

>  <URL> (1,584)
http://www.selleck.cn/products/3-oxopentanedioic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,585)
4890

>  <Formula> (1,585)
C6H8N2O2

>  <MolWeight> (1,585)
140.13992

>  <Cat> (1,585)
S6050

>  <Name> (1,585)
1,3-Dimethyluracil

>  <Synonyms> (1,585)
N,N'-dimethyluracil

>  <Target> (1,585)
Others

>  <Form> (1,585)
free base

>  <CAS> (1,585)
874-14-6

>  <URL> (1,585)
http://www.selleck.cn/products/1-3-dimethyluracil.html

$$$$

csChFnd80/03192414582D

 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> (1,586)
4891

>  <Formula> (1,586)
C10H11NO3

>  <MolWeight> (1,586)
193.19924

>  <Cat> (1,586)
S6051

>  <Name> (1,586)
Phenyl-ac-Gly-OH

>  <Synonyms> (1,586)
N-(2-Phenylacetyl)glycine, 2-Phenylacetyl glycine, Phenaceturic acid, Phenacetylglycine

>  <Target> (1,586)
Others

>  <Form> (1,586)
free base

>  <CAS> (1,586)
500-98-1

>  <URL> (1,586)
http://www.selleck.cn/products/phenyl-ac-gly-oh.html

$$$$

csChFnd80/03192414582D

  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> (1,587)
4895

>  <Formula> (1,587)
C6H12O2

>  <MolWeight> (1,587)
116.15828

>  <Cat> (1,587)
S6057

>  <Name> (1,587)
2-Ethylbutyric Acid

>  <Synonyms> (1,587)
2-ethyl hexanoic acid

>  <Target> (1,587)
Others

>  <Form> (1,587)
free base

>  <CAS> (1,587)
88-09-5

>  <URL> (1,587)
http://www.selleck.cn/products/ethylbutyric-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,588)
4897

>  <Formula> (1,588)
C6H12O

>  <MolWeight> (1,588)
100.15888

>  <Cat> (1,588)
S6059

>  <Name> (1,588)
cis-3-Hexen-1-ol

>  <Synonyms> (1,588)
Leaf alcohol

>  <Target> (1,588)
Others

>  <Form> (1,588)
free base

>  <CAS> (1,588)
928-96-1

>  <URL> (1,588)
http://www.selleck.cn/products/cis-3-hexen-1-ol.html

$$$$

csChFnd80/03192414582D

 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> (1,589)
4898

>  <Formula> (1,589)
C13H24O4

>  <MolWeight> (1,589)
244.32726

>  <Cat> (1,589)
S6063

>  <Name> (1,589)
1,11-Undecanedicarboxylic acid

>  <Synonyms> (1,589)
Tridecanedioic acid, Brassylic acid, Brassilic acid

>  <Target> (1,589)
Others

>  <Form> (1,589)
free base

>  <CAS> (1,589)
505-52-2

>  <URL> (1,589)
http://www.selleck.cn/products/1-11-undecanedicarboxylic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,590)
4900

>  <Formula> (1,590)
C5H12ClNO2

>  <MolWeight> (1,590)
153.60728

>  <Cat> (1,590)
S6066

>  <Name> (1,590)
Methyl 4-aminobutyrate HCl

>  <Synonyms> (1,590)
GABA methyl ester

>  <Target> (1,590)
Others

>  <Form> (1,590)
hydrochloride

>  <CAS> (1,590)
13031-60-2

>  <URL> (1,590)
http://www.selleck.cn/products/methyl-4-aminobutyrate-hcl.html

$$$$

csChFnd80/03192414582D

 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> (1,591)
4903

>  <Formula> (1,591)
C7H12O3

>  <MolWeight> (1,591)
144.16838

>  <Cat> (1,591)
S6069

>  <Name> (1,591)
trans-4-Hydroxycyclohexanecarboxylic Acid

>  <Synonyms> (1,591)
N/A

>  <Target> (1,591)
Others

>  <Form> (1,591)
free base

>  <CAS> (1,591)
3685-26-5

>  <URL> (1,591)
http://www.selleck.cn/products/trans-4-hydroxycyclohexanecarboxylic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,592)
4904

>  <Formula> (1,592)
C8H10O3

>  <MolWeight> (1,592)
154.1632

>  <Cat> (1,592)
S6071

>  <Name> (1,592)
3,5-Dimethoxyphenol

>  <Synonyms> (1,592)
Phloroglucinol dimethyl ether

>  <Target> (1,592)
Others

>  <Form> (1,592)
free base

>  <CAS> (1,592)
500-99-2

>  <URL> (1,592)
http://www.selleck.cn/products/3-5-dimethoxyphenol.html

$$$$

csChFnd80/03192414582D

 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> (1,593)
4905

>  <Formula> (1,593)
C6H10O4

>  <MolWeight> (1,593)
146.1412

>  <Cat> (1,593)
S6072

>  <Name> (1,593)
Monomethyl glutarate

>  <Synonyms> (1,593)
5-Methoxy-5-oxopentanoic acid

>  <Target> (1,593)
Others

>  <Form> (1,593)
free base

>  <CAS> (1,593)
1501-27-5

>  <URL> (1,593)
http://www.selleck.cn/products/monomethyl-glutarate.html

$$$$

csChFnd80/03192414582D

 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> (1,594)
4907

>  <Formula> (1,594)
C9H10O3

>  <MolWeight> (1,594)
166.1739

>  <Cat> (1,594)
S6074

>  <Name> (1,594)
3-(3-Hydroxyphenyl)propionic Acid

>  <Synonyms> (1,594)
m-Hydroxyphenylpropionic acid, 3-Hydroxyhydrocinnamic acid

>  <Target> (1,594)
Others

>  <Form> (1,594)
free base

>  <CAS> (1,594)
621-54-5

>  <URL> (1,594)
http://www.selleck.cn/products/3-3-hydroxyphenyl-propionic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,595)
4908

>  <Formula> (1,595)
C13H16N2O4

>  <MolWeight> (1,595)
264.27714

>  <Cat> (1,595)
S6076

>  <Name> (1,595)
Phenylacetylglutamine

>  <Synonyms> (1,595)
N/A

>  <Target> (1,595)
Others

>  <Form> (1,595)
free base

>  <CAS> (1,595)
28047-15-6

>  <URL> (1,595)
http://www.selleck.cn/products/phenylacetylglutamine.html

$$$$

csChFnd80/03192414582D

 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> (1,596)
4911

>  <Formula> (1,596)
C6H6O4

>  <MolWeight> (1,596)
142.10944

>  <Cat> (1,596)
S6081

>  <Name> (1,596)
5-Hydroxymethyl-2-furancarboxylic acid

>  <Synonyms> (1,596)
N/A

>  <Target> (1,596)
Others

>  <Form> (1,596)
free base

>  <CAS> (1,596)
6338-41-6

>  <URL> (1,596)
http://www.selleck.cn/products/5-hydroxymethyl-2-furancarboxylic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,597)
4912

>  <Formula> (1,597)
C9H11NO4

>  <MolWeight> (1,597)
197.18794

>  <Cat> (1,597)
S6083

>  <Name> (1,597)
DL-Dopa

>  <Synonyms> (1,597)
3,4-Dihydroxy-DL-phenylalanine

>  <Target> (1,597)
Others

>  <Form> (1,597)
free base

>  <CAS> (1,597)
63-84-3

>  <URL> (1,597)
http://www.selleck.cn/products/dl-dopa.html

$$$$

csChFnd80/03192414582D

 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> (1,598)
4913

>  <Formula> (1,598)
C7H9N5

>  <MolWeight> (1,598)
163.17986

>  <Cat> (1,598)
S6088

>  <Name> (1,598)
6-(Dimethylamino)purine

>  <Synonyms> (1,598)
N,N-Dimethyladenine

>  <Target> (1,598)
Serine/threonin kinase

>  <Form> (1,598)
free base

>  <CAS> (1,598)
938-55-6

>  <URL> (1,598)
http://www.selleck.cn/products/6-dimethylamino-purine.html

$$$$

csChFnd80/03192414582D

  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> (1,599)
4914

>  <Formula> (1,599)
C6H12O2

>  <MolWeight> (1,599)
116.15828

>  <Cat> (1,599)
S6089

>  <Name> (1,599)
3-Methylvaleric acid

>  <Synonyms> (1,599)
N/A

>  <Target> (1,599)
Others

>  <Form> (1,599)
free base

>  <CAS> (1,599)
105-43-1

>  <URL> (1,599)
http://www.selleck.cn/products/3-methylvaleric-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,600)
4915

>  <Formula> (1,600)
C26H42NNaO5

>  <MolWeight> (1,600)
471.60515

>  <Cat> (1,600)
S6091

>  <Name> (1,600)
Glycodeoxycholic acid sodium salt

>  <Synonyms> (1,600)
Glycodeoxycholate sodium salt, Deoxycholylglycine sodium salt

>  <Target> (1,600)
Others

>  <Form> (1,600)
sodium salt

>  <CAS> (1,600)
16409-34-0

>  <URL> (1,600)
http://www.selleck.cn/products/glycodeoxycholic-acid-sodium-salt.html

$$$$

csChFnd80/03192414582D

 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> (1,601)
4916

>  <Formula> (1,601)
C6H6O4

>  <MolWeight> (1,601)
142.10944

>  <Cat> (1,601)
S6092

>  <Name> (1,601)
cis,cis-Muconic acid

>  <Synonyms> (1,601)
cis,cis-Muconate; cis,cis-2,4-Hexadienedioic acid; cis,cis-2,4-Hexadienedioate

>  <Target> (1,601)
Others

>  <Form> (1,601)
free base

>  <CAS> (1,601)
1119-72-8

>  <URL> (1,601)
http://www.selleck.cn/products/cis-muconic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,602)
4917

>  <Formula> (1,602)
C5H7ClN2O2

>  <MolWeight> (1,602)
162.57428

>  <Cat> (1,602)
S6094

>  <Name> (1,602)
Imidazole-4(5)-acetic Acid Hydrochloride

>  <Synonyms> (1,602)
N/A

>  <Target> (1,602)
GABA Receptor

>  <Form> (1,602)
Hydrochloride

>  <CAS> (1,602)
3251-69-2

>  <URL> (1,602)
http://www.selleck.cn/products/imidazole-4-5-acetic-acid-hydrochloride.html

$$$$

csChFnd80/03192414582D

 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> (1,603)
4918

>  <Formula> (1,603)
C10H7NO2

>  <MolWeight> (1,603)
173.16808

>  <Cat> (1,603)
S6095

>  <Name> (1,603)
Quinoline-4-carboxylic acid

>  <Synonyms> (1,603)
4-Carboxyquinoline

>  <Target> (1,603)
Others

>  <Form> (1,603)
free base

>  <CAS> (1,603)
486-74-8

>  <URL> (1,603)
http://www.selleck.cn/products/quinoline-4-carboxylic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,604)
4919

>  <Formula> (1,604)
C11H14O2

>  <MolWeight> (1,604)
178.22766

>  <Cat> (1,604)
S6096

>  <Name> (1,604)
5-Phenylvaleric Acid

>  <Synonyms> (1,604)
Benzenepentanoic acid, Phenylpentanoic acid, Phenylvaleric Acid

>  <Target> (1,604)
Others

>  <Form> (1,604)
free base

>  <CAS> (1,604)
2270-20-4

>  <URL> (1,604)
http://www.selleck.cn/products/5-phenylvaleric-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,605)
4920

>  <Formula> (1,605)
C5H4O3

>  <MolWeight> (1,605)
112.08346

>  <Cat> (1,605)
S6097

>  <Name> (1,605)
3-Furoic acid

>  <Synonyms> (1,605)
N/A

>  <Target> (1,605)
Others

>  <Form> (1,605)
free base

>  <CAS> (1,605)
488-93-7

>  <URL> (1,605)
http://www.selleck.cn/products/3-furoic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,606)
4921

>  <Formula> (1,606)
C5H10O3

>  <MolWeight> (1,606)
118.1311

>  <Cat> (1,606)
S6098

>  <Name> (1,606)
2-Hydroxy-3-methylbutanoic acid

>  <Synonyms> (1,606)
3-Methyl-2-hydroxybutyric acid, 2-Hydroxyisopentanoic acid, 2-Hydroxyisovaleric acid, alpha-Hydroxyisovaleric acid, 2-Oxyisovaleric acid, 2-Oxyisovalerate

>  <Target> (1,606)
Others

>  <Form> (1,606)
free base

>  <CAS> (1,606)
4026-18-0

>  <URL> (1,606)
http://www.selleck.cn/products/2-hydroxy-3-methylbutanoic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,607)
4922

>  <Formula> (1,607)
C8H16O2

>  <MolWeight> (1,607)
144.21144

>  <Cat> (1,607)
S6099

>  <Name> (1,607)
2-Methylheptanoic Acid

>  <Synonyms> (1,607)
N/A

>  <Target> (1,607)
Others

>  <Form> (1,607)
free base

>  <CAS> (1,607)
1188-02-9

>  <URL> (1,607)
http://www.selleck.cn/products/methylheptanoic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,608)
4925

>  <Formula> (1,608)
C11H9NO2

>  <MolWeight> (1,608)
187.19466

>  <Cat> (1,608)
S6105

>  <Name> (1,608)
trans-3-Indoleacrylic acid

>  <Synonyms> (1,608)
N/A

>  <Target> (1,608)
Others

>  <Form> (1,608)
free base

>  <CAS> (1,608)
29953-71-7

>  <URL> (1,608)
http://www.selleck.cn/products/trans-3-indoleacrylic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,609)
4926

>  <Formula> (1,609)
C9H9NO

>  <MolWeight> (1,609)
147.17386

>  <Cat> (1,609)
S6107

>  <Name> (1,609)
1-Furfurylpyrrole

>  <Synonyms> (1,609)
N-Furfurylpyrrole

>  <Target> (1,609)
Others

>  <Form> (1,609)
free base

>  <CAS> (1,609)
1438-94-4

>  <URL> (1,609)
http://www.selleck.cn/products/furfurylpyrrole.html

$$$$

csChFnd80/03192414582D

 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> (1,610)
4927

>  <Formula> (1,610)
C6H10O4

>  <MolWeight> (1,610)
146.1412

>  <Cat> (1,610)
S6110

>  <Name> (1,610)
2-Methylpentanedioic acid

>  <Synonyms> (1,610)
alpha-Methylglutaric acid

>  <Target> (1,610)
Others

>  <Form> (1,610)
free base

>  <CAS> (1,610)
617-62-9

>  <URL> (1,610)
http://www.selleck.cn/products/2-methylpentanedioic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,611)
4928

>  <Formula> (1,611)
C5H6N2O4

>  <MolWeight> (1,611)
158.11214

>  <Cat> (1,611)
S6111

>  <Name> (1,611)
L-Hydroorotic acid

>  <Synonyms> (1,611)
L-dihydroorotate

>  <Target> (1,611)
Others

>  <Form> (1,611)
free base

>  <CAS> (1,611)
5988-19-2

>  <URL> (1,611)
http://www.selleck.cn/products/l-hydroorotic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,612)
4929

>  <Formula> (1,612)
C4H4O5

>  <MolWeight> (1,612)
132.07156

>  <Cat> (1,612)
S6112

>  <Name> (1,612)
Oxalacetic acid

>  <Synonyms> (1,612)
Oxaloacetic acid, 2-Oxosuccinic acid, Ketosuccinic acid

>  <Target> (1,612)
Acetyl-CoA carboxylase

>  <Form> (1,612)
free base

>  <CAS> (1,612)
328-42-7

>  <URL> (1,612)
http://www.selleck.cn/products/oxalacetic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,613)
4931

>  <Formula> (1,613)
C5H12O5

>  <MolWeight> (1,613)
152.14578

>  <Cat> (1,613)
S6114

>  <Name> (1,613)
D-Arabitol

>  <Synonyms> (1,613)
N/A

>  <Target> (1,613)
Others

>  <Form> (1,613)
free base

>  <CAS> (1,613)
488-82-4

>  <URL> (1,613)
http://www.selleck.cn/products/d-arabitol.html

$$$$

csChFnd80/03192414582D

 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> (1,614)
4932

>  <Formula> (1,614)
C8H10NO6PR

>  <MolWeight> (1,614)
247.141861

>  <Cat> (1,614)
S6115

>  <Name> (1,614)
Pyridoxal 5¡ä-phosphate hydrate

>  <Synonyms> (1,614)
pyridoxal phosphate, Vitamin B6 phosphate, PAL-P, PLP

>  <Target> (1,614)
DNA/RNA Synthesis

>  <Form> (1,614)
hydrate

>  <CAS> (1,614)
853645-22-4

>  <URL> (1,614)
http://www.selleck.cn/products/pyridoxal-5-phosphate-hydrate.html

$$$$

csChFnd80/03192414582D

 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> (1,615)
4935

>  <Formula> (1,615)
C11H12O4

>  <MolWeight> (1,615)
208.21058

>  <Cat> (1,615)
S6123

>  <Name> (1,615)
DL-Benzylsuccinic acid

>  <Synonyms> (1,615)
2-benzylbutanedioic acid, Benzylsuccinic acid

>  <Target> (1,615)
Others

>  <Form> (1,615)
free base

>  <CAS> (1,615)
884-33-3

>  <URL> (1,615)
http://www.selleck.cn/products/dl-benzylsuccinic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,616)
4936

>  <Formula> (1,616)
C5H10O3

>  <MolWeight> (1,616)
118.1311

>  <Cat> (1,616)
S6124

>  <Name> (1,616)
3-Hydroxyisovaleric acid

>  <Synonyms> (1,616)
N/A

>  <Target> (1,616)
Others

>  <Form> (1,616)
free base

>  <CAS> (1,616)
625-08-1

>  <URL> (1,616)
http://www.selleck.cn/products/hydroxyisovaleric-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,617)
4938

>  <Formula> (1,617)
C5H6N2O3

>  <MolWeight> (1,617)
142.11274

>  <Cat> (1,617)
S6127

>  <Name> (1,617)
5-Hydroxymethyluracil

>  <Synonyms> (1,617)
N/A

>  <Target> (1,617)
Others

>  <Form> (1,617)
free base

>  <CAS> (1,617)
4433-40-3

>  <URL> (1,617)
http://www.selleck.cn/products/5-hydroxymethyluracil.html

$$$$

csChFnd80/03192414582D

 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> (1,618)
4939

>  <Formula> (1,618)
C9H8O3

>  <MolWeight> (1,618)
164.15802

>  <Cat> (1,618)
S6131

>  <Name> (1,618)
2-Oxo-3-phenylpropanoic acid

>  <Synonyms> (1,618)
Phenylpyruvic acid

>  <Target> (1,618)
Others

>  <Form> (1,618)
free base

>  <CAS> (1,618)
156-06-9

>  <URL> (1,618)
http://www.selleck.cn/products/2-oxo-3-phenylpropanoic-acid.html

$$$$

csChFnd80/03192414582D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2725    2.1123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725    3.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0485    2.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3641    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8054    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    0.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,619)
4941

>  <Formula> (1,619)
C15H26O

>  <MolWeight> (1,619)
222.36634

>  <Cat> (1,619)
S6136

>  <Name> (1,619)
(¡À)-¦Á-Bisabolol

>  <Synonyms> (1,619)
N/A

>  <Target> (1,619)
Anti-infection,Immunology & Inflammation related

>  <Form> (1,619)
free base

>  <CAS> (1,619)
515-69-5

>  <URL> (1,619)
http://www.selleck.cn/products/bisabolol.html

$$$$

csChFnd80/03192414582D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1553    2.9155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3830    3.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782    1.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8893    3.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    4.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796    2.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    1.2660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9976    0.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    2.4937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6416    5.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    5.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8073    3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    2.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8383    4.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0039    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
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  5 10  1  0  0  0  0
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 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,620)
4942

>  <Formula> (1,620)
C10H15N3O5

>  <MolWeight> (1,620)
257.2432

>  <Cat> (1,620)
S6138

>  <Name> (1,620)
5-Methylcytidine

>  <Synonyms> (1,620)
N/A

>  <Target> (1,620)
Nucleoside Analog/Antimetabolite

>  <Form> (1,620)
free base

>  <CAS> (1,620)
2140-61-6

>  <URL> (1,620)
http://www.selleck.cn/products/5-methylcytidine.html

$$$$

csChFnd80/03192414582D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.1639    2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    2.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7802    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9888    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787    2.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4144    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787    4.1570    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  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,621)
4943

>  <Formula> (1,621)
C11H12O3

>  <MolWeight> (1,621)
192.21118

>  <Cat> (1,621)
S6139

>  <Name> (1,621)
Piperonyl acetone

>  <Synonyms> (1,621)
N/A

>  <Target> (1,621)
Others

>  <Form> (1,621)
free base

>  <CAS> (1,621)
55418-52-5

>  <URL> (1,621)
http://www.selleck.cn/products/piperonyl-acetone.html

$$$$

csChFnd80/03192414582D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.7752    2.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9910    2.3274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5913    2.2370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7328    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2007    3.0707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0646    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    2.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651    3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9484    5.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744    4.4704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5523    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    2.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.9666    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 24  1  6  0  0  0
  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
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
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 10 11  1  0  0  0  0
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 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
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 16 20  1  0  0  0  0
 16 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,622)
4944

>  <Formula> (1,622)
C21H28O2

>  <MolWeight> (1,622)
312.44582

>  <Cat> (1,622)
S6140

>  <Name> (1,622)
16-Dehydroprogesterone

>  <Synonyms> (1,622)
N/A

>  <Target> (1,622)
Others

>  <Form> (1,622)
free base

>  <CAS> (1,622)
1096-38-4

>  <URL> (1,622)
http://www.selleck.cn/products/16-dehydroprogesterone.html

$$$$

csChFnd80/03192414582D

  9  8  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
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    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  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
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,623)
4945

>  <Formula> (1,623)
C4H8N2O3

>  <MolWeight> (1,623)
132.11792

>  <Cat> (1,623)
S6143

>  <Name> (1,623)
Ureidopropionic acid

>  <Synonyms> (1,623)
N/A

>  <Target> (1,623)
Others

>  <Form> (1,623)
free base

>  <CAS> (1,623)
462-88-4

>  <URL> (1,623)
http://www.selleck.cn/products/ureidopropionic-acid.html

$$$$

csChFnd80/03192414582D

 10  9  0  0  0  0  0  0  0  0999 V2000
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    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
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    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,624)
4946

>  <Formula> (1,624)
C5H9NO4

>  <MolWeight> (1,624)
147.12926

>  <Cat> (1,624)
S6144

>  <Name> (1,624)
O-Acetylserine

>  <Synonyms> (1,624)
N/A

>  <Target> (1,624)
Others

>  <Form> (1,624)
free base

>  <CAS> (1,624)
5147-00-2

>  <URL> (1,624)
http://www.selleck.cn/products/o-acetylserine.html

$$$$

csChFnd80/03192414582D

 37 40  0  0  0  0  0  0  0  0999 V2000
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   14.0175   10.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8205   11.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6480    9.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4116    6.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1507    7.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6388    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 12 28  1  0  0  0  0
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 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
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 19 37  1  1  0  0  0
M  END
>  <Mol_ID> (1,625)
4947

>  <Formula> (1,625)
C26H43NO5

>  <MolWeight> (1,625)
449.62332

>  <Cat> (1,625)
S6146

>  <Name> (1,625)
Glycoursodeoxycholic acid

>  <Synonyms> (1,625)
Ursodeoxycholyl Glycine, Glycine ursodeoxycholic acid

>  <Target> (1,625)
Others

>  <Form> (1,625)
free base

>  <CAS> (1,625)
64480-66-6

>  <URL> (1,625)
http://www.selleck.cn/products/glycoursodeoxycholic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,626)
4949

>  <Formula> (1,626)
C5H8O3

>  <MolWeight> (1,626)
116.11522

>  <Cat> (1,626)
S6148

>  <Name> (1,626)
3-Methyl-2-oxobutanoic acid

>  <Synonyms> (1,626)
alpha-Ketoisovalerate, alpha-Ketoisovaleric acid

>  <Target> (1,626)
Others

>  <Form> (1,626)
free base

>  <CAS> (1,626)
759-05-7

>  <URL> (1,626)
http://www.selleck.cn/products/methyl-2-oxobutanoic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,627)
4952

>  <Formula> (1,627)
C11H14ClN3O

>  <MolWeight> (1,627)
239.70136

>  <Cat> (1,627)
S6155

>  <Name> (1,627)
L-Tryptophanamide Hydrochloride

>  <Synonyms> (1,627)
H-Trp-NH2 HCl

>  <Target> (1,627)
Others

>  <Form> (1,627)
hydrochloride

>  <CAS> (1,627)
5022-65-1

>  <URL> (1,627)
http://www.selleck.cn/products/l-tryptophanamide-hydrochloride.html

$$$$

csChFnd80/03192414582D

 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> (1,628)
4953

>  <Formula> (1,628)
C10H14N2O6

>  <MolWeight> (1,628)
258.22796

>  <Cat> (1,628)
S6156

>  <Name> (1,628)
5-Methyluridine

>  <Synonyms> (1,628)
Ribothymidine, Ribosylthymine, Thymine riboside

>  <Target> (1,628)
Others

>  <Form> (1,628)
free base

>  <CAS> (1,628)
1463-10-1

>  <URL> (1,628)
http://www.selleck.cn/products/5-methyluridine.html

$$$$

csChFnd80/03192414582D

 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> (1,629)
4955

>  <Formula> (1,629)
C16H11N2NaO4S

>  <MolWeight> (1,629)
350.32431

>  <Cat> (1,629)
S6158

>  <Name> (1,629)
Acid orange 7

>  <Synonyms> (1,629)
2-naphthol orange, Orange II, CI 15510,  D&C Orange 4, COLIPA C015

>  <Target> (1,629)
Others

>  <Form> (1,629)
free base

>  <CAS> (1,629)
633-96-5

>  <URL> (1,629)
http://www.selleck.cn/products/acid-orange-7.html

$$$$

csChFnd80/03192414582D

 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> (1,630)
4956

>  <Formula> (1,630)
C16H10N2Na2O7S2

>  <MolWeight> (1,630)
452.36934

>  <Cat> (1,630)
S6159

>  <Name> (1,630)
Food Yellow 3

>  <Synonyms> (1,630)
Sunset yellow

>  <Target> (1,630)
Others

>  <Form> (1,630)
free base

>  <CAS> (1,630)
2783-94-0

>  <URL> (1,630)
http://www.selleck.cn/products/food-yellow-3.html

$$$$

csChFnd80/03192414582D

 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> (1,631)
4957

>  <Formula> (1,631)
C7H6O4

>  <MolWeight> (1,631)
154.12014

>  <Cat> (1,631)
S6160

>  <Name> (1,631)
3,5-Dihydroxybenzoic acid

>  <Synonyms> (1,631)
¦Á-resorcylic acid

>  <Target> (1,631)
Others,Others

>  <Form> (1,631)
free base

>  <CAS> (1,631)
99-10-5

>  <URL> (1,631)
http://www.selleck.cn/products/3-5-dihydroxybenzoic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,632)
4960

>  <Formula> (1,632)
C5H6O5

>  <MolWeight> (1,632)
146.09814

>  <Cat> (1,632)
S6237

>  <Name> (1,632)
2-Ketoglutaric acid

>  <Synonyms> (1,632)
alpha-ketoglutarate, alpha-ketoglutaric acid, 2-oxoglutaric acid

>  <Target> (1,632)
Tyrosinase

>  <Form> (1,632)
free base

>  <CAS> (1,632)
328-50-7

>  <URL> (1,632)
http://www.selleck.cn/products/2-ketoglutaric-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,633)
4962

>  <Formula> (1,633)
C5H8O3

>  <MolWeight> (1,633)
116.11522

>  <Cat> (1,633)
S6243

>  <Name> (1,633)
Ethyl pyruvate

>  <Synonyms> (1,633)
CTI-01

>  <Target> (1,633)
Anti-infection,Immunology & Inflammation related

>  <Form> (1,633)
free base

>  <CAS> (1,633)
617-35-6

>  <URL> (1,633)
http://www.selleck.cn/products/ethyl-pyruvate.html

$$$$

csChFnd80/03192414582D

 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> (1,634)
4963

>  <Formula> (1,634)
C7H11NO5

>  <MolWeight> (1,634)
189.16594

>  <Cat> (1,634)
S6245

>  <Name> (1,634)
N-Acetylglutamic acid

>  <Synonyms> (1,634)
N-Acetylglutamate

>  <Target> (1,634)
Others

>  <Form> (1,634)
free base

>  <CAS> (1,634)
1188-37-0

>  <URL> (1,634)
http://www.selleck.cn/products/n-acetylglutamic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,635)
4964

>  <Formula> (1,635)
C5H8O2

>  <MolWeight> (1,635)
100.11582

>  <Cat> (1,635)
S6247

>  <Name> (1,635)
Senecioic acid

>  <Synonyms> (1,635)
3-Methylcrotonic acid; 3,3-Dimethylacrylic acid; ¦Â-Methylcrotonic Acid

>  <Target> (1,635)
Others

>  <Form> (1,635)
free base

>  <CAS> (1,635)
541-47-9

>  <URL> (1,635)
http://www.selleck.cn/products/senecioic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,636)
4965

>  <Formula> (1,636)
C6H5NO2

>  <MolWeight> (1,636)
123.1094

>  <Cat> (1,636)
S6249

>  <Name> (1,636)
Picolinic acid (PCL 016)

>  <Synonyms> (1,636)
N/A

>  <Target> (1,636)
Immunology & Inflammation related

>  <Form> (1,636)
free base

>  <CAS> (1,636)
98-98-6

>  <URL> (1,636)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/03192414582D

 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> (1,637)
4968

>  <Formula> (1,637)
C6H5NO3

>  <MolWeight> (1,637)
139.1088

>  <Cat> (1,637)
S6252

>  <Name> (1,637)
3-Hydroxypicolinic acid

>  <Synonyms> (1,637)
N/A

>  <Target> (1,637)
Others

>  <Form> (1,637)
free base

>  <CAS> (1,637)
874-24-8

>  <URL> (1,637)
http://www.selleck.cn/products/3-hydroxypicolinic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,638)
4969

>  <Formula> (1,638)
C11H12N2O2

>  <MolWeight> (1,638)
204.22518

>  <Cat> (1,638)
S6253

>  <Name> (1,638)
H-D-Trp-OH

>  <Synonyms> (1,638)
D-Tryptophan

>  <Target> (1,638)
Others

>  <Form> (1,638)
free base

>  <CAS> (1,638)
153-94-6

>  <URL> (1,638)
http://www.selleck.cn/products/h-d-trp-oh.html

$$$$

csChFnd80/03192414582D

 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> (1,639)
4970

>  <Formula> (1,639)
C9H10O2

>  <MolWeight> (1,639)
150.1745

>  <Cat> (1,639)
S6254

>  <Name> (1,639)
Hydrocinnamic acid

>  <Synonyms> (1,639)
3-phenylpropionic acid, Benzylacetic acid

>  <Target> (1,639)
Fungal

>  <Form> (1,639)
free base

>  <CAS> (1,639)
501-52-0

>  <URL> (1,639)
http://www.selleck.cn/products/hydrocinnamic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,640)
4971

>  <Formula> (1,640)
C4H5N3O

>  <MolWeight> (1,640)
111.102

>  <Cat> (1,640)
S6256

>  <Name> (1,640)
Isocytosine

>  <Synonyms> (1,640)
2-aminouracil

>  <Target> (1,640)
Others

>  <Form> (1,640)
free base

>  <CAS> (1,640)
108-53-2

>  <URL> (1,640)
http://www.selleck.cn/products/isocytosine.html

$$$$

csChFnd80/03192414582D

 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> (1,641)
4974

>  <Formula> (1,641)
C5H8N2O5

>  <MolWeight> (1,641)
176.12742

>  <Cat> (1,641)
S6259

>  <Name> (1,641)
Ureidosuccinic acid

>  <Synonyms> (1,641)
Carbamoyl aspartic acid

>  <Target> (1,641)
Others

>  <Form> (1,641)
free base

>  <CAS> (1,641)
923-37-5

>  <URL> (1,641)
http://www.selleck.cn/products/ureidosuccinic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,642)
4975

>  <Formula> (1,642)
C8H11N

>  <MolWeight> (1,642)
121.17964

>  <Cat> (1,642)
S6260

>  <Name> (1,642)
(S)-(?)-¦Á-Methylbenzylamine

>  <Synonyms> (1,642)
N/A

>  <Target> (1,642)
Others

>  <Form> (1,642)
free base

>  <CAS> (1,642)
2627-86-3

>  <URL> (1,642)
http://www.selleck.cn/products/methylbenzylamine.html

$$$$

csChFnd80/03192414582D

  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> (1,643)
4976

>  <Formula> (1,643)
C6H6N2O

>  <MolWeight> (1,643)
122.12464

>  <Cat> (1,643)
S6261

>  <Name> (1,643)
2-Acetylpyrazine

>  <Synonyms> (1,643)
N/A

>  <Target> (1,643)
Others

>  <Form> (1,643)
free base

>  <CAS> (1,643)
22047-25-2

>  <URL> (1,643)
http://www.selleck.cn/products/2-acetylpyrazine.html

$$$$

csChFnd80/03192414582D

 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> (1,644)
4978

>  <Formula> (1,644)
C15H26O6

>  <MolWeight> (1,644)
302.36334

>  <Cat> (1,644)
S6263

>  <Name> (1,644)
Glycerol Tributyrate

>  <Synonyms> (1,644)
Tributyrin

>  <Target> (1,644)
Others

>  <Form> (1,644)
free base

>  <CAS> (1,644)
60-01-5

>  <URL> (1,644)
http://www.selleck.cn/products/glycerol-tributyrate.html

$$$$

csChFnd80/03192414582D

  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> (1,645)
4980

>  <Formula> (1,645)
C6H10O2

>  <MolWeight> (1,645)
114.1424

>  <Cat> (1,645)
S6265

>  <Name> (1,645)
¦Ã-caprolactone

>  <Synonyms> (1,645)
N/A

>  <Target> (1,645)
Others

>  <Form> (1,645)
free base

>  <CAS> (1,645)
695-06-7

>  <URL> (1,645)
http://www.selleck.cn/products/caprolactone.html

$$$$

csChFnd80/03192414582D

 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> (1,646)
4981

>  <Formula> (1,646)
C12H22O4

>  <MolWeight> (1,646)
230.30068

>  <Cat> (1,646)
S6267

>  <Name> (1,646)
Dodecanedioic acid

>  <Synonyms> (1,646)
N/A

>  <Target> (1,646)
Others

>  <Form> (1,646)
free base

>  <CAS> (1,646)
693-23-2

>  <URL> (1,646)
http://www.selleck.cn/products/dodecanedioic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,647)
4982

>  <Formula> (1,647)
C5H8O2

>  <MolWeight> (1,647)
100.11582

>  <Cat> (1,647)
S6268

>  <Name> (1,647)
4-Pentenoic acid

>  <Synonyms> (1,647)
Allylacetic acid, 3-vinylpropionic acid, 4-penten-1-oic acid

>  <Target> (1,647)
Mitochondrial Metabolism

>  <Form> (1,647)
free base

>  <CAS> (1,647)
591-80-0

>  <URL> (1,647)
http://www.selleck.cn/products/pentenoic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,648)
4984

>  <Formula> (1,648)
C9H10O3

>  <MolWeight> (1,648)
166.1739

>  <Cat> (1,648)
S6271

>  <Name> (1,648)
(S)-2-Hydroxy-3-phenylpropanoic acid

>  <Synonyms> (1,648)
L-(-)-3-Phenyllactic acid, (2S)-2-Hydroxy-3-phenylpropanoic acid

>  <Target> (1,648)
Others

>  <Form> (1,648)
free base

>  <CAS> (1,648)
20312-36-1

>  <URL> (1,648)
http://www.selleck.cn/products/s-2-hydroxy-3-phenylpropanoic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,649)
4986

>  <Formula> (1,649)
C5H8O2

>  <MolWeight> (1,649)
100.11582

>  <Cat> (1,649)
S6274

>  <Name> (1,649)
2-Methyltetrahydrofuran-3-one

>  <Synonyms> (1,649)
N/A

>  <Target> (1,649)
Others

>  <Form> (1,649)
free base

>  <CAS> (1,649)
3188-00-9

>  <URL> (1,649)
http://www.selleck.cn/products/methyltetrahydrofuran-3-one.html

$$$$

csChFnd80/03192414582D

  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> (1,650)
4988

>  <Formula> (1,650)
C6H12O2

>  <MolWeight> (1,650)
116.15828

>  <Cat> (1,650)
S6278

>  <Name> (1,650)
4-Methylvaleric acid

>  <Synonyms> (1,650)
Isocaproic acid, Isohexanoic acid, Isobutylacetic acid, Isobutylacetate, Isohexanoate, Isocaproate, 4-Methylpentanoate, 4-Methylpentanoic acid

>  <Target> (1,650)
Others

>  <Form> (1,650)
free base

>  <CAS> (1,650)
646-07-1

>  <URL> (1,650)
http://www.selleck.cn/products/4-methylvaleric-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,651)
4989

>  <Formula> (1,651)
C7H12O2

>  <MolWeight> (1,651)
128.16898

>  <Cat> (1,651)
S6279

>  <Name> (1,651)
Cyclohexanecarboxylic Acid

>  <Synonyms> (1,651)
N/A

>  <Target> (1,651)
Others

>  <Form> (1,651)
free base

>  <CAS> (1,651)
98-89-5

>  <URL> (1,651)
http://www.selleck.cn/products/cyclohexanecarboxylic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,652)
4990

>  <Formula> (1,652)
C11H11NO2

>  <MolWeight> (1,652)
189.21054

>  <Cat> (1,652)
S6280

>  <Name> (1,652)
Methyl 3-indolyacetate

>  <Synonyms> (1,652)
N/A

>  <Target> (1,652)
Others

>  <Form> (1,652)
free base

>  <CAS> (1,652)
1912-33-0

>  <URL> (1,652)
http://www.selleck.cn/products/methyl-3-indolyacetate.html

$$$$

csChFnd80/03192414582D

  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> (1,653)
4992

>  <Formula> (1,653)
C5H9NO

>  <MolWeight> (1,653)
99.13106

>  <Cat> (1,653)
S6282

>  <Name> (1,653)
1-Methyl-2-pyrrolidone

>  <Synonyms> (1,653)
NMP, N-Methylpyrrolidone

>  <Target> (1,653)
Others

>  <Form> (1,653)
free base

>  <CAS> (1,653)
872-50-4

>  <URL> (1,653)
http://www.selleck.cn/products/methyl-2-pyrrolidone.html

$$$$

csChFnd80/03192414582D

 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> (1,654)
4993

>  <Formula> (1,654)
C7H12O4

>  <MolWeight> (1,654)
160.16778

>  <Cat> (1,654)
S6283

>  <Name> (1,654)
3,3-Dimethylglutaric acid

>  <Synonyms> (1,654)
3,3-Dimethylpentanedioate

>  <Target> (1,654)
Others

>  <Form> (1,654)
free base

>  <CAS> (1,654)
4839-46-7

>  <URL> (1,654)
http://www.selleck.cn/products/3-3-dimethylglutaric-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,655)
4995

>  <Formula> (1,655)
C6H5NO3

>  <MolWeight> (1,655)
139.1088

>  <Cat> (1,655)
S6285

>  <Name> (1,655)
6-Hydroxynicotinic acid

>  <Synonyms> (1,655)
N/A

>  <Target> (1,655)
Others

>  <Form> (1,655)
free base

>  <CAS> (1,655)
5006-66-6

>  <URL> (1,655)
http://www.selleck.cn/products/6-hydroxynicotinic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,656)
4996

>  <Formula> (1,656)
C6H8O6

>  <MolWeight> (1,656)
176.12412

>  <Cat> (1,656)
S6286

>  <Name> (1,656)
Tricarballylic acid

>  <Synonyms> (1,656)
Carballylic acid; 1,2,3-Propanetricarboxylic acid; ¦Â-Carboxyglutaric acid; Propane-1,2,3-tricarboxylic acid

>  <Target> (1,656)
Others

>  <Form> (1,656)
free base

>  <CAS> (1,656)
99-14-9

>  <URL> (1,656)
http://www.selleck.cn/products/tricarballylic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,657)
4997

>  <Formula> (1,657)
C5H10O2

>  <MolWeight> (1,657)
102.1317

>  <Cat> (1,657)
S6287

>  <Name> (1,657)
3-Methylbutanoic acid

>  <Synonyms> (1,657)
Isovaleric acid, Delphinic acid, 3-Methylbutyric acid, Isopentanoic acid, ¦Â-methylbutyric acid

>  <Target> (1,657)
Others

>  <Form> (1,657)
free base

>  <CAS> (1,657)
503-74-2

>  <URL> (1,657)
http://www.selleck.cn/products/methylbutanoic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,658)
4999

>  <Formula> (1,658)
C4H6O5

>  <MolWeight> (1,658)
134.08744

>  <Cat> (1,658)
S6292

>  <Name> (1,658)
(S)-2-Hydroxysuccinic acid

>  <Synonyms> (1,658)
L-Malic acid

>  <Target> (1,658)
Others

>  <Form> (1,658)
free base

>  <CAS> (1,658)
97-67-6

>  <URL> (1,658)
http://www.selleck.cn/products/s-2-hydroxysuccinic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,659)
5000

>  <Formula> (1,659)
C7H6O4

>  <MolWeight> (1,659)
154.12014

>  <Cat> (1,659)
S6293

>  <Name> (1,659)
2,4-Dihydroxybenzoic acid

>  <Synonyms> (1,659)
¦Â-resorcylic acid, p-Hydroxysalicylic acid

>  <Target> (1,659)
Others

>  <Form> (1,659)
free base

>  <CAS> (1,659)
89-86-1

>  <URL> (1,659)
http://www.selleck.cn/products/2-4-dihydroxybenzoic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,660)
5001

>  <Formula> (1,660)
C9H12O3

>  <MolWeight> (1,660)
168.18978

>  <Cat> (1,660)
S6294

>  <Name> (1,660)
1,3,5-Trimethoxybenzene

>  <Synonyms> (1,660)
Phloroglucinol trimethyl ether, Sym-trimethoxybenzene, Trimethylphloroglucinol

>  <Target> (1,660)
Others

>  <Form> (1,660)
free base

>  <CAS> (1,660)
621-23-8

>  <URL> (1,660)
http://www.selleck.cn/products/1-3-5-trimethoxybenzene.html

$$$$

csChFnd80/03192414582D

 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> (1,661)
5002

>  <Formula> (1,661)
C8H8O3

>  <MolWeight> (1,661)
152.14732

>  <Cat> (1,661)
S6295

>  <Name> (1,661)
2-Methoxybenzoic acid

>  <Synonyms> (1,661)
o-Anisic acid

>  <Target> (1,661)
Others

>  <Form> (1,661)
free base

>  <CAS> (1,661)
579-75-9

>  <URL> (1,661)
http://www.selleck.cn/products/2-methoxybenzoic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,662)
5004

>  <Formula> (1,662)
C8H8O3

>  <MolWeight> (1,662)
152.14732

>  <Cat> (1,662)
S6297

>  <Name> (1,662)
4-Hydroxy-3-methylbenzoic acid

>  <Synonyms> (1,662)
N/A

>  <Target> (1,662)
Others

>  <Form> (1,662)
free base

>  <CAS> (1,662)
499-76-3

>  <URL> (1,662)
http://www.selleck.cn/products/4-hydroxy-3-methylbenzoic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,663)
5005

>  <Formula> (1,663)
C6H8O2

>  <MolWeight> (1,663)
112.12652

>  <Cat> (1,663)
S6298

>  <Name> (1,663)
2,5-Dimethyl-2,3-dihydrofuran-3-one

>  <Synonyms> (1,663)
N/A

>  <Target> (1,663)
Others

>  <Form> (1,663)
free base

>  <CAS> (1,663)
14400-67-0

>  <URL> (1,663)
http://www.selleck.cn/products/dimethyl-dihydrofuran-3-one.html

$$$$

csChFnd80/03192414582D

 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> (1,664)
5006

>  <Formula> (1,664)
C8H14O2

>  <MolWeight> (1,664)
142.19556

>  <Cat> (1,664)
S6299

>  <Name> (1,664)
Methyl cyclohexanecarboxylate

>  <Synonyms> (1,664)
Hexahydrobenzoic acid methyl ester, Methyl hexahydrobenzoate

>  <Target> (1,664)
Others

>  <Form> (1,664)
free base

>  <CAS> (1,664)
4630-82-4

>  <URL> (1,664)
http://www.selleck.cn/products/methyl-cyclohexanecarboxylate.html

$$$$

csChFnd80/03192414582D

  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> (1,665)
5007

>  <Formula> (1,665)
C6H4Cl2

>  <MolWeight> (1,665)
147.00196

>  <Cat> (1,665)
S6300

>  <Name> (1,665)
1,4-Dichlorobenzene

>  <Synonyms> (1,665)
p-Dichlorobenzene, para-dichlorobenzene

>  <Target> (1,665)
Others

>  <Form> (1,665)
free base

>  <CAS> (1,665)
106-46-7

>  <URL> (1,665)
http://www.selleck.cn/products/1-4-dichlorobenzene.html

$$$$

csChFnd80/03192414582D

  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> (1,666)
5008

>  <Formula> (1,666)
C6H10O

>  <MolWeight> (1,666)
98.143

>  <Cat> (1,666)
S6303

>  <Name> (1,666)
trans-2-Hexenal

>  <Synonyms> (1,666)
Leaf aldehyde

>  <Target> (1,666)
Others

>  <Form> (1,666)
free base

>  <CAS> (1,666)
6728-26-3

>  <URL> (1,666)
http://www.selleck.cn/products/trans-2-hexenal.html

$$$$

csChFnd80/03192414582D

  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> (1,667)
5009

>  <Formula> (1,667)
C4H8O3

>  <MolWeight> (1,667)
104.10452

>  <Cat> (1,667)
S6307

>  <Name> (1,667)
2-Methyllactic acid

>  <Synonyms> (1,667)
2-Hydroxyisobutyric acid, Acetonic acid

>  <Target> (1,667)
Others

>  <Form> (1,667)
free base

>  <CAS> (1,667)
594-61-6

>  <URL> (1,667)
http://www.selleck.cn/products/2-methyllactic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,668)
5010

>  <Formula> (1,668)
C8H10O

>  <MolWeight> (1,668)
122.1644

>  <Cat> (1,668)
S6308

>  <Name> (1,668)
4-Ethylphenol

>  <Synonyms> (1,668)
P-Ethylphenol, 4-Hydroxyphenylethane

>  <Target> (1,668)
Others

>  <Form> (1,668)
free base

>  <CAS> (1,668)
123-07-9

>  <URL> (1,668)
http://www.selleck.cn/products/4-ethylphenol.html

$$$$

csChFnd80/03192414582D

  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> (1,669)
5011

>  <Formula> (1,669)
C2H8ClN3

>  <MolWeight> (1,669)
109.55802

>  <Cat> (1,669)
S6309

>  <Name> (1,669)
Methylguanidine HCl

>  <Synonyms> (1,669)
N/A

>  <Target> (1,669)
Others

>  <Form> (1,669)
hydrochloride

>  <CAS> (1,669)
21770-81-0

>  <URL> (1,669)
http://www.selleck.cn/products/methylguanidine-hcl.html

$$$$

csChFnd80/03192414582D

 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> (1,670)
5012

>  <Formula> (1,670)
C6H10N2O5

>  <MolWeight> (1,670)
190.154

>  <Cat> (1,670)
S6310

>  <Name> (1,670)
N-(2-Acetamido)-2-Iminodiacetic acid

>  <Synonyms> (1,670)
ADA buffer

>  <Target> (1,670)
Others

>  <Form> (1,670)
free base

>  <CAS> (1,670)
26239-55-4

>  <URL> (1,670)
http://www.selleck.cn/products/n-2-acetamido-2-iminodiacetic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,671)
5013

>  <Formula> (1,671)
C2H6S3

>  <MolWeight> (1,671)
126.26404

>  <Cat> (1,671)
S6311

>  <Name> (1,671)
Dimethyl Trisulfide

>  <Synonyms> (1,671)
Methyl trisulfide; DMTS; 2,3,4-trithiapentane

>  <Target> (1,671)
Others

>  <Form> (1,671)
free base

>  <CAS> (1,671)
3658-80-8

>  <URL> (1,671)
http://www.selleck.cn/products/dimethyl-trisulfide.html

$$$$

csChFnd80/03192414582D

 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> (1,672)
5014

>  <Formula> (1,672)
C10H10O2S2

>  <MolWeight> (1,672)
226.3152

>  <Cat> (1,672)
S6314

>  <Name> (1,672)
Bis(2-methyl-3-furyl)disulphide

>  <Synonyms> (1,672)
N/A

>  <Target> (1,672)
Others

>  <Form> (1,672)
free base

>  <CAS> (1,672)
28588-75-2

>  <URL> (1,672)
http://www.selleck.cn/products/bis-2-methyl-3-furyl-disulphide.html

$$$$

csChFnd80/03192414582D

 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> (1,673)
5016

>  <Formula> (1,673)
C7H7NO2

>  <MolWeight> (1,673)
137.13598

>  <Cat> (1,673)
S6317

>  <Name> (1,673)
2-Picolinic acid methyl ester

>  <Synonyms> (1,673)
Methyl picolinate, 2-Pyridinecarboxylic acid methyl ester, Methyl pyridine-2-carboxylate, 2-Carbomethoxypyridine

>  <Target> (1,673)
Others

>  <Form> (1,673)
free base

>  <CAS> (1,673)
2459-07-6

>  <URL> (1,673)
http://www.selleck.cn/products/2-picolinic-acid-methyl-ester.html

$$$$

csChFnd80/03192414582D

 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> (1,674)
5017

>  <Formula> (1,674)
C8H8O4

>  <MolWeight> (1,674)
168.14672

>  <Cat> (1,674)
S6319

>  <Name> (1,674)
5-Methoxysalicylic acid

>  <Synonyms> (1,674)
N/A

>  <Target> (1,674)
Others

>  <Form> (1,674)
free base

>  <CAS> (1,674)
2612-02-4

>  <URL> (1,674)
http://www.selleck.cn/products/5-methoxysalicylic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,675)
5018

>  <Formula> (1,675)
C6H4O5

>  <MolWeight> (1,675)
156.09296

>  <Cat> (1,675)
S6320

>  <Name> (1,675)
2,5-Furandicarboxylic acid

>  <Synonyms> (1,675)
Dehydromucic acid

>  <Target> (1,675)
Others

>  <Form> (1,675)
free base

>  <CAS> (1,675)
3238-40-2

>  <URL> (1,675)
http://www.selleck.cn/products/2-5-furandicarboxylic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,676)
5019

>  <Formula> (1,676)
C9H10O2

>  <MolWeight> (1,676)
150.1745

>  <Cat> (1,676)
S6321

>  <Name> (1,676)
2-Phenylpropionic acid

>  <Synonyms> (1,676)
2-Phenylpropionate, Hydratropic acid, ¦Á-methyl-¦Á-toluic acid

>  <Target> (1,676)
Others

>  <Form> (1,676)
free base

>  <CAS> (1,676)
492-37-5

>  <URL> (1,676)
http://www.selleck.cn/products/phenylpropionic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,677)
5020

>  <Formula> (1,677)
C9H10O4

>  <MolWeight> (1,677)
182.1733

>  <Cat> (1,677)
S6323

>  <Name> (1,677)
2,6-Dimethoxybenzoic acid

>  <Synonyms> (1,677)
N/A

>  <Target> (1,677)
Others

>  <Form> (1,677)
free base

>  <CAS> (1,677)
1466-76-8

>  <URL> (1,677)
http://www.selleck.cn/products/2-6-dimethoxybenzoic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,678)
5022

>  <Formula> (1,678)
C9H10O3

>  <MolWeight> (1,678)
166.1739

>  <Cat> (1,678)
S6326

>  <Name> (1,678)
D-3-Phenyllactic acid

>  <Synonyms> (1,678)
N/A

>  <Target> (1,678)
Others

>  <Form> (1,678)
free base

>  <CAS> (1,678)
7326-19-4

>  <URL> (1,678)
http://www.selleck.cn/products/d-3-phenyllactic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,679)
5023

>  <Formula> (1,679)
C6H10O2

>  <MolWeight> (1,679)
114.1424

>  <Cat> (1,679)
S6327

>  <Name> (1,679)
trans-2-Methyl-2-pentenoic Acid

>  <Synonyms> (1,679)
(E)-2-Methyl-2-pentenoic Acid, strawberry acid

>  <Target> (1,679)
Others

>  <Form> (1,679)
free base

>  <CAS> (1,679)
16957-70-3

>  <URL> (1,679)
http://www.selleck.cn/products/trans-2-methyl-2-pentenoic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,680)
5024

>  <Formula> (1,680)
C4H6O3

>  <MolWeight> (1,680)
102.08864

>  <Cat> (1,680)
S6329

>  <Name> (1,680)
2-Oxobutanoic acid

>  <Synonyms> (1,680)
2-Oxobutyrate, 2-ketobutyric acid, 2-oxobutyric acid, alpha-ketobutyric acid, ¦Á-ketobutyric acid

>  <Target> (1,680)
Others

>  <Form> (1,680)
free base

>  <CAS> (1,680)
600-18-0

>  <URL> (1,680)
http://www.selleck.cn/products/oxobutanoic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,681)
5025

>  <Formula> (1,681)
C11H20O4

>  <MolWeight> (1,681)
216.2741

>  <Cat> (1,681)
S6333

>  <Name> (1,681)
Undecanedioic acid

>  <Synonyms> (1,681)
1,9-Nonanedicarboxylic acid; Undecanedionate

>  <Target> (1,681)
Others

>  <Form> (1,681)
free base

>  <CAS> (1,681)
1852-04-6

>  <URL> (1,681)
http://www.selleck.cn/products/undecanedioic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,682)
5026

>  <Formula> (1,682)
C7H8O3

>  <MolWeight> (1,682)
140.13662

>  <Cat> (1,682)
S6335

>  <Name> (1,682)
Ethyl maltol

>  <Synonyms> (1,682)
2-Ethyl-3-hydroxy-4H-pyran-4-one, 2-Ethyl pyromeconic acid

>  <Target> (1,682)
Others

>  <Form> (1,682)
free base

>  <CAS> (1,682)
4940-11-8

>  <URL> (1,682)
http://www.selleck.cn/products/ethyl-maltol.html

$$$$

csChFnd80/03192414582D

 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> (1,683)
5027

>  <Formula> (1,683)
C9H10O4

>  <MolWeight> (1,683)
182.1733

>  <Cat> (1,683)
S6338

>  <Name> (1,683)
3,4-Dihydroxyhydrocinnamic acid

>  <Synonyms> (1,683)
Dihydrocaffeic acid

>  <Target> (1,683)
Others

>  <Form> (1,683)
free base

>  <CAS> (1,683)
1078-61-1

>  <URL> (1,683)
http://www.selleck.cn/products/3-4-dihydroxyhydrocinnamic-acid.html

$$$$

csChFnd80/03192414582D

  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> (1,684)
5029

>  <Formula> (1,684)
C4H8O2S

>  <MolWeight> (1,684)
120.17012

>  <Cat> (1,684)
S6341

>  <Name> (1,684)
3-(Methylthio)propionic acid

>  <Synonyms> (1,684)
3-methylthiopropionate, 4-Thiapentanoic acid, 3-Methylsulfanylpropionic acid

>  <Target> (1,684)
Others

>  <Form> (1,684)
free base

>  <CAS> (1,684)
646-01-5

>  <URL> (1,684)
http://www.selleck.cn/products/methylthio-propionic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,685)
5032

>  <Formula> (1,685)
C14H26O4

>  <MolWeight> (1,685)
258.35384

>  <Cat> (1,685)
S6344

>  <Name> (1,685)
Tetradecanedioic acid

>  <Synonyms> (1,685)
Tetradecanedicarboxylate

>  <Target> (1,685)
Others

>  <Form> (1,685)
free base

>  <CAS> (1,685)
821-38-5

>  <URL> (1,685)
http://www.selleck.cn/products/tetradecanedioic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,686)
5036

>  <Formula> (1,686)
C8H16N4O3

>  <MolWeight> (1,686)
216.23764

>  <Cat> (1,686)
S6354

>  <Name> (1,686)
Ac-Arg-OH

>  <Synonyms> (1,686)
N-Acetyl-L-arginine

>  <Target> (1,686)
Others

>  <Form> (1,686)
free base

>  <CAS> (1,686)
155-84-0

>  <URL> (1,686)
http://www.selleck.cn/products/ac-arg-oh.html

$$$$

csChFnd80/03192414582D

 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> (1,687)
5037

>  <Formula> (1,687)
C26H42NNaO5

>  <MolWeight> (1,687)
471.60515

>  <Cat> (1,687)
S6355

>  <Name> (1,687)
Glycochenodeoxycholic acid sodium salt

>  <Synonyms> (1,687)
N/A

>  <Target> (1,687)
Others

>  <Form> (1,687)
sodium salt

>  <CAS> (1,687)
16564-43-5

>  <URL> (1,687)
http://www.selleck.cn/products/glycochenodeoxycholic-acid-sodium-salt.html

$$$$

csChFnd80/03192414582D

  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> (1,688)
5038

>  <Formula> (1,688)
C5H8O4

>  <MolWeight> (1,688)
132.11462

>  <Cat> (1,688)
S6356

>  <Name> (1,688)
2-Methylsuccinic acid

>  <Synonyms> (1,688)
Pyrotartaric acid; 2-methylbutanedioic acid; propane-1,2-dicarboxylic acid; Methylsuccinate

>  <Target> (1,688)
Others

>  <Form> (1,688)
free base

>  <CAS> (1,688)
498-21-5

>  <URL> (1,688)
http://www.selleck.cn/products/2-methylsuccinic-acid.html

$$$$

csChFnd80/03192414582D

  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
    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 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
    3.6904    1.2785    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,689)
5039

>  <Formula> (1,689)
C5H16Cl2N2

>  <MolWeight> (1,689)
175.09994

>  <Cat> (1,689)
S6357

>  <Name> (1,689)
1,5-Diaminopentane dihydrochloride

>  <Synonyms> (1,689)
Cadaverine dihydrochloride

>  <Target> (1,689)
Others

>  <Form> (1,689)
dihydrochloride

>  <CAS> (1,689)
1476-39-7

>  <URL> (1,689)
http://www.selleck.cn/products/1-5-diaminopentane-dihydrochloride.html

$$$$

csChFnd80/03192414582D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    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
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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  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
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    8.4870    2.8000    0.0000 C   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
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   16.5663    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2663    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5663    4.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    5.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6663    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
 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
 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> (1,690)
5043

>  <Formula> (1,690)
C25H27N3O5

>  <MolWeight> (1,690)
449.49898

>  <Cat> (1,690)
S8760

>  <Name> (1,690)
Iberdomide (CC220)

>  <Synonyms> (1,690)
N/A

>  <Target> (1,690)
Apoptosis related,E3 Ligase ,E3 ligase Ligand,Immunology & Inflammation related

>  <Form> (1,690)
free base

>  <CAS> (1,690)
1323403-33-3

>  <URL> (1,690)
http://www.selleck.cn/products/iberdomide.html

$$$$

csChFnd80/03192414582D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   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  1  0  0  0  0  0  0  0  0  0
    3.7772    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    5.8899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7872    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    6.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    5.8899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644    4.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    7.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 12  1  0  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,691)
5045

>  <Formula> (1,691)
C14H21N5O2S

>  <MolWeight> (1,691)
323.41384

>  <Cat> (1,691)
S8765

>  <Name> (1,691)
Abrocitinib (PF-04965842)

>  <Synonyms> (1,691)
N/A

>  <Target> (1,691)
JAK

>  <Form> (1,691)
free base

>  <CAS> (1,691)
1622902-68-4

>  <URL> (1,691)
http://www.selleck.cn/products/pf-04965842.html

$$$$

csChFnd80/03192414582D

 35 38  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 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
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4898    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    3.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,692)
5047

>  <Formula> (1,692)
C24H26FN7O3

>  <MolWeight> (1,692)
479.5067432

>  <Cat> (1,692)
S8780

>  <Name> (1,692)
AZD3229

>  <Synonyms> (1,692)
N/A

>  <Target> (1,692)
c-Kit,PDGFR

>  <Form> (1,692)
free base

>  <CAS> (1,692)
2248003-60-1

>  <URL> (1,692)
http://www.selleck.cn/products/azd3229.html

$$$$

csChFnd80/03192414582D

 24 26  0  0  0  0  0  0  0  0999 V2000
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    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
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 11 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,693)
5049

>  <Formula> (1,693)
C18H11F3N2O

>  <MolWeight> (1,693)
328.2879496

>  <Cat> (1,693)
S8807

>  <Name> (1,693)
PFK158

>  <Synonyms> (1,693)
N/A

>  <Target> (1,693)
Autophagy,PFKFB

>  <Form> (1,693)
free base

>  <CAS> (1,693)
1462249-75-7

>  <URL> (1,693)
http://www.selleck.cn/products/pfk158.html

$$$$

csChFnd80/03192414582D

  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> (1,694)
5052

>  <Formula> (1,694)
C5H9NO2

>  <MolWeight> (1,694)
115.13046

>  <Cat> (1,694)
S6016

>  <Name> (1,694)
D-Proline

>  <Synonyms> (1,694)
N/A

>  <Target> (1,694)
Others

>  <Form> (1,694)
free base

>  <CAS> (1,694)
344-25-2

>  <URL> (1,694)
http://www.selleck.cn/products/d-proline.html

$$$$

csChFnd80/03192414582D

  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> (1,695)
5053

>  <Formula> (1,695)
C5H7N3O

>  <MolWeight> (1,695)
125.12858

>  <Cat> (1,695)
S6021

>  <Name> (1,695)
5-Methylcytosine

>  <Synonyms> (1,695)
N/A

>  <Target> (1,695)
Others

>  <Form> (1,695)
free base

>  <CAS> (1,695)
554-01-8

>  <URL> (1,695)
http://www.selleck.cn/products/5-methylcytosine.html

$$$$

csChFnd80/03192414582D

 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> (1,696)
5055

>  <Formula> (1,696)
C9H10INO3

>  <MolWeight> (1,696)
307.08507

>  <Cat> (1,696)
S6044

>  <Name> (1,696)
H-Tyr(3-I)-OH

>  <Synonyms> (1,696)
3-Iodo-L-tyrosine

>  <Target> (1,696)
Hydroxylase

>  <Form> (1,696)
free base

>  <CAS> (1,696)
70-78-0

>  <URL> (1,696)
http://www.selleck.cn/products/h-tyr-3-I-oh.html

$$$$

csChFnd80/03192414582D

 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> (1,697)
5056

>  <Formula> (1,697)
C8H16N2O3

>  <MolWeight> (1,697)
188.22424

>  <Cat> (1,697)
S6054

>  <Name> (1,697)
Glycyl-L-leucine

>  <Synonyms> (1,697)
N/A

>  <Target> (1,697)
Others

>  <Form> (1,697)
free base

>  <CAS> (1,697)
869-19-2

>  <URL> (1,697)
http://www.selleck.cn/products/glycyl-l-leucine.html

$$$$

csChFnd80/03192414582D

  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> (1,698)
5057

>  <Formula> (1,698)
C4H9NO2

>  <MolWeight> (1,698)
103.11976

>  <Cat> (1,698)
S6056

>  <Name> (1,698)
N-Methylsarcosine

>  <Synonyms> (1,698)
N,N-Dimethylglycine, (Dimethylamino)acetic acid

>  <Target> (1,698)
Others

>  <Form> (1,698)
free base

>  <CAS> (1,698)
1118-68-9

>  <URL> (1,698)
http://www.selleck.cn/products/n-methylsarcosine.html

$$$$

csChFnd80/03192414582D

 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> (1,699)
5058

>  <Formula> (1,699)
C9H11NO3

>  <MolWeight> (1,699)
181.18854

>  <Cat> (1,699)
S6061

>  <Name> (1,699)
DL-m-Tyrosine

>  <Synonyms> (1,699)
N/A

>  <Target> (1,699)
Others

>  <Form> (1,699)
free base

>  <CAS> (1,699)
775-06-4

>  <URL> (1,699)
http://www.selleck.cn/products/dl-m-tyrosine.html

$$$$

csChFnd80/03192414582D

 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> (1,700)
5060

>  <Formula> (1,700)
C8H16N2O3

>  <MolWeight> (1,700)
188.22424

>  <Cat> (1,700)
S6075

>  <Name> (1,700)
Nepsilon-Acetyl-L-lysine

>  <Synonyms> (1,700)
N/A

>  <Target> (1,700)
Others

>  <Form> (1,700)
free base

>  <CAS> (1,700)
692-04-6

>  <URL> (1,700)
http://www.selleck.cn/products/nepsilon-acetyl-l-lysine.html

$$$$

csChFnd80/03192414582D

 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> (1,701)
5061

>  <Formula> (1,701)
C8H17NO2

>  <MolWeight> (1,701)
159.22608

>  <Cat> (1,701)
S6082

>  <Name> (1,701)
8-Aminooctanoic acid

>  <Synonyms> (1,701)
N/A

>  <Target> (1,701)
Others

>  <Form> (1,701)
free base

>  <CAS> (1,701)
1002-57-9

>  <URL> (1,701)
http://www.selleck.cn/products/8-aminooctanoic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,702)
5062

>  <Formula> (1,702)
C12H19ClN4O7P2S

>  <MolWeight> (1,702)
460.767382

>  <Cat> (1,702)
S6102

>  <Name> (1,702)
Thiamine pyrophosphate hydrochloride

>  <Synonyms> (1,702)
cocarboxylase hydrochloride

>  <Target> (1,702)
Vitamin

>  <Form> (1,702)
hydrochloride

>  <CAS> (1,702)
154-87-0

>  <URL> (1,702)
http://www.selleck.cn/products/thiamine-pyrophosphate-hydrochloride.html

$$$$

csChFnd80/03192414582D

 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> (1,703)
5064

>  <Formula> (1,703)
C9H10ClNO3

>  <MolWeight> (1,703)
215.6336

>  <Cat> (1,703)
S6106

>  <Name> (1,703)
3-Chloro-L-tyrosine

>  <Synonyms> (1,703)
N/A

>  <Target> (1,703)
Peroxidases

>  <Form> (1,703)
free base

>  <CAS> (1,703)
7423-93-0

>  <URL> (1,703)
http://www.selleck.cn/products/3-chloro-l-tyrosine.html

$$$$

csChFnd80/03192414582D

 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> (1,704)
5065

>  <Formula> (1,704)
C7H16N4O2

>  <MolWeight> (1,704)
188.22754

>  <Cat> (1,704)
S6109

>  <Name> (1,704)
H-HoArg-OH

>  <Synonyms> (1,704)
L-homoarginine

>  <Target> (1,704)
phosphatase

>  <Form> (1,704)
free base

>  <CAS> (1,704)
156-86-5

>  <URL> (1,704)
http://www.selleck.cn/products/h-hoarg-oh.html

$$$$

csChFnd80/03192414582D

 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> (1,705)
5066

>  <Formula> (1,705)
C7H14N2O3

>  <MolWeight> (1,705)
174.19766

>  <Cat> (1,705)
S6116

>  <Name> (1,705)
N-Acetylornithine

>  <Synonyms> (1,705)
N/A

>  <Target> (1,705)
Others

>  <Form> (1,705)
free base

>  <CAS> (1,705)
6205-08-9

>  <URL> (1,705)
http://www.selleck.cn/products/n-acetylornithine.html

$$$$

csChFnd80/03192414582D

 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> (1,706)
5067

>  <Formula> (1,706)
C7H14N2O3

>  <MolWeight> (1,706)
174.19766

>  <Cat> (1,706)
S6120

>  <Name> (1,706)
Glycyl-L-valine

>  <Synonyms> (1,706)
H-Gly-Val-OH, Glycylvaline

>  <Target> (1,706)
Others

>  <Form> (1,706)
free base

>  <CAS> (1,706)
1963-21-9

>  <URL> (1,706)
http://www.selleck.cn/products/glycyl-l-valine.html

$$$$

csChFnd80/03192414582D

 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> (1,707)
5068

>  <Formula> (1,707)
C7H15N3O3

>  <MolWeight> (1,707)
189.2123

>  <Cat> (1,707)
S6128

>  <Name> (1,707)
L-Homocitrulline

>  <Synonyms> (1,707)
N(6)-carbamoyl-L-lysine

>  <Target> (1,707)
Others

>  <Form> (1,707)
free base

>  <CAS> (1,707)
1190-49-4

>  <URL> (1,707)
http://www.selleck.cn/products/l-homocitrulline.html

$$$$

csChFnd80/03192414582D

  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> (1,708)
5069

>  <Formula> (1,708)
C3H5NO4

>  <MolWeight> (1,708)
119.0761

>  <Cat> (1,708)
S6129

>  <Name> (1,708)
Aminomalonic acid

>  <Synonyms> (1,708)
Aminomalonate, Aminopropanedioic acid

>  <Target> (1,708)
Others

>  <Form> (1,708)
free base

>  <CAS> (1,708)
1068-84-4

>  <URL> (1,708)
http://www.selleck.cn/products/aminomalonic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,709)
5070

>  <Formula> (1,709)
C7H12N2O3

>  <MolWeight> (1,709)
172.18178

>  <Cat> (1,709)
S6133

>  <Name> (1,709)
H-Gly-Pro-OH

>  <Synonyms> (1,709)
Glycyl proline, Glycyl-L-proline

>  <Target> (1,709)
Others

>  <Form> (1,709)
free base

>  <CAS> (1,709)
704-15-4

>  <URL> (1,709)
http://www.selleck.cn/products/h-gly-pro-oh.html

$$$$

csChFnd80/03192414582D

  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> (1,710)
5071

>  <Formula> (1,710)
C4H9NO2

>  <MolWeight> (1,710)
103.11976

>  <Cat> (1,710)
S6134

>  <Name> (1,710)
3-Aminoisobutyric acid

>  <Synonyms> (1,710)
3-Amino-2-methylpropanoic acid, 3-Aminoisobutyrate, ¦Â-aminoisobutyric acid

>  <Target> (1,710)
Others

>  <Form> (1,710)
free base

>  <CAS> (1,710)
144-90-1

>  <URL> (1,710)
http://www.selleck.cn/products/3-aminoisobutyric-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,711)
5072

>  <Formula> (1,711)
C5H11N3O2

>  <MolWeight> (1,711)
145.15974

>  <Cat> (1,711)
S6137

>  <Name> (1,711)
4-Guanidinobutanoic acid

>  <Synonyms> (1,711)
4-Guanidinobutanoate, gamma-Guanidinobutyric acid, gamma-Guanidinobutanoate

>  <Target> (1,711)
Others

>  <Form> (1,711)
free base

>  <CAS> (1,711)
463-00-3

>  <URL> (1,711)
http://www.selleck.cn/products/4-guanidinobutanoic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,712)
5073

>  <Formula> (1,712)
C10H16N4O3

>  <MolWeight> (1,712)
240.25904

>  <Cat> (1,712)
S6141

>  <Name> (1,712)
Anserine

>  <Synonyms> (1,712)
¦Â-alanyl-N-methylhistidine

>  <Target> (1,712)
Others

>  <Form> (1,712)
free base

>  <CAS> (1,712)
584-85-0

>  <URL> (1,712)
http://www.selleck.cn/products/anserine.html

$$$$

csChFnd80/03192414582D

  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> (1,713)
5074

>  <Formula> (1,713)
C6H13NO2

>  <MolWeight> (1,713)
131.17292

>  <Cat> (1,713)
S6142

>  <Name> (1,713)
3-Amino-4-methylpentanoic acid

>  <Synonyms> (1,713)
beta-Leucine, DL-Homovaline, DL-beta-leucine, beta-Aminoisocaproic acid

>  <Target> (1,713)
Others

>  <Form> (1,713)
free base

>  <CAS> (1,713)
5699-54-7

>  <URL> (1,713)
http://www.selleck.cn/products/3-amino-4-methylpentanoic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,714)
5075

>  <Formula> (1,714)
C9H18N2O3

>  <MolWeight> (1,714)
202.25082

>  <Cat> (1,714)
S6153

>  <Name> (1,714)
L-Leucyl-L-alanine Hydrate

>  <Synonyms> (1,714)
H-Leu-Ala-OH

>  <Target> (1,714)
Others

>  <Form> (1,714)
Hydrate

>  <CAS> (1,714)
7298-84-2

>  <URL> (1,714)
http://www.selleck.cn/products/l-leucyl-l-alanine-hydrate.html

$$$$

csChFnd80/03192414582D

  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> (1,715)
5078

>  <Formula> (1,715)
C4H9NO2

>  <MolWeight> (1,715)
103.11976

>  <Cat> (1,715)
S6203

>  <Name> (1,715)
H-Abu-OH

>  <Synonyms> (1,715)
2-Aminobutyric acid, 2-Aminobutanoic acid, Homoalanine, ¦Á-Aminobutanoic acid, Ethylglycine

>  <Target> (1,715)
Others

>  <Form> (1,715)
free base

>  <CAS> (1,715)
1492-24-6

>  <URL> (1,715)
http://www.selleck.cn/products/h-abu-oh.html

$$$$

csChFnd80/03192414582D

 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> (1,716)
5079

>  <Formula> (1,716)
C5H7KO4

>  <MolWeight> (1,716)
170.20498

>  <Cat> (1,716)
S6222

>  <Name> (1,716)
Ethyl potassium malonate

>  <Synonyms> (1,716)
Potassium 3-ethoxy-3-oxopropanoate, Malonic Acid Monoethyl Ester Potassium Salt

>  <Target> (1,716)
Dehydrogenase

>  <Form> (1,716)
free base

>  <CAS> (1,716)
6148-64-7

>  <URL> (1,716)
http://www.selleck.cn/products/ethyl-potassium-malonate.html

$$$$

csChFnd80/03192414582D

 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> (1,717)
5081

>  <Formula> (1,717)
C6H7N3O2

>  <MolWeight> (1,717)
153.13868

>  <Cat> (1,717)
S6230

>  <Name> (1,717)
Methyl 3-aminopyrazine-2-carboxylate

>  <Synonyms> (1,717)
N/A

>  <Target> (1,717)
Others

>  <Form> (1,717)
free base

>  <CAS> (1,717)
16298-03-6

>  <URL> (1,717)
http://www.selleck.cn/products/methyl-3-aminopyrazine-2-carboxylate.html

$$$$

csChFnd80/03192414582D

  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> (1,718)
5083

>  <Formula> (1,718)
C4H9NO2

>  <MolWeight> (1,718)
103.11976

>  <Cat> (1,718)
S6270

>  <Name> (1,718)
2-Aminoisobutyric acid

>  <Synonyms> (1,718)
NSC-16590, 2-Methylalanine, H-Aib-OH

>  <Target> (1,718)
Fungal

>  <Form> (1,718)
free base

>  <CAS> (1,718)
62-57-7

>  <URL> (1,718)
http://www.selleck.cn/products/nsc-16590.html

$$$$

csChFnd80/03192414582D

 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> (1,719)
5084

>  <Formula> (1,719)
C6H13NO4

>  <MolWeight> (1,719)
163.17172

>  <Cat> (1,719)
S6276

>  <Name> (1,719)
Bicine

>  <Synonyms> (1,719)
N,N-Bis(2-hydroxyethyl)glycine, Diethylolglycine, Diethanol glycine, Dihydroxyethylglycine

>  <Target> (1,719)
Others

>  <Form> (1,719)
free base

>  <CAS> (1,719)
150-25-4

>  <URL> (1,719)
http://www.selleck.cn/products/bicine.html

$$$$

csChFnd80/03192414582D

 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> (1,720)
5085

>  <Formula> (1,720)
C6H11Na3O12P2

>  <MolWeight> (1,720)
406.061172

>  <Cat> (1,720)
S6290

>  <Name> (1,720)
D-Fructose-1,6-diphosphate trisodium salt octahydrate

>  <Synonyms> (1,720)
FBP trisodium salt octahydrate

>  <Target> (1,720)
Others

>  <Form> (1,720)
trisodium salt octahydrate

>  <CAS> (1,720)
38099-82-0

>  <URL> (1,720)
http://www.selleck.cn/products/d-fructose-1-6-diphosphate-trisodium-salt-octahydrate.html

$$$$

csChFnd80/03192414582D

  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> (1,721)
5086

>  <Formula> (1,721)
C6H11NO2

>  <MolWeight> (1,721)
129.15704

>  <Cat> (1,721)
S6302

>  <Name> (1,721)
L(-)-Pipecolinic acid

>  <Synonyms> (1,721)
L-Homoproline

>  <Target> (1,721)
Others

>  <Form> (1,721)
free base

>  <CAS> (1,721)
3105-95-1

>  <URL> (1,721)
http://www.selleck.cn/products/l-pipecolinic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,722)
5087

>  <Formula> (1,722)
C10H12N5Na2O8P

>  <MolWeight> (1,722)
407.184281

>  <Cat> (1,722)
S6306

>  <Name> (1,722)
Guanosine 5'-monophosphate disodium salt

>  <Synonyms> (1,722)
5'-Guanylic acid disodium salt, guanylic acid disodium salt, guanosine monophosphate disodium salt

>  <Target> (1,722)
Others

>  <Form> (1,722)
disodium salt

>  <CAS> (1,722)
5550-12-9

>  <URL> (1,722)
http://www.selleck.cn/products/guanosine-5-monophosphate-disodium-salt.html

$$$$

csChFnd80/03192414582D

  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> (1,723)
5090

>  <Formula> (1,723)
C6H11NO2

>  <MolWeight> (1,723)
129.15704

>  <Cat> (1,723)
S6322

>  <Name> (1,723)
Pipecolic acid

>  <Synonyms> (1,723)
piperidine-2-carboxylic acid

>  <Target> (1,723)
Immunology & Inflammation related

>  <Form> (1,723)
free base

>  <CAS> (1,723)
535-75-1

>  <URL> (1,723)
http://www.selleck.cn/products/pipecolic-acid.html

$$$$

csChFnd80/03192414582D

 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> (1,724)
5091

>  <Formula> (1,724)
C10H15N5O10P2R

>  <MolWeight> (1,724)
427.201122

>  <Cat> (1,724)
S6325

>  <Name> (1,724)
Adenosine 5¡ä-diphosphate sodium salt

>  <Synonyms> (1,724)
Adenosine diphosphate sodium salt, ADP sodium salt, Adenosine 5¡ä-pyrophosphate sodium salt, Adenosine pyrophosphate sodium salt

>  <Target> (1,724)
Others

>  <Form> (1,724)
sodium salt

>  <CAS> (1,724)
20398-34-9

>  <URL> (1,724)
http://www.selleck.cn/products/adenosine-5-diphosphate-sodium-salt.html

$$$$

csChFnd80/03192414582D

  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
    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
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,725)
5092

>  <Formula> (1,725)
C4H9NO2

>  <MolWeight> (1,725)
103.11976

>  <Cat> (1,725)
S6330

>  <Name> (1,725)
D(-)-2-Aminobutyric acid

>  <Synonyms> (1,725)
N/A

>  <Target> (1,725)
Others

>  <Form> (1,725)
free base

>  <CAS> (1,725)
2623-91-8

>  <URL> (1,725)
http://www.selleck.cn/products/d-2-aminobutyric-acid.html

$$$$

csChFnd80/03192414582D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,726)
5093

>  <Formula> (1,726)
C5H11NO2

>  <MolWeight> (1,726)
117.14634

>  <Cat> (1,726)
S6334

>  <Name> (1,726)
DL-Norvaline

>  <Synonyms> (1,726)
2-Aminopentanoic acid, H-DL-Nva-OH, 2-Aminovaleric acid, ¦Á-Aminopentanoic acid

>  <Target> (1,726)
Arginase

>  <Form> (1,726)
free base

>  <CAS> (1,726)
760-78-1

>  <URL> (1,726)
http://www.selleck.cn/products/dl-norvaline.html

$$$$

csChFnd80/03192414582D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    4.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,727)
5094

>  <Formula> (1,727)
C21H19ClNO4+

>  <MolWeight> (1,727)
384.83286

>  <Cat> (1,727)
S1292

>  <Name> (1,727)
Chelerythrine Chloride (NSC 646662)

>  <Synonyms> (1,727)
Broussonpapyrine chloride

>  <Target> (1,727)
PKC

>  <Form> (1,727)
Chloride

>  <CAS> (1,727)
3895-92-9

>  <URL> (1,727)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,728)
5096

>  <Formula> (1,728)
C16H24N2O4

>  <MolWeight> (1,728)
308.37276

>  <Cat> (1,728)
S1591

>  <Name> (1,728)
Bestatin (NK421)

>  <Synonyms> (1,728)
Ubenimex,NK421

>  <Target> (1,728)
Immunology & Inflammation related

>  <Form> (1,728)
Free Base

>  <CAS> (1,728)
58970-76-6

>  <URL> (1,728)
http://www.selleck.cn/products/Ubenimex(Bestatin).html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,729)
5102

>  <Formula> (1,729)
C18H21F2N7O

>  <MolWeight> (1,729)
389.4024464

>  <Cat> (1,729)
S8804

>  <Name> (1,729)
Brepocitinib (PF-06700841)

>  <Synonyms> (1,729)
PF-841

>  <Target> (1,729)
JAK

>  <Form> (1,729)
Free Base

>  <CAS> (1,729)
1883299-62-4

>  <URL> (1,729)
http://www.selleck.cn/products/pf-06700841.html

$$$$

csChFnd80/03192414582D

 33 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,730)
5104

>  <Formula> (1,730)
C22H21F4N3O4

>  <MolWeight> (1,730)
467.4134528

>  <Cat> (1,730)
S8821

>  <Name> (1,730)
GSK3179106

>  <Synonyms> (1,730)
N/A

>  <Target> (1,730)
c-RET

>  <Form> (1,730)
Free Base

>  <CAS> (1,730)
1627856-64-7

>  <URL> (1,730)
http://www.selleck.cn/products/gsk3179106.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,731)
5106

>  <Formula> (1,731)
C15H19Br2ClN4

>  <MolWeight> (1,731)
450.59916

>  <Cat> (1,731)
S8840

>  <Name> (1,731)
SEL120 (SEL120-34A) hydrochloride

>  <Synonyms> (1,731)
SEL120-34

>  <Target> (1,731)
CDK

>  <Form> (1,731)
hydrochloride

>  <CAS> (1,731)
1609452-30-3

>  <URL> (1,731)
http://www.selleck.cn/products/sel120.html

$$$$

csChFnd80/03192414582D

 26 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  1  0  0  0
  4 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  6  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  1  0  0  0
  9 19  1  1  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 16  1  1  0  0  0
 13 17  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 22  2  0  0  0  0
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 19 21  1  0  0  0  0
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M  END
>  <Mol_ID> (1,732)
5108

>  <Formula> (1,732)
C19H22O5

>  <MolWeight> (1,732)
330.37498

>  <Cat> (1,732)
S9333

>  <Name> (1,732)
Gibberellins A4/A7

>  <Synonyms> (1,732)
Gibberellin A4&A7

>  <Target> (1,732)
Others

>  <Form> (1,732)
Free Base

>  <CAS> (1,732)
8030-53-3

>  <URL> (1,732)
https://www.selleckchem.com/products/gibberellin-a4-a7.html

$$$$

csChFnd80/03192414582D

 12 12  0  0  0  0  0  0  0  0999 V2000
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    2.4223    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 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
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,733)
5111

>  <Formula> (1,733)
C9H8O3

>  <MolWeight> (1,733)
164.15802

>  <Cat> (1,733)
S9564

>  <Name> (1,733)
p-Hydroxy-cinnamic Acid

>  <Synonyms> (1,733)
N/A

>  <Target> (1,733)
Anti-infection

>  <Form> (1,733)
Free Base

>  <CAS> (1,733)
7400-08-0

>  <URL> (1,733)
http://www.selleck.cn/products/hydroxy-cinnamic-acid.html

$$$$

csChFnd80/03192414582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8860    2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6791    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5034    5.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,734)
5114

>  <Formula> (1,734)
C15H8O6

>  <MolWeight> (1,734)
284.22042

>  <Cat> (1,734)
S2400

>  <Name> (1,734)
Rheic Acid

>  <Synonyms> (1,734)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (1,734)
FTO,Immunology & Inflammation related

>  <Form> (1,734)
Free Base

>  <CAS> (1,734)
478-43-3

>  <URL> (1,734)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/03192414582D

 31 35  0  0  0  0  0  0  0  0999 V2000
    3.4240    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    2.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141    5.3602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7447    6.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524    6.4928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,735)
5118

>  <Formula> (1,735)
C23H21N5O3

>  <MolWeight> (1,735)
415.44454

>  <Cat> (1,735)
S2780

>  <Name> (1,735)
I-BET151 (GSK1210151A)

>  <Synonyms> (1,735)
N/A

>  <Target> (1,735)
Epigenetic Reader Domain

>  <Form> (1,735)
Free Base

>  <CAS> (1,735)
1300031-49-5

>  <URL> (1,735)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/03192414582D

 29 31  0  0  0  0  0  0  0  0999 V2000
   15.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5001    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4002    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7001    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3002    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2002    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 29 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,736)
5119

>  <Formula> (1,736)
C24H29N3O2

>  <MolWeight> (1,736)
391.50596

>  <Cat> (1,736)
S2799

>  <Name> (1,736)
Daporinad

>  <Synonyms> (1,736)
FK866, APO866

>  <Target> (1,736)
Autophagy,NAMPT,Transferase

>  <Form> (1,736)
Free Base

>  <CAS> (1,736)
658084-64-1

>  <URL> (1,736)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/03192414582D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 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    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  1  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 12  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  1  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 25  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,737)
5134

>  <Formula> (1,737)
C21H22N2O7

>  <MolWeight> (1,737)
414.40858

>  <Cat> (1,737)
S5859

>  <Name> (1,737)
Sancycline

>  <Synonyms> (1,737)
Bonomycin, Norcycline, GS 2147

>  <Target> (1,737)
Antibiotics

>  <Form> (1,737)
Free Base

>  <CAS> (1,737)
808-26-4

>  <URL> (1,737)
http://www.selleck.cn/products/sancycline.html

$$$$

csChFnd80/03192414582D

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.8984    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7214    0.2668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7221    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    1.3751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8007    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4781    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4782    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
 18  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
 10  5  2  0  0  0  0
 16  5  1  0  0  0  0
 19  6  1  0  0  0  0
 11  7  1  0  0  0  0
  8 11  1  0  0  0  0
  9  8  2  0  0  0  0
 12  9  1  0  0  0  0
 14 10  1  0  0  0  0
 10 13  1  0  0  0  0
 13 12  2  0  0  0  0
 20 14  1  0  0  0  0
 15 20  1  0  0  0  0
 21 15  1  0  0  0  0
 17 21  1  0  0  0  0
 22 17  1  0  0  0  0
 24 18  2  0  0  0  0
 23 19  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,738)
5136

>  <Formula> (1,738)
C18H21N3O2S

>  <MolWeight> (1,738)
343.44324

>  <Cat> (1,738)
S5885

>  <Name> (1,738)
Rabeprazole Related Compound E

>  <Synonyms> (1,738)
Rabeprazole thioether

>  <Target> (1,738)
Proton Pump

>  <Form> (1,738)
Free Base

>  <CAS> (1,738)
117977-21-6

>  <URL> (1,738)
http://www.selleck.cn/products/rabeprazole-related-compound-e.html

$$$$

csChFnd80/03192414582D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8436    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    1.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    2.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606    3.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4721    1.4294    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2104    1.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6845    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4563    3.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8563    2.0526    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.3563    3.2651    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
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,739)
5137

>  <Formula> (1,739)
C13H22N2O6S

>  <MolWeight> (1,739)
334.38858

>  <Cat> (1,739)
S5886

>  <Name> (1,739)
Hodostin

>  <Synonyms> (1,739)
Neostigmine methyl sulfate, Syntostigmin, Neostigmeth

>  <Target> (1,739)
AChR

>  <Form> (1,739)
Free Base

>  <CAS> (1,739)
51-60-5

>  <URL> (1,739)
http://www.selleck.cn/products/hodostin.html

$$$$

csChFnd80/03192414582D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.0655    3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    4.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3656    4.4831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352    5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    6.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180    5.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8002    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    9.1989    4.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5817    5.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4627    4.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9608    2.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5780    2.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6971    3.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
  3 10  1  0  0  0  0
  8 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,740)
5139

>  <Formula> (1,740)
C16H20N4O2

>  <MolWeight> (1,740)
300.3556

>  <Cat> (1,740)
S5932

>  <Name> (1,740)
BIA 10-2474

>  <Synonyms> (1,740)
N/A

>  <Target> (1,740)
FAAH

>  <Form> (1,740)
Free Base

>  <CAS> (1,740)
1233855-46-3

>  <URL> (1,740)
http://www.selleck.cn/products/bia-10-2474.html

$$$$

csChFnd80/03192414582D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.6376    4.1967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    6.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    7.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2786    6.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2786    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0587    4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134    4.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    2.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7232    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
  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
  9 13  1  0  0  0  0
  8  9  1  0  0  0  0
  1  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  1 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,741)
5146

>  <Formula> (1,741)
C17H19N3

>  <MolWeight> (1,741)
265.35286

>  <Cat> (1,741)
S5946

>  <Name> (1,741)
Argireline

>  <Synonyms> (1,741)
N/A

>  <Target> (1,741)
Others

>  <Form> (1,741)
Free Base

>  <CAS> (1,741)
91-75-8

>  <URL> (1,741)
http://www.selleck.cn/products/argireline.html

$$$$

csChFnd80/03192414582D

 31 34  0  0  0  0  0  0  0  0999 V2000
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193620-69-8

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http://www.selleck.cn/products/tas-301.html

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csChFnd80/03192414582D

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GPR

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1802326-66-4

>  <URL> (1,748)
http://www.selleck.cn/products/jnj-63533054.html

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csChFnd80/03192414582D

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N/A

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>  <CAS> (1,749)
898800-26-5

>  <URL> (1,749)
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Free Base

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458-35-5

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23696-85-7

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  1  4  1  0  0  0  0
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  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  2  0  0  0  0
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M  END
>  <Mol_ID> (1,752)
5180

>  <Formula> (1,752)
C17H19N3O2S

>  <MolWeight> (1,752)
329.41666

>  <Cat> (1,752)
S6438

>  <Name> (1,752)
Ufiprazole

>  <Synonyms> (1,752)
Omeprazole sulfide

>  <Target> (1,752)
Proton Pump

>  <Form> (1,752)
Free Base

>  <CAS> (1,752)
73590-85-9

>  <URL> (1,752)
http://www.selleck.cn/products/ufiprazole.html

$$$$

csChFnd80/03192414582D

 22 23  0  0  0  0  0  0  0  0999 V2000
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   12.1161    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,753)
5191

>  <Formula> (1,753)
C17H18F2N2O

>  <MolWeight> (1,753)
304.3344264

>  <Cat> (1,753)
S2132

>  <Name> (1,753)
SR-4370

>  <Synonyms> (1,753)
N/A

>  <Target> (1,753)
HDAC

>  <Form> (1,753)
Free Base

>  <CAS> (1,753)
1816294-67-3

>  <URL> (1,753)
http://www.selleck.cn/products/sr4370.html

$$$$

csChFnd80/03192414582D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
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 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,754)
5192

>  <Formula> (1,754)
C13H9BrClNO2

>  <MolWeight> (1,754)
326.57306

>  <Cat> (1,754)
S6451

>  <Name> (1,754)
Salifungin

>  <Synonyms> (1,754)
Multifungin, Bromosalicylchloranilide

>  <Target> (1,754)
Fungal

>  <Form> (1,754)
Free Base

>  <CAS> (1,754)
3679-64-9

>  <URL> (1,754)
http://www.selleck.cn/products/salifungin.html

$$$$

csChFnd80/03192414582D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  5 10  2  0  0  0  0
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 13 14  2  0  0  0  0
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 16 20  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,755)
5203

>  <Formula> (1,755)
C16H15NO3

>  <MolWeight> (1,755)
269.2952

>  <Cat> (1,755)
S6464

>  <Name> (1,755)
Ftaxilide

>  <Synonyms> (1,755)
N/A

>  <Target> (1,755)
Bacterial

>  <Form> (1,755)
Free Base

>  <CAS> (1,755)
19368-18-4

>  <URL> (1,755)
http://www.selleck.cn/products/ftaxilide.html

$$$$

csChFnd80/03192414582D

 24 26  0  0  0  0  0  0  0  0999 V2000
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    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
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    2.4368    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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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
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  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
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 11 16  1  0  0  0  0
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 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,756)
5209

>  <Formula> (1,756)
C20H24N2OS

>  <MolWeight> (1,756)
340.48236

>  <Cat> (1,756)
S6471

>  <Name> (1,756)
Lucanthone

>  <Synonyms> (1,756)
N/A

>  <Target> (1,756)
Autophagy

>  <Form> (1,756)
Free Base

>  <CAS> (1,756)
479-50-5

>  <URL> (1,756)
http://www.selleck.cn/products/lucanthone.html

$$$$

csChFnd80/03192414582D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    7.2872    3.4963    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
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,757)
5214

>  <Formula> (1,757)
C9H10O4

>  <MolWeight> (1,757)
182.1733

>  <Cat> (1,757)
S6479

>  <Name> (1,757)
Isohomovanillic acid

>  <Synonyms> (1,757)
N/A

>  <Target> (1,757)
Others

>  <Form> (1,757)
Free Base

>  <CAS> (1,757)
1131-94-8

>  <URL> (1,757)
http://www.selleck.cn/products/isohomovanillic-acid.html

$$$$

csChFnd80/03192414582D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    8.6300    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3737    5.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7260    5.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,758)
5216

>  <Formula> (1,758)
C24H38O3

>  <MolWeight> (1,758)
374.55672

>  <Cat> (1,758)
S6481

>  <Name> (1,758)
3beta-hydroxy-delta5-cholenic acid

>  <Synonyms> (1,758)
N/A

>  <Target> (1,758)
Others

>  <Form> (1,758)
Free Base

>  <CAS> (1,758)
5255-17-4

>  <URL> (1,758)
http://www.selleck.cn/products/3beta-hydroxy-delta5-cholenic-acid.html

$$$$

csChFnd80/03192414582D

  8  7  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
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,759)
5218

>  <Formula> (1,759)
C2H8NO4P

>  <MolWeight> (1,759)
141.062981

>  <Cat> (1,759)
S6483

>  <Name> (1,759)
O-Phosphoethanolamine

>  <Synonyms> (1,759)
N/A

>  <Target> (1,759)
Others

>  <Form> (1,759)
Free Base

>  <CAS> (1,759)
1071-23-4

>  <URL> (1,759)
http://www.selleck.cn/products/o-phosphoethanolamine.html

$$$$

csChFnd80/03192414582D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 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> (1,760)
5223

>  <Formula> (1,760)
C19H18N4O3

>  <MolWeight> (1,760)
350.37122

>  <Cat> (1,760)
S8684

>  <Name> (1,760)
Selective JAK3 inhibitor 1

>  <Synonyms> (1,760)
N/A

>  <Target> (1,760)
JAK

>  <Form> (1,760)
Free Base

>  <CAS> (1,760)
1443235-95-7

>  <URL> (1,760)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/03192414582D

 32 36  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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  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
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 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
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 22  7  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 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
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M  END
>  <Mol_ID> (1,761)
5224

>  <Formula> (1,761)
C23H20FN7O

>  <MolWeight> (1,761)
429.4496032

>  <Cat> (1,761)
S8693

>  <Name> (1,761)
Selective PI3K¦Ä Inhibitor 1 (compound 7n)

>  <Synonyms> (1,761)
N/A

>  <Target> (1,761)
PI3K

>  <Form> (1,761)
Free Base

>  <CAS> (1,761)
2088525-31-7

>  <URL> (1,761)
http://www.selleck.cn/products/selective-pi3k-inhibitor-1.html

$$$$

csChFnd80/03192414582D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,762)
5226

>  <Formula> (1,762)
C26H22N4O3

>  <MolWeight> (1,762)
438.47788

>  <Cat> (1,762)
S8739

>  <Name> (1,762)
PLX51107

>  <Synonyms> (1,762)
N/A

>  <Target> (1,762)
Epigenetic Reader Domain

>  <Form> (1,762)
Free Base

>  <CAS> (1,762)
1627929-55-8

>  <URL> (1,762)
http://www.selleck.cn/products/plx51107.html

$$$$

csChFnd80/03192414582D

 28 30  0  0  0  0  0  0  0  0999 V2000
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N/A

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MCT

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>  <URL> (1,763)
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5228

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C19H16N4O3

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>  <Target> (1,764)
Epigenetic Reader Domain

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Free Base

>  <CAS> (1,764)
1628607-64-6

>  <URL> (1,764)
http://www.selleck.cn/products/incb054329.html

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415.35722

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S8769

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>  <Synonyms> (1,765)
N/A

>  <Target> (1,765)
HDAC

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Free Base

>  <CAS> (1,765)
1236199-60-2

>  <URL> (1,765)
http://www.selleck.cn/products/tinostamustine.html

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>  <Synonyms> (1,766)
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BTK

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1691249-45-2

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Ferroptosis

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Free Base

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2271358-64-4

>  <URL> (1,767)
http://www.selleck.cn/products/uamc-3203.html

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>  <Synonyms> (1,768)
N/A

>  <Target> (1,768)
Autophagy,ULK

>  <Form> (1,768)
Free Base

>  <CAS> (1,768)
2443816-45-1

>  <URL> (1,768)
http://www.selleck.cn/products/ulk-101.html

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N/A

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CFTR

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>  <CAS> (1,769)
1628416-28-3

>  <URL> (1,769)
http://www.selleck.cn/products/fdl169.html

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M  END
>  <Mol_ID> (1,771)
6471

>  <Formula> (1,771)
C14H14ClFN8

>  <MolWeight> (1,771)
348.7659632

>  <Cat> (1,771)
S2162

>  <Name> (1,771)
AZD1480

>  <Synonyms> (1,771)
N/A

>  <Target> (1,771)
JAK

>  <Form> (1,771)
free base

>  <CAS> (1,771)
935666-88-9

>  <URL> (1,771)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/03192414582D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,772)
6482

>  <Formula> (1,772)
C12H12O2

>  <MolWeight> (1,772)
188.22248

>  <Cat> (1,772)
S6493

>  <Name> (1,772)
n-Butylidenephthalide

>  <Synonyms> (1,772)
(Z)-Butylidenephthalide, 3-Butylidenephthalide, Butylidenephthalide

>  <Target> (1,772)
Others

>  <Form> (1,772)
free base

>  <CAS> (1,772)
551-08-6

>  <URL> (1,772)
http://www.selleck.cn/products/n-butylidenephthalide.html

$$$$

csChFnd80/03192414582D

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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,773)
6484

>  <Formula> (1,773)
C8H7BrO3

>  <MolWeight> (1,773)
231.04338

>  <Cat> (1,773)
S6495

>  <Name> (1,773)
6-Bromo-2-hydroxy-3-methoxybenzaldehyde

>  <Synonyms> (1,773)
N/A

>  <Target> (1,773)
IRE1

>  <Form> (1,773)
free base

>  <CAS> (1,773)
20035-41-0

>  <URL> (1,773)
http://www.selleck.cn/products/6-bromo-2-hydroxy-3-methoxybenzaldehyde.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,774)
6485

>  <Formula> (1,774)
C24H38N2O4

>  <MolWeight> (1,774)
418.56952

>  <Cat> (1,774)
S6496

>  <Name> (1,774)
Genz-123346 free base

>  <Synonyms> (1,774)
N/A

>  <Target> (1,774)
Prostaglandin Receptor

>  <Form> (1,774)
free base

>  <CAS> (1,774)
491833-30-8

>  <URL> (1,774)
http://www.selleck.cn/products/genz-123346-free-base.html

$$$$

csChFnd80/03192414582D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,775)
6486

>  <Formula> (1,775)
C13H13NO3S

>  <MolWeight> (1,775)
263.31222

>  <Cat> (1,775)
S6497

>  <Name> (1,775)
SMI-16a

>  <Synonyms> (1,775)
N/A

>  <Target> (1,775)
Pim

>  <Form> (1,775)
free base

>  <CAS> (1,775)
587852-28-6

>  <URL> (1,775)
http://www.selleck.cn/products/smi-16a.html

$$$$

csChFnd80/03192414582D

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N/A

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LIM kinase

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free base

>  <CAS> (1,776)
924473-59-6

>  <URL> (1,776)
http://www.selleck.cn/products/t56-limki.html

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csChFnd80/03192414582D

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6488

>  <Formula> (1,777)
C16H13ClN4

>  <MolWeight> (1,777)
296.75422

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S6499

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PF-6260933

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PF-06260933

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MAP4K

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free base

>  <CAS> (1,777)
1811510-56-1

>  <URL> (1,777)
http://www.selleck.cn/products/pf-6260933.html

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csChFnd80/03192414582D

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>  <Mol_ID> (1,778)
6489

>  <Formula> (1,778)
C16H13FN2O2

>  <MolWeight> (1,778)
284.2850232

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S6500

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KX1-004

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Src

>  <Form> (1,778)
free base

>  <CAS> (1,778)
518058-84-9

>  <URL> (1,778)
http://www.selleck.cn/products/kx1-004.html

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csChFnd80/03192414582D

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>  <Formula> (1,779)
C25H25N3O2S

>  <MolWeight> (1,779)
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>  <Cat> (1,779)
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>  <Name> (1,779)
NVP 231

>  <Synonyms> (1,779)
N/A

>  <Target> (1,779)
Caspase,Others

>  <Form> (1,779)
free base

>  <CAS> (1,779)
362003-83-6

>  <URL> (1,779)
http://www.selleck.cn/products/nvp-231.html

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csChFnd80/03192414582D

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>  <Target> (1,780)
BACE

>  <Form> (1,780)
free base

>  <CAS> (1,780)
333745-53-2

>  <URL> (1,780)
http://www.selleck.cn/products/lx2343.html

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  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
 12  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 16  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 10 11  1  0  0  0  0
 19 11  1  0  0  0  0
 13 17  1  0  0  0  0
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 18 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20 16  2  0  0  0  0
 19 21  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,781)
6493

>  <Formula> (1,781)
C16H15N3O2

>  <MolWeight> (1,781)
281.3092

>  <Cat> (1,781)
S6506

>  <Name> (1,781)
Compound 401

>  <Synonyms> (1,781)
N/A

>  <Target> (1,781)
DNA-PK,mTOR

>  <Form> (1,781)
free base

>  <CAS> (1,781)
168425-64-7

>  <URL> (1,781)
http://www.selleck.cn/products/compound-401.html

$$$$

csChFnd80/03192414582D

 32 36  0  0  0  0  0  0  0  0999 V2000
   15.9492    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2244    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
   11.0995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    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
  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  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
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 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> (1,782)
6495

>  <Formula> (1,782)
C24H26N4O3S

>  <MolWeight> (1,782)
450.55324

>  <Cat> (1,782)
S6508

>  <Name> (1,782)
Mitapivat

>  <Synonyms> (1,782)
AG-348

>  <Target> (1,782)
PKM

>  <Form> (1,782)
free base

>  <CAS> (1,782)
1260075-17-9

>  <URL> (1,782)
http://www.selleck.cn/products/mitapivat.html

$$$$

csChFnd80/03192414582D

 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
    9.8052    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6052    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4344    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5628    0.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9989    6.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4157    6.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9989    7.6838    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.4157    7.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2058    8.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000   11.5535    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 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> (1,783)
6497

>  <Formula> (1,783)
C14H19Cl2N3O2S

>  <MolWeight> (1,783)
364.29056

>  <Cat> (1,783)
S6510

>  <Name> (1,783)
Iso-H7 dihydrochloride

>  <Synonyms> (1,783)
N/A

>  <Target> (1,783)
Phosphorylase

>  <Form> (1,783)
dihydrochloride

>  <CAS> (1,783)
140663-38-3

>  <URL> (1,783)
http://www.selleck.cn/products/iso-h7-dihydrochloride.html

$$$$

csChFnd80/03192414582D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.3124    4.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    2.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9224    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1620    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3652    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3471    0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  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> (1,784)
6498

>  <Formula> (1,784)
C13H19NO2

>  <MolWeight> (1,784)
221.29546

>  <Cat> (1,784)
S6511

>  <Name> (1,784)
RIPA-56

>  <Synonyms> (1,784)
N/A

>  <Target> (1,784)
RIP kinase

>  <Form> (1,784)
free base

>  <CAS> (1,784)
1956370-21-0

>  <URL> (1,784)
http://www.selleck.cn/products/ripa-56.html

$$$$

csChFnd80/03192414582D

 21 21  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    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9135    3.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1290    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1290    5.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151    6.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3415    6.3063    0.0000 O   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
    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
    6.0622    3.5000    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  3  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 14  1  0  0  0  0
  2 13  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,785)
6499

>  <Formula> (1,785)
C16H23NO4

>  <MolWeight> (1,785)
293.35812

>  <Cat> (1,785)
S6512

>  <Name> (1,785)
Defensamide (MHP)

>  <Synonyms> (1,785)
N/A

>  <Target> (1,785)
SPHK

>  <Form> (1,785)
free base

>  <CAS> (1,785)
1104874-94-3

>  <URL> (1,785)
http://www.selleck.cn/products/defensamide.html

$$$$

csChFnd80/03192414582D

 13 14  0  0  0  0  0  0  0  0999 V2000
    6.4229    0.0798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    0.5124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    2.3451    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
    8.8870    2.7353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    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
    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
    3.5000    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  3  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
 10 13  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,786)
6502

>  <Formula> (1,786)
C9H6OS3

>  <MolWeight> (1,786)
226.33834

>  <Cat> (1,786)
S6518

>  <Name> (1,786)
Desmethylanethol trithione

>  <Synonyms> (1,786)
ADT-OH

>  <Target> (1,786)
AChR

>  <Form> (1,786)
free base

>  <CAS> (1,786)
18274-81-2

>  <URL> (1,786)
http://www.selleck.cn/products/desmethylanethol-trithione.html

$$$$

csChFnd80/03192414582D

 23 25  0  0  0  0  0  0  0  0999 V2000
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   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8000    0.0000 N   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
    7.2747    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    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
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413599-62-9

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1454585-06-8

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1532593-30-8

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free base

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155798-08-6

>  <URL> (1,803)
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865285-29-6

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315703-52-7

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1796596-46-7

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1028327-66-3

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6531

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352.3871

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PI4K

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1513879-21-4

>  <URL> (1,808)
http://www.selleck.cn/products/bqr695.html

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TLR

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free base

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111797-22-9

>  <URL> (1,809)
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M  END
>  <Mol_ID> (1,811)
6534

>  <Formula> (1,811)
C11H7IN2O4

>  <MolWeight> (1,811)
358.08875

>  <Cat> (1,811)
S6575

>  <Name> (1,811)
C-176

>  <Synonyms> (1,811)
N/A

>  <Target> (1,811)
STING

>  <Form> (1,811)
free base

>  <CAS> (1,811)
314054-00-7

>  <URL> (1,811)
http://www.selleck.cn/products/c-176-sting-inhibitor.html

$$$$

csChFnd80/03192414582D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  1  4  1  0  0  0  0
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  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
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M  END
>  <Mol_ID> (1,812)
6535

>  <Formula> (1,812)
C13H12FN5

>  <MolWeight> (1,812)
257.2662832

>  <Cat> (1,812)
S6576

>  <Name> (1,812)
BW-A78U

>  <Synonyms> (1,812)
N/A

>  <Target> (1,812)
PDE

>  <Form> (1,812)
free base

>  <CAS> (1,812)
101155-02-6

>  <URL> (1,812)
http://www.selleck.cn/products/bw-a78u.html

$$$$

csChFnd80/03192414582D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   10.6542    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  3 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,813)
6537

>  <Formula> (1,813)
C16H16F3N5

>  <MolWeight> (1,813)
335.3269496

>  <Cat> (1,813)
S6578

>  <Name> (1,813)
Longdaysin

>  <Synonyms> (1,813)
N/A

>  <Target> (1,813)
Casein Kinase

>  <Form> (1,813)
free base

>  <CAS> (1,813)
1353867-91-0

>  <URL> (1,813)
http://www.selleck.cn/products/longdaysin.html

$$$$

csChFnd80/03192414582D

 12  9  0  0  0  0  0  0  0  0999 V2000
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    6.6385    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2758    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4882    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  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
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  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,814)
6538

>  <Formula> (1,814)
C6H20Cl2N4

>  <MolWeight> (1,814)
219.1558

>  <Cat> (1,814)
S6585

>  <Name> (1,814)
Triethylenetetramine Dihydrochloride

>  <Synonyms> (1,814)
TETA 2HCl, Trientine Dihydrochloride

>  <Target> (1,814)
Others

>  <Form> (1,814)
Dihydrochloride

>  <CAS> (1,814)
38260-01-4

>  <URL> (1,814)
http://www.selleck.cn/products/triethylenetetramine-dihydrochloride.html

$$$$

csChFnd80/03192414582D

 18 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,815)
6544

>  <Formula> (1,815)
C15H12ClNO

>  <MolWeight> (1,815)
257.71488

>  <Cat> (1,815)
S6605

>  <Name> (1,815)
AR7

>  <Synonyms> (1,815)
N/A

>  <Target> (1,815)
Retinoid Receptor

>  <Form> (1,815)
free base

>  <CAS> (1,815)
80306-38-3

>  <URL> (1,815)
http://www.selleck.cn/products/ar7.html

$$$$

csChFnd80/03192414582D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   14.5492    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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6546

>  <Formula> (1,816)
C24H23N3O5

>  <MolWeight> (1,816)
433.45652

>  <Cat> (1,816)
S6609

>  <Name> (1,816)
JZL195

>  <Synonyms> (1,816)
N/A

>  <Target> (1,816)
FAAH,Lipase

>  <Form> (1,816)
free base

>  <CAS> (1,816)
1210004-12-8

>  <URL> (1,816)
http://www.selleck.cn/products/jzl195.html

$$$$

csChFnd80/03192414582D

 32 34  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  4  5  2  0  0  0  0
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  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 12 15  1  0  0  0  0
  4 11  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 19  1  0  0  0  0
 23 24  1  0  0  0  0
  3 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 31 32  1  0  0  0  0
 28 31  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,817)
6547

>  <Formula> (1,817)
C25H35NO5S

>  <MolWeight> (1,817)
461.6141

>  <Cat> (1,817)
S6610

>  <Name> (1,817)
GSK2981278

>  <Synonyms> (1,817)
N/A

>  <Target> (1,817)
ROR

>  <Form> (1,817)
free base

>  <CAS> (1,817)
1474110-21-8

>  <URL> (1,817)
http://www.selleck.cn/products/gsk2981278.html

$$$$

csChFnd80/03192414582D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177    2.2952    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1177    2.2952    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,818)
6549

>  <Formula> (1,818)
C5H11Cl2N3

>  <MolWeight> (1,818)
184.06694

>  <Cat> (1,818)
S6612

>  <Name> (1,818)
Betazole Dihydrochloride

>  <Synonyms> (1,818)
Ametazole Dihydrochloride, 2-(3-Pyrazolyl)ethanamine Dihydrochloride

>  <Target> (1,818)
Histamine Receptor

>  <Form> (1,818)
Dihydrochloride

>  <CAS> (1,818)
138-92-1

>  <URL> (1,818)
http://www.selleck.cn/products/betazole-dihydrochloride.html

$$$$

csChFnd80/03192414582D

 14 14  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    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
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 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 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
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  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> (1,819)
6550

>  <Formula> (1,819)
C9H10O5

>  <MolWeight> (1,819)
198.1727

>  <Cat> (1,819)
S6613

>  <Name> (1,819)
Vanillylmandelic acid

>  <Synonyms> (1,819)
VMA

>  <Target> (1,819)
Others

>  <Form> (1,819)
free base

>  <CAS> (1,819)
55-10-7

>  <URL> (1,819)
http://www.selleck.cn/products/vanillylmandelic-acid.html

$$$$

csChFnd80/03192414582D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.8531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4282    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    5.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4904    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1028    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    6.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9277    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7735    5.6538    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
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 15  4  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 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> (1,820)
6552

>  <Formula> (1,820)
C18H23ClN4O

>  <MolWeight> (1,820)
346.85442

>  <Cat> (1,820)
S8438

>  <Name> (1,820)
T-3775440 HCl

>  <Synonyms> (1,820)
N/A

>  <Target> (1,820)
Histone Demethylase,LSD1

>  <Form> (1,820)
HCl

>  <CAS> (1,820)
1422535-52-1

>  <URL> (1,820)
http://www.selleck.cn/products/t-3775440-hcl.html

$$$$

csChFnd80/03192414582D

 33 38  0  0  0  0  0  0  0  0999 V2000
    3.4240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6114    3.8595    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426    5.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    4.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2229    4.4504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2861    5.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0904    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
 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
 29 32  1  0  0  0  0
 25 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,821)
6553

>  <Formula> (1,821)
C21H17N9O2S

>  <MolWeight> (1,821)
459.48378

>  <Cat> (1,821)
S8676

>  <Name> (1,821)
Glumetinib (SCC244)

>  <Synonyms> (1,821)
N/A

>  <Target> (1,821)
c-Met,RON

>  <Form> (1,821)
free base

>  <CAS> (1,821)
1642581-63-2

>  <URL> (1,821)
http://www.selleck.cn/products/glumetinib.html

$$$$

csChFnd80/03192414582D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.9163    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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c-Met

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943540-74-7

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N/A

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Serine/threonin kinase

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free base

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2328073-61-4

>  <URL> (1,827)
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N/A

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Retinoid Receptor

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102121-60-8

>  <URL> (1,828)
http://www.selleck.cn/products/am580.html

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N/A

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AChR

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Free Base

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6159-55-3

>  <URL> (1,829)
http://www.selleck.cn/products/vasicine.html

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HIF

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>  <URL> (1,830)
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1125780-41-7

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EGFR

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>  <CAS> (1,832)
229476-53-3

>  <URL> (1,832)
http://www.selleck.cn/products/ebe-a22.html

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N/A

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CDK

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Free Base

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189232-42-6

>  <URL> (1,833)
http://www.selleck.cn/products/bohemine.html

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1453208-66-6

>  <URL> (1,834)
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212779-48-1

>  <URL> (1,835)
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153436-54-5

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1675-66-7

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945128-26-7

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288628-05-7

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http://www.selleck.cn/products/irosustat.html

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6956-96-3

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ML348

>  <Synonyms> (1,841)
GNF-Pf-1127

>  <Target> (1,841)
Phospholipase (e.g. PLA)

>  <Form> (1,841)
Free Base

>  <CAS> (1,841)
899713-86-1

>  <URL> (1,841)
http://www.selleck.cn/products/ml348.html

$$$$

csChFnd80/03192414582D

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6589

>  <Formula> (1,842)
C14H12N2O4

>  <MolWeight> (1,842)
272.25608

>  <Cat> (1,842)
S6568

>  <Name> (1,842)
ML346

>  <Synonyms> (1,842)
N/A

>  <Target> (1,842)
HSP (HSP90)

>  <Form> (1,842)
Free Base

>  <CAS> (1,842)
100872-83-1

>  <URL> (1,842)
http://www.selleck.cn/products/ml346.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (1,843)
6590

>  <Formula> (1,843)
C15H14Cl2N2O3S

>  <MolWeight> (1,843)
373.25426

>  <Cat> (1,843)
S6572

>  <Name> (1,843)
ML335

>  <Synonyms> (1,843)
N/A

>  <Target> (1,843)
Potassium Channel

>  <Form> (1,843)
Free Base

>  <CAS> (1,843)
825658-06-8

>  <URL> (1,843)
http://www.selleck.cn/products/ml335.html

$$$$

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6596

>  <Formula> (1,844)
C26H33NaO8

>  <MolWeight> (1,844)
496.52519

>  <Cat> (1,844)
S6593

>  <Name> (1,844)
Methylprednisolone sodium succinate

>  <Synonyms> (1,844)
U-9088, 6¦Á-Methylprednisolone 21-hemisuccinate Sodium

>  <Target> (1,844)
Immunology & Inflammation related

>  <Form> (1,844)
Sodium succinate

>  <CAS> (1,844)
2375-03-3

>  <URL> (1,844)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

csChFnd80/03192414582D

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6599

>  <Formula> (1,845)
C20H21N5O4

>  <MolWeight> (1,845)
395.41184

>  <Cat> (1,845)
S6598

>  <Name> (1,845)
IRAK-1-4 Inhibitor I

>  <Synonyms> (1,845)
N/A

>  <Target> (1,845)
IRAK

>  <Form> (1,845)
Free Base

>  <CAS> (1,845)
509093-47-4

>  <URL> (1,845)
http://www.selleck.cn/products/irak-1-4-inhibitor-i.html

$$$$

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M  END
>  <Mol_ID> (1,851)
6606

>  <Formula> (1,851)
C19H21ClFN3O4S

>  <MolWeight> (1,851)
441.9041432

>  <Cat> (1,851)
S6620

>  <Name> (1,851)
Danirixin (GSK1325756)

>  <Synonyms> (1,851)
N/A

>  <Target> (1,851)
CXCR,Interleukins

>  <Form> (1,851)
Free Base

>  <CAS> (1,851)
954126-98-8

>  <URL> (1,851)
http://www.selleck.cn/products/danirixin.html

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csChFnd80/03192414582D

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>  <Mol_ID> (1,852)
6608

>  <Formula> (1,852)
C17H16N8

>  <MolWeight> (1,852)
332.36254

>  <Cat> (1,852)
S6623

>  <Name> (1,852)
APY29

>  <Synonyms> (1,852)
N/A

>  <Target> (1,852)
IRE1

>  <Form> (1,852)
Free Base

>  <CAS> (1,852)
1216665-49-4

>  <URL> (1,852)
http://www.selleck.cn/products/apy29.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (1,853)
6610

>  <Formula> (1,853)
C24H23N7O4

>  <MolWeight> (1,853)
473.48392

>  <Cat> (1,853)
S6625

>  <Name> (1,853)
Temsavir (BMS-626529)

>  <Synonyms> (1,853)
N/A

>  <Target> (1,853)
HIV Protease

>  <Form> (1,853)
Free Base

>  <CAS> (1,853)
701213-36-7

>  <URL> (1,853)
http://www.selleck.cn/products/temsavir-bms-626529.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (1,854)
6612

>  <Formula> (1,854)
C21H29Cl2N3O3S

>  <MolWeight> (1,854)
474.44426

>  <Cat> (1,854)
S6627

>  <Name> (1,854)
E-4031 dihydrochloride

>  <Synonyms> (1,854)
N/A

>  <Target> (1,854)
Potassium Channel

>  <Form> (1,854)
Dihydrochloride

>  <CAS> (1,854)
113559-13-0

>  <URL> (1,854)
http://www.selleck.cn/products/e-4031-dihydrochloride.html

$$$$

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6621

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>  <MolWeight> (1,859)
397.3996032

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N/A

>  <Target> (1,859)
NMDAR

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Free Base

>  <CAS> (1,859)
496054-87-6

>  <URL> (1,859)
http://www.selleck.cn/products/radiprodil.html

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>  <Mol_ID> (1,860)
6622

>  <Formula> (1,860)
C18H22F2N4O5S2

>  <MolWeight> (1,860)
476.5178864

>  <Cat> (1,860)
S6645

>  <Name> (1,860)
AZD5069

>  <Synonyms> (1,860)
N/A

>  <Target> (1,860)
CXCR

>  <Form> (1,860)
Free Base

>  <CAS> (1,860)
878385-84-3

>  <URL> (1,860)
http://www.selleck.cn/products/azd-5069.html

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csChFnd80/03192414582D

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6623

>  <Formula> (1,861)
C20H21N7O3

>  <MolWeight> (1,861)
407.42584

>  <Cat> (1,861)
S6646

>  <Name> (1,861)
Ciforadenant?(CPI-444)

>  <Synonyms> (1,861)
V81444

>  <Target> (1,861)
Adenosine Receptor

>  <Form> (1,861)
Free Base

>  <CAS> (1,861)
1202402-40-1

>  <URL> (1,861)
http://www.selleck.cn/products/cpi-444.html

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>  <Mol_ID> (1,862)
6624

>  <Formula> (1,862)
C13H12ClN3O3S

>  <MolWeight> (1,862)
325.77068

>  <Cat> (1,862)
S6648

>  <Name> (1,862)
PF-06282999

>  <Synonyms> (1,862)
N/A

>  <Target> (1,862)
Peroxidases

>  <Form> (1,862)
Free Base

>  <CAS> (1,862)
1435467-37-0

>  <URL> (1,862)
http://www.selleck.cn/products/pf-06282999.html

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6625

>  <Formula> (1,863)
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>  <Cat> (1,863)
S6655

>  <Name> (1,863)
WM-8014

>  <Synonyms> (1,863)
N/A

>  <Target> (1,863)
Histone Acetyltransferase

>  <Form> (1,863)
Free Base

>  <CAS> (1,863)
2055397-18-5

>  <URL> (1,863)
http://www.selleck.cn/products/wm-8014.html

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OX Receptor

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1207253-08-4

>  <URL> (1,875)
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N/A

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IDO/TDO

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Free Base

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914638-30-5

>  <URL> (1,877)
http://www.selleck.cn/products/ido-in-1.html

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1438391-30-0

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MCT

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Free Base

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1472624-85-3

>  <URL> (1,879)
http://www.selleck.cn/products/7acc2.html

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Beta Amyloid

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Free Base

>  <CAS> (1,880)
519187-97-4

>  <URL> (1,880)
http://www.selleck.cn/products/edonerpic-maleate.html

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csChFnd80/03192414582D

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>  <MolWeight> (1,881)
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N/A

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950912-80-8

>  <URL> (1,881)
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587850-67-7

>  <URL> (1,882)
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664993-53-7

>  <URL> (1,885)
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GPR

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832714-46-2

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Dehydrogenase

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Free Base

>  <CAS> (1,888)
1126084-37-4

>  <URL> (1,888)
http://www.selleck.cn/products/asp-9521.html

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N/A

>  <Target> (1,889)
Others

>  <Form> (1,889)
Free Base

>  <CAS> (1,889)
38136-70-8

>  <URL> (1,889)
http://www.selleck.cn/products/brevianamide-f.html

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384.4272

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Y16

>  <Synonyms> (1,890)
N/A

>  <Target> (1,890)
Rho

>  <Form> (1,890)
Free Base

>  <CAS> (1,890)
429653-73-6

>  <URL> (1,890)
http://www.selleck.cn/products/y16.html

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6661

>  <Formula> (1,891)
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>  <Cat> (1,891)
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>  <Name> (1,891)
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>  <Synonyms> (1,891)
N/A

>  <Target> (1,891)
Acetyl-CoA carboxylase

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Free Base

>  <CAS> (1,891)
591778-68-6

>  <URL> (1,891)
http://www.selleck.cn/products/cp-640186.html

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1260533-36-5

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csChFnd80/03192414582D

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C23H20N6O

>  <MolWeight> (1,897)
396.4445

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S8814

>  <Name> (1,897)
zipalertinib

>  <Synonyms> (1,897)
CLN-081, TPC-064,TAS6417

>  <Target> (1,897)
EGFR

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Free Base

>  <CAS> (1,897)
1661854-97-2

>  <URL> (1,897)
http://www.selleck.cn/products/tas6417.html

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csChFnd80/03192414582D

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>  <Mol_ID> (1,898)
6672

>  <Formula> (1,898)
C22H33ClN2O2

>  <MolWeight> (1,898)
392.96262

>  <Cat> (1,898)
S8828

>  <Name> (1,898)
Gboxin

>  <Synonyms> (1,898)
N/A

>  <Target> (1,898)
ATPase,OXPHOS

>  <Form> (1,898)
Free Base

>  <CAS> (1,898)
2101315-36-8

>  <URL> (1,898)
http://www.selleck.cn/products/gboxin.html

$$$$

csChFnd80/03192414582D

 28 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,899)
6674

>  <Formula> (1,899)
C18H20N8O2

>  <MolWeight> (1,899)
380.4038

>  <Cat> (1,899)
S8843

>  <Name> (1,899)
AZD7648

>  <Synonyms> (1,899)
N/A

>  <Target> (1,899)
DNA-PK

>  <Form> (1,899)
Free Base

>  <CAS> (1,899)
2230820-11-6

>  <URL> (1,899)
http://www.selleck.cn/products/azd7648.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (1,900)
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>  <Formula> (1,900)
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>  <MolWeight> (1,900)
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>  <Cat> (1,900)
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>  <Name> (1,900)
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>  <Synonyms> (1,900)
N/A

>  <Target> (1,900)
FGFR

>  <Form> (1,900)
Free Base

>  <CAS> (1,900)
1448169-71-8

>  <URL> (1,900)
http://www.selleck.cn/products/tas-120.html

$$$$

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WDR5-0103

>  <Synonyms> (1,905)
WD-Repeat Protein 5-0103

>  <Target> (1,905)
Histone Methyltransferase,WDR5

>  <Form> (1,905)
Free Base

>  <CAS> (1,905)
890190-22-4

>  <URL> (1,905)
http://www.selleck.cn/products/wdr5-0103.html

$$$$

csChFnd80/03192414582D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    7.2749    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5497    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1871    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3996    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6119    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8245    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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
  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> (1,906)
6699

>  <Formula> (1,906)
C18H37NO2

>  <MolWeight> (1,906)
299.49188

>  <Cat> (1,906)
S2210

>  <Name> (1,906)
Sphingosine

>  <Synonyms> (1,906)
2-amino-4-trans-octadecene-1,3-diol,C18 Sphingosine

>  <Target> (1,906)
Others

>  <Form> (1,906)
Free Base

>  <CAS> (1,906)
123-78-4

>  <URL> (1,906)
http://www.selleck.cn/products/sphingosine.html

$$$$

csChFnd80/03192414582D

 28 32  0  0  0  0  0  0  0  0999 V2000
    6.9865    7.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1993    7.2424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1993    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830    5.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    5.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    7.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2328    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.5673    5.1385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743    5.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548    5.0104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0792    3.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0274    1.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    3.0269    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
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  7  9  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 11  1  6  0  0  0
 10 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
  9 17  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,907)
6700

>  <Formula> (1,907)
C23H21N3O2

>  <MolWeight> (1,907)
371.43174

>  <Cat> (1,907)
S2212

>  <Name> (1,907)
AIM-100

>  <Synonyms> (1,907)
N/A

>  <Target> (1,907)
ACK

>  <Form> (1,907)
Free Base

>  <CAS> (1,907)
873305-35-2

>  <URL> (1,907)
http://www.selleck.cn/products/aim-100.html

$$$$

csChFnd80/03192414582D

 37 41  0  0  0  0  0  0  0  0999 V2000
   10.8165    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5128   11.1586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   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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   16.2526   11.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1430   10.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7082    9.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6433    8.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 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
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 22 27  1  0  0  0  0
 24 26  2  0  0  0  0
 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> (1,908)
6701

>  <Formula> (1,908)
C31H34N4O2

>  <MolWeight> (1,908)
494.62726

>  <Cat> (1,908)
S2234

>  <Name> (1,908)
BIBF-0775

>  <Synonyms> (1,908)
N/A

>  <Target> (1,908)
TGF-beta/Smad

>  <Form> (1,908)
Free Base

>  <CAS> (1,908)
334951-90-5

>  <URL> (1,908)
http://www.selleck.cn/products/bibf-0775.html

$$$$

csChFnd80/03192414582D

 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
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    2.4290    7.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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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M  END
>  <Mol_ID> (1,909)
6702

>  <Formula> (1,909)
C17H18ClN5O2

>  <MolWeight> (1,909)
359.81012

>  <Cat> (1,909)
S2249

>  <Name> (1,909)
PF 4800567

>  <Synonyms> (1,909)
N/A

>  <Target> (1,909)
Casein Kinase

>  <Form> (1,909)
Free Base

>  <CAS> (1,909)
1188296-52-7

>  <URL> (1,909)
http://www.selleck.cn/products/pf-4800567.html

$$$$

csChFnd80/03192414582D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    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
    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  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
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 15 18  1  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> (1,910)
6703

>  <Formula> (1,910)
C12H10O7V

>  <MolWeight> (1,910)
317.1451

>  <Cat> (1,910)
S2255

>  <Name> (1,910)
BMOV

>  <Synonyms> (1,910)
Bis maltolato oxovanadium,Bis(maltolato)oxovanadium (IV),bis maltolato oxo vanadium

>  <Target> (1,910)
Others

>  <Form> (1,910)
Free Base

>  <CAS> (1,910)
38213-69-3

>  <URL> (1,910)
http://www.selleck.cn/products/bmov.html

$$$$

csChFnd80/03192414582D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.8543    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2914    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4948    2.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9154    4.4876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2142    3.2760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  1  6  0  0  0
 13 17  1  1  0  0  0
 12 18  1  1  0  0  0
 11  6  1  6  0  0  0
M  END
>  <Mol_ID> (1,911)
6704

>  <Formula> (1,911)
C11H15ClN2O5

>  <MolWeight> (1,911)
290.7002

>  <Cat> (1,911)
S2935

>  <Name> (1,911)
Nicotinamide Riboside Chloride

>  <Synonyms> (1,911)
N/A

>  <Target> (1,911)
Sirtuin

>  <Form> (1,911)
Chloride

>  <CAS> (1,911)
23111-00-4

>  <URL> (1,911)
http://www.selleck.cn/products/nicotinamide-riboside-chloride.html

$$$$

csChFnd80/03192414582D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.6065    4.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8212    3.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5347    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0463    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8432    1.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0984    4.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    3.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    7.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7833    0.5908    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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  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  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  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
 12 20  1  0  0  0  0
 15 20  2  0  0  0  0
 13 21  2  0  0  0  0
 11 14  2  0  0  0  0
  5 11  1  0  0  0  0
 22 23  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,912)
6705

>  <Formula> (1,912)
C18H18N2O3

>  <MolWeight> (1,912)
310.34712

>  <Cat> (1,912)
S6514

>  <Name> (1,912)
SU5408

>  <Synonyms> (1,912)
VEGFR2 Kinase Inhibitor I

>  <Target> (1,912)
VEGFR

>  <Form> (1,912)
Free Base

>  <CAS> (1,912)
15966-93-5

>  <URL> (1,912)
http://www.selleck.cn/products/su5408.html

$$$$

csChFnd80/03192414582D

 24 25  0  0  0  0  0  0  0  0999 V2000
   12.1326    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9202    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7077    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3450    1.3955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    3.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9775    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5715    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7663    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,913)
6706

>  <Formula> (1,913)
C19H23N3O2

>  <MolWeight> (1,913)
325.40482

>  <Cat> (1,913)
S6548

>  <Name> (1,913)
NKL 22

>  <Synonyms> (1,913)
N/A

>  <Target> (1,913)
HDAC

>  <Form> (1,913)
Free Base

>  <CAS> (1,913)
537034-15-4

>  <URL> (1,913)
http://www.selleck.cn/products/nkl-22.html

$$$$

csChFnd80/03192414582D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.4376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0212   10.8853    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413   10.8853    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0212    8.9054    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 13 10  1  0  0  0  0
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 15 16  2  0  0  0  0
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 15 18  1  0  0  0  0
 18 22  1  0  0  0  0
 20 24  1  0  0  0  0
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 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 33  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
 29 34  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,914)
6709

>  <Formula> (1,914)
C22H18F5N3O4

>  <MolWeight> (1,914)
483.388036

>  <Cat> (1,914)
S6649

>  <Name> (1,914)
E7046 (ER-886406)

>  <Synonyms> (1,914)
Palupiprant, AN0025

>  <Target> (1,914)
Prostaglandin Receptor

>  <Form> (1,914)
Free Base

>  <CAS> (1,914)
1369489-71-3

>  <URL> (1,914)
http://www.selleck.cn/products/e7046.html

$$$$

csChFnd80/03192414582D

 27 29  0  0  0  0  0  0  0  0999 V2000
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>  <Cat> (1,915)
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>  <Name> (1,915)
EN6

>  <Synonyms> (1,915)
N/A

>  <Target> (1,915)
Autophagy

>  <Form> (1,915)
Free Base

>  <CAS> (1,915)
1808714-73-9

>  <URL> (1,915)
http://www.selleck.cn/products/en6.html

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>  <Formula> (1,916)
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>  <MolWeight> (1,916)
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>  <Cat> (1,916)
S6651

>  <Name> (1,916)
G15 (GRB-G15)

>  <Synonyms> (1,916)
N/A

>  <Target> (1,916)
Estrogen/progestogen Receptor,GPR,GPR

>  <Form> (1,916)
Free Base

>  <CAS> (1,916)
1161002-05-6

>  <URL> (1,916)
http://www.selleck.cn/products/g15.html

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6712

>  <Formula> (1,917)
C17H17N3O

>  <MolWeight> (1,917)
279.33638

>  <Cat> (1,917)
S6652

>  <Name> (1,917)
H-151

>  <Synonyms> (1,917)
N/A

>  <Target> (1,917)
STING

>  <Form> (1,917)
Free Base

>  <CAS> (1,917)
941987-60-6

>  <URL> (1,917)
http://www.selleck.cn/products/h-151.html

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6713

>  <Formula> (1,918)
C20H31N3O

>  <MolWeight> (1,918)
329.47964

>  <Cat> (1,918)
S6654

>  <Name> (1,918)
SRI-011381

>  <Synonyms> (1,918)
N/A

>  <Target> (1,918)
TGF-beta/Smad

>  <Form> (1,918)
Free Base

>  <CAS> (1,918)
1629138-41-5

>  <URL> (1,918)
http://www.selleck.cn/products/sri-011381.html

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>  <Formula> (1,919)
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>  <MolWeight> (1,919)
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>  <Cat> (1,919)
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>  <Name> (1,919)
VAS2870

>  <Synonyms> (1,919)
N/A

>  <Target> (1,919)
NADPH-oxidase

>  <Form> (1,919)
Free Base

>  <CAS> (1,919)
722456-31-7

>  <URL> (1,919)
http://www.selleck.cn/products/vas2870.html

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M  END
>  <Mol_ID> (1,920)
6722

>  <Formula> (1,920)
C22H20FN3O4

>  <MolWeight> (1,920)
409.4103032

>  <Cat> (1,920)
S6666

>  <Name> (1,920)
FT113

>  <Synonyms> (1,920)
N/A

>  <Target> (1,920)
Fatty Acid Synthase

>  <Form> (1,920)
Free Base

>  <CAS> (1,920)
1630808-89-7

>  <URL> (1,920)
http://www.selleck.cn/products/ft113.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,921)
6723

>  <Formula> (1,921)
C17H10N2O5

>  <MolWeight> (1,921)
322.2717

>  <Cat> (1,921)
S6667

>  <Name> (1,921)
STING inhibitor C-178

>  <Synonyms> (1,921)
N/A

>  <Target> (1,921)
STING

>  <Form> (1,921)
Free Base

>  <CAS> (1,921)
329198-87-0

>  <URL> (1,921)
http://www.selleck.cn/products/c-178.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,922)
6725

>  <Formula> (1,922)
C11H14ClN3O5

>  <MolWeight> (1,922)
303.69896

>  <Cat> (1,922)
S6670

>  <Name> (1,922)
GPNA (L-¦Ã-Glutamyl-p-nitroanilide)

>  <Synonyms> (1,922)
N/A

>  <Target> (1,922)
Amino acid transporter

>  <Form> (1,922)
Free Base

>  <CAS> (1,922)
67953-08-6

>  <URL> (1,922)
http://www.selleck.cn/products/gpna.html

$$$$

csChFnd80/03192414582D

 31 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,923)
6726

>  <Formula> (1,923)
C23H19ClF2N2O3

>  <MolWeight> (1,923)
444.8583664

>  <Cat> (1,923)
S6673

>  <Name> (1,923)
CCG-222740

>  <Synonyms> (1,923)
N/A

>  <Target> (1,923)
Actin,Rho

>  <Form> (1,923)
Free Base

>  <CAS> (1,923)
1922098-69-8

>  <URL> (1,923)
http://www.selleck.cn/products/ccg-222740.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (1,924)
6727

>  <Formula> (1,924)
C18H26O5

>  <MolWeight> (1,924)
322.39604

>  <Cat> (1,924)
S6674

>  <Name> (1,924)
Cytosporone B

>  <Synonyms> (1,924)
N/A

>  <Target> (1,924)
Nur77

>  <Form> (1,924)
Free Base

>  <CAS> (1,924)
321661-62-5

>  <URL> (1,924)
http://www.selleck.cn/products/cytosporone-b.html

$$$$

csChFnd80/03192414582D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,925)
6729

>  <Formula> (1,925)
C13H8Cl2N4S2

>  <MolWeight> (1,925)
355.26542

>  <Cat> (1,925)
S6678

>  <Name> (1,925)
Yoda1

>  <Synonyms> (1,925)
N/A

>  <Target> (1,925)
Mechanosensitive Channel

>  <Form> (1,925)
Free Base

>  <CAS> (1,925)
448947-81-7

>  <URL> (1,925)
http://www.selleck.cn/products/yoda1.html

$$$$

csChFnd80/03192414582D

 25 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,926)
6730

>  <Formula> (1,926)
C20H14ClN3O

>  <MolWeight> (1,926)
347.79766

>  <Cat> (1,926)
S6680

>  <Name> (1,926)
L-779450

>  <Synonyms> (1,926)
L-779,450

>  <Target> (1,926)
Raf

>  <Form> (1,926)
Free Base

>  <CAS> (1,926)
303727-31-3

>  <URL> (1,926)
http://www.selleck.cn/products/l-779450.html

$$$$

csChFnd80/03192414582D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 27 28  1  0  0  0  0
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 15 16  1  0  0  0  0
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 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
  5  6  1  0  0  0  0
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>  <Mol_ID> (1,927)
6733

>  <Formula> (1,927)
C23H24N4O6

>  <MolWeight> (1,927)
452.45986

>  <Cat> (1,927)
S6689

>  <Name> (1,927)
Merimepodib

>  <Synonyms> (1,927)
Merimempodib; MMPD; VI-21,497; VX-497

>  <Target> (1,927)
Dehydrogenase,HCV

>  <Form> (1,927)
Free Base

>  <CAS> (1,927)
198821-22-6

>  <URL> (1,927)
http://www.selleck.cn/products/merimepodib.html

$$$$

csChFnd80/03192414582D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,928)
6735

>  <Formula> (1,928)
C19H18O3

>  <MolWeight> (1,928)
294.34442

>  <Cat> (1,928)
S6769

>  <Name> (1,928)
Curcumin analog C1

>  <Synonyms> (1,928)
Curcumin analog Compound C1, TFEB activator 1

>  <Target> (1,928)
Others

>  <Form> (1,928)
Free Base

>  <CAS> (1,928)
39777-61-2

>  <URL> (1,928)
http://www.selleck.cn/products/curcumin-analog-compound-c1.html

$$$$

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Akt

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1402608-02-9

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http://www.selleck.cn/products/bay1125976.html

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CM272

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DNA Methyltransferase

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Free Base

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1846570-31-7

>  <URL> (1,930)
http://www.selleck.cn/products/cm272-cm-272.html

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6740

>  <Formula> (1,931)
C17H16BrF4NO2

>  <MolWeight> (1,931)
422.2120528

>  <Cat> (1,931)
S8904

>  <Name> (1,931)
USP25/28 inhibitor AZ1

>  <Synonyms> (1,931)
N/A

>  <Target> (1,931)
DUB

>  <Form> (1,931)
Free Base

>  <CAS> (1,931)
2165322-94-9

>  <URL> (1,931)
http://www.selleck.cn/products/usp25-28-inhibitor-az1.html

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UBCS039

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N/A

>  <Target> (1,932)
Sirtuin

>  <Form> (1,932)
Free Base

>  <CAS> (1,932)
358721-70-7

>  <URL> (1,932)
http://www.selleck.cn/products/ubcs039.html

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csChFnd80/03192414582D

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6758

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C17H15NO3

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281.3059

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Indoprofen

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N/A

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COX,Others,PDPK1

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>  <CAS> (1,933)
31842-01-0

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S2419

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Befol, LIS 630

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MAO

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Free Base

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87940-60-1

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http://www.selleck.cn/products/eprobemide.html

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csChFnd80/03192414582D

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1020315-31-4

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S2434

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GluR

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22503-72-6

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99522-79-9

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 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> (1,939)
6768

>  <Formula> (1,939)
C13H17N3O2

>  <MolWeight> (1,939)
247.29298

>  <Cat> (1,939)
S2444

>  <Name> (1,939)
Parbendazole

>  <Synonyms> (1,939)
SKF 29044

>  <Target> (1,939)
Microtubule Associated

>  <Form> (1,939)
Free Base

>  <CAS> (1,939)
14255-87-9

>  <URL> (1,939)
http://www.selleck.cn/products/parbendazole.html

$$$$

csChFnd80/03192414582D

 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
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    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
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    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> (1,940)
6769

>  <Formula> (1,940)
C13H18N2O2

>  <MolWeight> (1,940)
234.29422

>  <Cat> (1,940)
S2465

>  <Name> (1,940)
CPI-1189

>  <Synonyms> (1,940)
REN 1654, REN 1189

>  <Target> (1,940)
TNF-alpha

>  <Form> (1,940)
Free Base

>  <CAS> (1,940)
183619-38-7

>  <URL> (1,940)
http://www.selleck.cn/products/cpi-1189.html

$$$$

csChFnd80/03192414582D

 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> (1,941)
6770

>  <Formula> (1,941)
C15H22ClN3O2S

>  <MolWeight> (1,941)
343.87208

>  <Cat> (1,941)
S2474

>  <Name> (1,941)
Fabomotizole?hydrochloride

>  <Synonyms> (1,941)
Fabomotizole, CM346 hydrochloride, CM346, Afobazol, Afobazole, Afobazole hydrochloride

>  <Target> (1,941)
Others

>  <Form> (1,941)
hydrochloride

>  <CAS> (1,941)
173352-39-1

>  <URL> (1,941)
https://www.selleckchem.com/products/fabomotizole-hydrochloride.html

$$$$

csChFnd80/03192414582D

 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
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    2.4237    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (1,942)
6772

>  <Formula> (1,942)
C12H13N3O3S

>  <MolWeight> (1,942)
279.31492

>  <Cat> (1,942)
S2600

>  <Name> (1,942)
Fexinidazole

>  <Synonyms> (1,942)
HOE-239, Fexinidazole Winthrop

>  <Target> (1,942)
DNA/RNA Synthesis

>  <Form> (1,942)
Free Base

>  <CAS> (1,942)
59729-37-2

>  <URL> (1,942)
http://www.selleck.cn/products/fexinidazole.html

$$$$

csChFnd80/03192414582D

 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> (1,943)
6773

>  <Formula> (1,943)
C10H7IN2

>  <MolWeight> (1,943)
282.08045

>  <Cat> (1,943)
S2643

>  <Name> (1,943)
4-IPP

>  <Synonyms> (1,943)
4-Iodo-6-phenylpyrimidine

>  <Target> (1,943)
MIF

>  <Form> (1,943)
Free Base

>  <CAS> (1,943)
41270-96-6

>  <URL> (1,943)
http://www.selleck.cn/products/4-ipp.html

$$$$

csChFnd80/03192414582D

 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
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    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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  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
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 12 18  2  0  0  0  0
 13 18  1  0  0  0  0
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 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> (1,944)
6774

>  <Formula> (1,944)
C18H20N4

>  <MolWeight> (1,944)
292.3782

>  <Cat> (1,944)
S2644

>  <Name> (1,944)
Lerisetron

>  <Synonyms> (1,944)
F 0930, F 0930RS

>  <Target> (1,944)
5-HT Receptor

>  <Form> (1,944)
Free Base

>  <CAS> (1,944)
143257-98-1

>  <URL> (1,944)
http://www.selleck.cn/products/lerisetron.html

$$$$

csChFnd80/03192414582D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8474    4.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    6.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    4.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.2031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    7.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    7.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822    4.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2862    6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.6990    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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 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,945)
6775

>  <Formula> (1,945)
C12H11N3O

>  <MolWeight> (1,945)
213.23524

>  <Cat> (1,945)
S2645

>  <Name> (1,945)
SIB 1757

>  <Synonyms> (1,945)
N/A

>  <Target> (1,945)
GluR

>  <Form> (1,945)
Free Base

>  <CAS> (1,945)
31993-01-8

>  <URL> (1,945)
http://www.selleck.cn/products/sib-1757.html

$$$$

csChFnd80/03192414582D

 24 26  0  0  0  0  0  0  0  0999 V2000
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cGAS

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2369751-30-2

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csChFnd80/03192414582D

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>  <URL> (1,948)
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csChFnd80/03192414582D

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27406-31-1

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csChFnd80/03192414582D

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>  <URL> (1,950)
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879487-87-3

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I¦ÊB/IKK

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783348-36-7

>  <URL> (1,952)
http://www.selleckchem.com/products/mln120b.html

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1446090-79-4

>  <URL> (1,953)
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1661839-45-7

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>  <Mol_ID> (1,955)
8718

>  <Formula> (1,955)
C17H28ClNO2

>  <MolWeight> (1,955)
313.86272

>  <Cat> (1,955)
S8114

>  <Name> (1,955)
ICI-118551 Hydrochloride

>  <Synonyms> (1,955)
ICI-118,551

>  <Target> (1,955)
Adrenergic Receptor

>  <Form> (1,955)
Hydrochloride

>  <CAS> (1,955)
72795-01-8

>  <URL> (1,955)
http://www.selleckchem.com/products/ici-118551-ici-118-551.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,956)
8721

>  <Formula> (1,956)
C21H18N4OS

>  <MolWeight> (1,956)
374.45882

>  <Cat> (1,956)
S8224

>  <Name> (1,956)
PF-3644022

>  <Synonyms> (1,956)
N/A

>  <Target> (1,956)
MAPKAPK2,TNF-alpha

>  <Form> (1,956)
Free base

>  <CAS> (1,956)
1276121-88-0

>  <URL> (1,956)
http://www.selleckchem.com/products/pf-3644022.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (1,957)
8722

>  <Formula> (1,957)
C23H25ClF3N5O

>  <MolWeight> (1,957)
479.9257096

>  <Cat> (1,957)
S8264

>  <Name> (1,957)
NVS-PAK1-1

>  <Synonyms> (1,957)
N/A

>  <Target> (1,957)
PAK

>  <Form> (1,957)
Free base

>  <CAS> (1,957)
1783816-74-9

>  <URL> (1,957)
http://www.selleckchem.com/products/nvs-pak1-1.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (1,958)
8729

>  <Formula> (1,958)
C18H20FN3O4

>  <MolWeight> (1,958)
361.3675032

>  <Cat> (1,958)
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>  <Name> (1,958)
Zimlovisertib (PF-06650833)

>  <Synonyms> (1,958)
N/A

>  <Target> (1,958)
IRAK

>  <Form> (1,958)
Free base

>  <CAS> (1,958)
1817626-54-2

>  <URL> (1,958)
http://www.selleckchem.com/products/pf-06650833.html

$$$$

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186392-65-4

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1572510-80-5

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PI4K

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1616413-96-7

>  <URL> (1,961)
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TLR

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M  END
>  <Mol_ID> (1,968)
8750

>  <Formula> (1,968)
C25H25NO5

>  <MolWeight> (1,968)
419.4697

>  <Cat> (1,968)
S0309

>  <Name> (1,968)
COH000

>  <Synonyms> (1,968)
N/A

>  <Target> (1,968)
E1 Activating

>  <Form> (1,968)
Free base

>  <CAS> (1,968)
1534358-79-6

>  <URL> (1,968)
http://www.selleckchem.com/products/coh000.html

$$$$

csChFnd80/03192414582D

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  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
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M  END
>  <Mol_ID> (1,969)
8751

>  <Formula> (1,969)
C9H6N2O5

>  <MolWeight> (1,969)
222.15434

>  <Cat> (1,969)
S0310

>  <Name> (1,969)
1-Methyl-7-nitroisatoic anhydride (1M7)

>  <Synonyms> (1,969)
N/A

>  <Target> (1,969)
Dyes

>  <Form> (1,969)
Free base

>  <CAS> (1,969)
73043-80-8

>  <URL> (1,969)
http://www.selleckchem.com/products/1m7.html

$$$$

csChFnd80/03192414582D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,970)
8752

>  <Formula> (1,970)
C22H28FNO3

>  <MolWeight> (1,970)
373.4610232

>  <Cat> (1,970)
S0313

>  <Name> (1,970)
Volinanserin

>  <Synonyms> (1,970)
Volinanserin Hydrochloride Salt, MDL100907, M 100907, MDL-100,907

>  <Target> (1,970)
5-HT Receptor

>  <Form> (1,970)
Free base

>  <CAS> (1,970)
139290-65-6

>  <URL> (1,970)
http://www.selleckchem.com/products/volinanserin.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,971)
8757

>  <Formula> (1,971)
C21H18FNO7S

>  <MolWeight> (1,971)
447.4335232

>  <Cat> (1,971)
S0400

>  <Name> (1,971)
KAN0438757

>  <Synonyms> (1,971)
N/A

>  <Target> (1,971)
PFKFB

>  <Form> (1,971)
Free base

>  <CAS> (1,971)
1451255-59-6

>  <URL> (1,971)
http://www.selleckchem.com/products/kan0438757.html

$$$$

csChFnd80/03192414582D

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 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (1,972)
8760

>  <Formula> (1,972)
C21H18ClFN4O4

>  <MolWeight> (1,972)
444.8434232

>  <Cat> (1,972)
S0437

>  <Name> (1,972)
SAR-20347

>  <Synonyms> (1,972)
N/A

>  <Target> (1,972)
IFN,Interleukins,JAK

>  <Form> (1,972)
Free base

>  <CAS> (1,972)
1450881-55-6

>  <URL> (1,972)
http://www.selleckchem.com/products/sar-20347.html

$$$$

csChFnd80/03192414582D

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  7 10  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
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 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,973)
8761

>  <Formula> (1,973)
C17H19Cl2NO

>  <MolWeight> (1,973)
324.24486

>  <Cat> (1,973)
S0476

>  <Name> (1,973)
SCH-23390 hydrochloride

>  <Synonyms> (1,973)
R-(+)-SCH-23390 hydrochloride, SCH-23390 HCl

>  <Target> (1,973)
5-HT Receptor,Dopamine Receptor,Potassium Channel

>  <Form> (1,973)
Hydrochloride

>  <CAS> (1,973)
125941-87-9

>  <URL> (1,973)
http://www.selleckchem.com/products/sch23390.html

$$$$

csChFnd80/03192414582D

 30 32  0  0  0  0  0  0  0  0999 V2000
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   13.3371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9123    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 29  1  0  0  0  0
 14  3  1  1  0  0  0
  3 25  1  0  0  0  0
  4 17  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 27  2  0  0  0  0
  7 25  1  0  0  0  0
  7 26  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
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 17 19  2  0  0  0  0
 18 24  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,974)
8762

>  <Formula> (1,974)
C22H20F2N2O4

>  <MolWeight> (1,974)
414.4020064

>  <Cat> (1,974)
S0479

>  <Name> (1,974)
ZK824859

>  <Synonyms> (1,974)
N/A

>  <Target> (1,974)
Serine Protease

>  <Form> (1,974)
Free base

>  <CAS> (1,974)
2254001-81-3

>  <URL> (1,974)
http://www.selleckchem.com/products/zk824859.html

$$$$

csChFnd80/03192414582D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.9619    3.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,975)
8763

>  <Formula> (1,975)
C21H18N4O2

>  <MolWeight> (1,975)
358.39322

>  <Cat> (1,975)
S0491

>  <Name> (1,975)
Manogepix (E1210)

>  <Synonyms> (1,975)
MGX, APX001A

>  <Target> (1,975)
Fungal

>  <Form> (1,975)
Free base

>  <CAS> (1,975)
936339-60-5

>  <URL> (1,975)
http://www.selleckchem.com/products/e1210.html

$$$$

csChFnd80/03192414582D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,976)
8764

>  <Formula> (1,976)
C23H27FN4O4

>  <MolWeight> (1,976)
442.4832832

>  <Cat> (1,976)
S0504

>  <Name> (1,976)
SU14813

>  <Synonyms> (1,976)
SU 014813

>  <Target> (1,976)
c-Kit,PDGFR,VEGFR

>  <Form> (1,976)
Free base

>  <CAS> (1,976)
627908-92-3

>  <URL> (1,976)
http://www.selleckchem.com/products/su14813.html

$$$$

csChFnd80/03192414582D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,977)
8768

>  <Formula> (1,977)
C20H30N8

>  <MolWeight> (1,977)
382.5058

>  <Cat> (1,977)
S0801

>  <Name> (1,977)
Spastazoline

>  <Synonyms> (1,977)
N/A

>  <Target> (1,977)
Others

>  <Form> (1,977)
Free base

>  <CAS> (1,977)
2351882-11-4

>  <URL> (1,977)
http://www.selleckchem.com/products/spastazoline.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,978)
8770

>  <Formula> (1,978)
C24H20N4O3S

>  <MolWeight> (1,978)
444.5056

>  <Cat> (1,978)
S0816

>  <Name> (1,978)
Brr2 Inhibitor C9

>  <Synonyms> (1,978)
Brr2 Inhibitor 9

>  <Target> (1,978)
DNA/RNA Synthesis

>  <Form> (1,978)
Free base

>  <CAS> (1,978)
2104030-82-0

>  <URL> (1,978)
http://www.selleckchem.com/products/brr2-inhibitor-c9.html

$$$$

csChFnd80/03192414582D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,979)
8773

>  <Formula> (1,979)
C21H18BrNO3

>  <MolWeight> (1,979)
412.27652

>  <Cat> (1,979)
S0851

>  <Name> (1,979)
G-1

>  <Synonyms> (1,979)
LNS 8801

>  <Target> (1,979)
Estrogen/progestogen Receptor,GPR

>  <Form> (1,979)
Free base

>  <CAS> (1,979)
881639-98-1

>  <URL> (1,979)
http://www.selleckchem.com/products/g-1.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (1,980)
8777

>  <Formula> (1,980)
C17H10F3N5O3S

>  <MolWeight> (1,980)
421.3532096

>  <Cat> (1,980)
S0878

>  <Name> (1,980)
AT-001

>  <Synonyms> (1,980)
Aldose reductase-IN-1

>  <Target> (1,980)
Aldose Reductase

>  <Form> (1,980)
Free base

>  <CAS> (1,980)
1355612-71-3

>  <URL> (1,980)
http://www.selleckchem.com/products/at-001.html

$$$$

csChFnd80/03192414582D

 33 38  0  0  0  0  0  0  0  0999 V2000
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>  <MolWeight> (1,981)
439.55206

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NVP-AEW541

>  <Synonyms> (1,981)
AEW541

>  <Target> (1,981)
IGF-1R

>  <Form> (1,981)
Free base

>  <CAS> (1,981)
475489-16-8

>  <URL> (1,981)
http://www.selleckchem.com/products/NVP-AEW541.html

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8780

>  <Formula> (1,982)
C19H20N4O3S2

>  <MolWeight> (1,982)
416.5171

>  <Cat> (1,982)
S1203

>  <Name> (1,982)
T16Ainh-A01

>  <Synonyms> (1,982)
N/A

>  <Target> (1,982)
Chloride Channel

>  <Form> (1,982)
Free base

>  <CAS> (1,982)
552309-42-9

>  <URL> (1,982)
http://www.selleckchem.com/products/t16ainh-a01.html

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csChFnd80/03192414582D

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>  <Mol_ID> (1,983)
8781

>  <Formula> (1,983)
C7H15Cl2N2O2P

>  <MolWeight> (1,983)
261.085961

>  <Cat> (1,983)
S1217

>  <Name> (1,983)
Cyclophosphamide

>  <Synonyms> (1,983)
NSC 26271,Endoxan, Cytoxan, Neosar, Procytox, Revimmune, Cytophosphane

>  <Target> (1,983)
DNA/RNA Synthesis

>  <Form> (1,983)
Free base

>  <CAS> (1,983)
50-18-0

>  <URL> (1,983)
http://www.selleckchem.com/products/Clafen.html

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csChFnd80/03192414582D

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>  <Mol_ID> (1,984)
8782

>  <Formula> (1,984)
C21H30N2O6

>  <MolWeight> (1,984)
406.4727

>  <Cat> (1,984)
S1522

>  <Name> (1,984)
Tosedostat (CHR2797)

>  <Target> (1,984)
Aminopeptidase

>  <Form> (1,984)
Free base

>  <CAS> (1,984)
238750-77-1

>  <URL> (1,984)
http://www.selleckchem.com/products/CHR-2797(Tosedostat).html

$$$$

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>  <Name> (1,985)
RO4929097

>  <Synonyms> (1,985)
RG-4733

>  <Target> (1,985)
Beta Amyloid,Notch,Secretase

>  <Form> (1,985)
Free base

>  <CAS> (1,985)
847925-91-1

>  <URL> (1,985)
http://www.selleckchem.com/products/RO4929097.html

$$$$

csChFnd80/03192414582D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  8 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,986)
8784

>  <Formula> (1,986)
C13H8ClN3O2

>  <MolWeight> (1,986)
273.67452

>  <Cat> (1,986)
S1989

>  <Name> (1,986)
GABAA receptor agent 1

>  <Synonyms> (1,986)
N/A

>  <Target> (1,986)
GABA Receptor

>  <Form> (1,986)
Free base

>  <CAS> (1,986)
1571-87-5

>  <URL> (1,986)
http://www.selleckchem.com/products/gabaa-receptor-agent-1.html

$$$$

csChFnd80/03192414582D

 35 39  0  0  0  0  0  0  0  0999 V2000
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 10  5  2  0  0  0  0
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 25 26  2  0  0  0  0
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 28 23  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 31 34  1  0  0  0  0
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M  END
>  <Mol_ID> (1,987)
8786

>  <Formula> (1,987)
C26H22FN7O

>  <MolWeight> (1,987)
467.4975832

>  <Cat> (1,987)
S2211

>  <Name> (1,987)
AG-13958

>  <Synonyms> (1,987)
AG-013958

>  <Target> (1,987)
VEGFR

>  <Form> (1,987)
Free base

>  <CAS> (1,987)
319460-94-1

>  <URL> (1,987)
http://www.selleckchem.com/products/ag-13958.html

$$$$

csChFnd80/03192414582D

 32 36  0  0  0  0  0  0  0  0999 V2000
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 16  9  1  0  0  0  0
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  9 18  1  6  0  0  0
  8 19  1  1  0  0  0
 14 20  2  0  0  0  0
  7 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,988)
8788

>  <Formula> (1,988)
C22H22O8

>  <MolWeight> (1,988)
414.40528

>  <Cat> (1,988)
S2345

>  <Name> (1,988)
Podophyllotoxin (Podofilox)

>  <Synonyms> (1,988)
Condylox,Podofilox

>  <Target> (1,988)
5-alpha Reductase

>  <Form> (1,988)
Free base

>  <CAS> (1,988)
518-28-5

>  <URL> (1,988)
http://www.selleckchem.com/products/Podophyllotoxin(Podofilox).html

$$$$

csChFnd80/03192414582D

 27 31  0  0  0  0  0  0  0  0999 V2000
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  7  3  2  0  0  0  0
  8 11  1  0  0  0  0
  9  6  1  0  0  0  0
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  6  8  2  0  0  0  0
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M  END
>  <Mol_ID> (1,989)
8789

>  <Formula> (1,989)
C20H17N3O4

>  <MolWeight> (1,989)
363.36668

>  <Cat> (1,989)
S2653

>  <Name> (1,989)
9-amino-CPT (9-Aminocamptothecin)

>  <Synonyms> (1,989)
9-AC, Aminocamptothecin, 9-amino-20(S)-camptothecin

>  <Target> (1,989)
Topoisomerase

>  <Form> (1,989)
Free base

>  <CAS> (1,989)
91421-43-1

>  <URL> (1,989)
http://www.selleckchem.com/products/9-amino-cpt.html

$$$$

csChFnd80/03192414582D

 32 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,990)
8791

>  <Formula> (1,990)
C23H24O8

>  <MolWeight> (1,990)
428.43186

>  <Cat> (1,990)
S2758

>  <Name> (1,990)
Wortmannin (KY 12420)

>  <Synonyms> (1,990)
SL-2052, BRN 0067676, NSC 627609

>  <Target> (1,990)
ATM/ATR,Autophagy,Autophagy,DNA-PK,PI3K,PLK

>  <Form> (1,990)
Free base

>  <CAS> (1,990)
19545-26-7

>  <URL> (1,990)
http://www.selleckchem.com/products/wortmannin.html

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csChFnd80/03192414582D

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>  <Mol_ID> (1,991)
8793

>  <Formula> (1,991)
C23H28ClNO4

>  <MolWeight> (1,991)
417.92572

>  <Cat> (1,991)
S2846

>  <Name> (1,991)
ML359

>  <Synonyms> (1,991)
N/A

>  <Target> (1,991)
PDI

>  <Form> (1,991)
Free base

>  <CAS> (1,991)
1069858-99-6

>  <URL> (1,991)
http://www.selleckchem.com/products/ml359.html

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csChFnd80/03192414582D

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>  <Mol_ID> (1,992)
8794

>  <Formula> (1,992)
C17H13F3N4O2

>  <MolWeight> (1,992)
362.3059296

>  <Cat> (1,992)
S2979

>  <Name> (1,992)
CU-T12-9

>  <Synonyms> (1,992)
N/A

>  <Target> (1,992)
Interleukins,NF-¦ÊB,NOS,TLR,TNF-alpha

>  <Form> (1,992)
Free base

>  <CAS> (1,992)
1821387-73-8

>  <URL> (1,992)
http://www.selleckchem.com/products/cu-t12-9.html

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csChFnd80/03192414582D

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>  <Mol_ID> (1,993)
8796

>  <Formula> (1,993)
C13H9BrN4O3

>  <MolWeight> (1,993)
349.13956

>  <Cat> (1,993)
S3191

>  <Name> (1,993)
Azumolene

>  <Synonyms> (1,993)
EU4093 free base

>  <Target> (1,993)
Calcium Channel

>  <Form> (1,993)
Free base

>  <CAS> (1,993)
64748-79-4

>  <URL> (1,993)
http://www.selleckchem.com/products/azumolene.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (1,994)
8797

>  <Formula> (1,994)
C17H14FN3O2

>  <MolWeight> (1,994)
311.3103632

>  <Cat> (1,994)
S3376

>  <Name> (1,994)
RBPJ Inhibitor-1 (RIN1)

>  <Synonyms> (1,994)
N/A

>  <Target> (1,994)
Notch

>  <Form> (1,994)
Free base

>  <CAS> (1,994)
2682114-39-0

>  <URL> (1,994)
http://www.selleckchem.com/products/rin1.html

$$$$

csChFnd80/03192414582D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,995)
8799

>  <Formula> (1,995)
C20H24Cl2N2

>  <MolWeight> (1,995)
363.32396

>  <Cat> (1,995)
S3400

>  <Name> (1,995)
NEDD8 inhibitor M22

>  <Synonyms> (1,995)
NAE-IN-M22

>  <Target> (1,995)
E1 Activating

>  <Form> (1,995)
Free base

>  <CAS> (1,995)
864420-54-2

>  <URL> (1,995)
http://www.selleckchem.com/products/nedd8-inhibitor-m22.html

$$$$

csChFnd80/03192414582D

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.8745    6.4197    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    7.7516    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9491    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5334    8.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1449    6.4205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0050    4.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4232    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  2  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 20  1  0  0  0  0
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  8 21  2  0  0  0  0
  8 26  1  0  0  0  0
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 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,996)
8800

>  <Formula> (1,996)
C20H21F2N3O2S

>  <MolWeight> (1,996)
405.4614464

>  <Cat> (1,996)
S3412

>  <Name> (1,996)
CYM50308

>  <Synonyms> (1,996)
ML248

>  <Target> (1,996)
S1P Receptor

>  <Form> (1,996)
Free base

>  <CAS> (1,996)
1345858-76-5

>  <URL> (1,996)
http://www.selleckchem.com/products/ml248.html

$$$$

csChFnd80/03192414582D

 33 35  0  0  0  0  0  0  0  0999 V2000
   10.6581    4.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3070    0.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0745    4.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5397    0.0497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0581    0.2226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904    0.8798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3263    2.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8063    2.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 25  1  0  0  0  0
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 28 30  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
  7 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,997)
8804

>  <Formula> (1,997)
C25H36Cl2N4O2

>  <MolWeight> (1,997)
495.48494

>  <Cat> (1,997)
S3520

>  <Name> (1,997)
AZ10606120 dihydrochloride

>  <Synonyms> (1,997)
AZ10606120 2HCl

>  <Target> (1,997)
P2 Receptor

>  <Form> (1,997)
Dihydrochloride

>  <CAS> (1,997)
607378-18-7

>  <URL> (1,997)
http://www.selleckchem.com/products/az10606120-dihydrochloride.html

$$$$

csChFnd80/03192414582D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,998)
8805

>  <Formula> (1,998)
C16H19N5O

>  <MolWeight> (1,998)
297.35496

>  <Cat> (1,998)
S3522

>  <Name> (1,998)
2OH-BNPP1

>  <Synonyms> (1,998)
N/A

>  <Target> (1,998)
Serine/threonin kinase

>  <Form> (1,998)
Free base

>  <CAS> (1,998)
833481-73-5

>  <URL> (1,998)
http://www.selleckchem.com/products/2oh-bnpp1.html

$$$$

csChFnd80/03192414582D

 33 36  0  0  0  0  0  0  0  0999 V2000
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>  <MolWeight> (1,999)
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CSF-1R

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>  <CAS> (1,999)
1041852-85-0

>  <URL> (1,999)
http://www.selleckchem.com/products/azd7507.html

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csChFnd80/03192414582D

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S3585

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>  <Synonyms> (2,000)
N/A

>  <Target> (2,000)
Aquaporin

>  <Form> (2,000)
Free base

>  <CAS> (2,000)
1005883-72-6

>  <URL> (2,000)
http://www.selleckchem.com/products/z433927330.html

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csChFnd80/03192414582D

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8809

>  <Formula> (2,001)
C19H20N4O

>  <MolWeight> (2,001)
320.3883

>  <Cat> (2,001)
S4455

>  <Name> (2,001)
iGOT1-01

>  <Synonyms> (2,001)
N/A

>  <Target> (2,001)
GOT

>  <Form> (2,001)
Free base

>  <CAS> (2,001)
882256-55-5

>  <URL> (2,001)
http://www.selleckchem.com/products/igot1-01.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (2,002)
8810

>  <Formula> (2,002)
C16H13F2N3O

>  <MolWeight> (2,002)
301.2907264

>  <Cat> (2,002)
S4465

>  <Name> (2,002)
VPC-80051

>  <Synonyms> (2,002)
N/A

>  <Target> (2,002)
Others

>  <Form> (2,002)
Free base

>  <CAS> (2,002)
877969-69-2

>  <URL> (2,002)
http://www.selleckchem.com/products/vpc-80051.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (2,003)
8812

>  <Formula> (2,003)
C17H14N2O2S

>  <MolWeight> (2,003)
310.37026

>  <Cat> (2,003)
S4476

>  <Name> (2,003)
PCNA-I1

>  <Synonyms> (2,003)
N/A

>  <Target> (2,003)
Apoptosis related,Autophagy,DNA/RNA Synthesis

>  <Form> (2,003)
Free base

>  <CAS> (2,003)
444930-42-1

>  <URL> (2,003)
http://www.selleckchem.com/products/pcna-i1.html

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csChFnd80/03192414582D

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    4.8567    4.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    5.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    3.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  4 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,004)
8813

>  <Formula> (2,004)
C6H4NNa2O6P

>  <MolWeight> (2,004)
263.052361

>  <Cat> (2,004)
S4614

>  <Name> (2,004)
PNPP

>  <Synonyms> (2,004)
p-nitrophenyl phosphonate

>  <Target> (2,004)
Dyes

>  <Form> (2,004)
Free base

>  <CAS> (2,004)
4264-83-9

>  <URL> (2,004)
http://www.selleckchem.com/products/pnpp.html

$$$$

csChFnd80/03192414582D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.8001    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    7.2747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5876    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    9.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125    5.5498    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8001    3.6374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 21  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
 10 23  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
 11 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,005)
8815

>  <Formula> (2,005)
C15H10F6N2O3

>  <MolWeight> (2,005)
380.2419192

>  <Cat> (2,005)
S5773

>  <Name> (2,005)
NS1643

>  <Synonyms> (2,005)
N/A

>  <Target> (2,005)
Potassium Channel

>  <Form> (2,005)
Free base

>  <CAS> (2,005)
448895-37-2

>  <URL> (2,005)
http://www.selleckchem.com/products/ns1643.html

$$$$

csChFnd80/03192414582D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.1544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    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
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    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  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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,006)
8816

>  <Formula> (2,006)
C9H8N2

>  <MolWeight> (2,006)
144.17322

>  <Cat> (2,006)
S5877

>  <Name> (2,006)
2-Phenylimidazole

>  <Synonyms> (2,006)
PhI, 2-Phenyl-1H-imidazole

>  <Target> (2,006)
Others

>  <Form> (2,006)
Free base

>  <CAS> (2,006)
670-96-2

>  <URL> (2,006)
http://www.selleckchem.com/products/2-phenylimidazole.html

$$$$

csChFnd80/03192414582D

 35 36  0  0  0  0  0  0  0  0999 V2000
   13.7317    5.1915    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    4.6186    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.5442    6.5794    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4827    6.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445    5.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9087    6.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4573    5.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0059    4.6118    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.3114    6.4658    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1518    3.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5772    4.3054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5683    2.9055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3515    2.2132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1435    2.9209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9046    4.7235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3693    5.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902    2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3181    4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2196    0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1238    1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072    1.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
 16  4  1  6  0  0  0
 19  5  1  1  0  0  0
  6 26  2  0  0  0  0
  7 30  1  0  0  0  0
  8 32  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 27  1  1  0  0  0
 20 28  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 14 33  1  1  0  0  0
 15 34  1  6  0  0  0
 13 35  1  6  0  0  0
M  END
>  <Mol_ID> (2,007)
8817

>  <Formula> (2,007)
C21H27Na2O8P

>  <MolWeight> (2,007)
484.387581

>  <Cat> (2,007)
S5961

>  <Name> (2,007)
Prednisolone disodium phosphate

>  <Synonyms> (2,007)
Hydeltrasol, Prednisolone 21-phosphate disodium

>  <Target> (2,007)
Anti-infection

>  <Form> (2,007)
Phosphate

>  <CAS> (2,007)
125-02-0

>  <URL> (2,007)
http://www.selleckchem.com/products/prednisolone-disodium-phosphate.html

$$$$

csChFnd80/03192414582D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  2  0  0  0  0
  2 18  2  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 17  2  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 19 20  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,008)
8819

>  <Formula> (2,008)
C23H18N2O2

>  <MolWeight> (2,008)
354.40122

>  <Cat> (2,008)
S6036

>  <Name> (2,008)
ER-000444793

>  <Synonyms> (2,008)
N/A

>  <Target> (2,008)
Mitochondrial Metabolism

>  <Form> (2,008)
Free base

>  <CAS> (2,008)
792957-74-5

>  <URL> (2,008)
http://www.selleckchem.com/products/er-000444793.html

$$$$

csChFnd80/03192414582D

 24 27  0  0  0  0  0  0  0  0999 V2000
    9.2242    4.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6242    4.8348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3242    3.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6241    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2240    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5239    3.6224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5607    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8397    1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6935    3.3311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3010    2.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,009)
8821

>  <Formula> (2,009)
C19H22N4S

>  <MolWeight> (2,009)
338.46978

>  <Cat> (2,009)
S6248

>  <Name> (2,009)
Fasnall

>  <Synonyms> (2,009)
N/A

>  <Target> (2,009)
Fatty Acid Synthase

>  <Form> (2,009)
Free base

>  <CAS> (2,009)
929978-58-5

>  <URL> (2,009)
http://www.selleckchem.com/products/fasnall.html

$$$$

csChFnd80/03192414582D

 24 25  0  0  0  0  0  0  0  0999 V2000
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 10 12  1  0  0  0  0
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M  END
>  <Mol_ID> (2,010)
8824

>  <Formula> (2,010)
C17H15Cl3N4

>  <MolWeight> (2,010)
381.6868

>  <Cat> (2,010)
S6594

>  <Name> (2,010)
Liarozole dihydrochloride

>  <Target> (2,010)
P450 (e.g. CYP17)

>  <Form> (2,010)
Dihydrochloride

>  <CAS> (2,010)
1883548-96-6

>  <URL> (2,010)
http://www.selleckchem.com/products/liarozole-dihydrochloride.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (2,011)
8825

>  <Formula> (2,011)
C26H22FN7O3

>  <MolWeight> (2,011)
499.4963832

>  <Cat> (2,011)
S6621

>  <Name> (2,011)
CCG215022

>  <Synonyms> (2,011)
N/A

>  <Target> (2,011)
GRK

>  <Form> (2,011)
Free base

>  <CAS> (2,011)
1813527-81-9

>  <URL> (2,011)
http://www.selleckchem.com/products/ccg215022.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (2,012)
8826

>  <Formula> (2,012)
C18H22F3N3O4S

>  <MolWeight> (2,012)
433.4451896

>  <Cat> (2,012)
S6639

>  <Name> (2,012)
BAY-545

>  <Synonyms> (2,012)
N/A

>  <Target> (2,012)
Adenosine Receptor

>  <Form> (2,012)
Free base

>  <CAS> (2,012)
1699717-32-2

>  <URL> (2,012)
http://www.selleckchem.com/products/bay-545.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (2,013)
8830

>  <Formula> (2,013)
C23H27N5O2

>  <MolWeight> (2,013)
405.49278

>  <Cat> (2,013)
S6672

>  <Name> (2,013)
PF-05175157

>  <Synonyms> (2,013)
N/A

>  <Target> (2,013)
Acetyl-CoA carboxylase

>  <Form> (2,013)
Free base

>  <CAS> (2,013)
1301214-47-0

>  <URL> (2,013)
http://www.selleckchem.com/products/pf-05175157.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (2,014)
8831

>  <Formula> (2,014)
C25H23ClN2O3S2

>  <MolWeight> (2,014)
499.04472

>  <Cat> (2,014)
S6675

>  <Name> (2,014)
(R)-GNE-140

>  <Synonyms> (2,014)
N/A

>  <Target> (2,014)
Dehydrogenase,LDH

>  <Form> (2,014)
Free base

>  <CAS> (2,014)
2003234-63-5

>  <URL> (2,014)
http://www.selleckchem.com/products/r-gne-140.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (2,015)
8832

>  <Formula> (2,015)
C26H31N7O

>  <MolWeight> (2,015)
457.57064

>  <Cat> (2,015)
S6679

>  <Name> (2,015)
C25-140

>  <Synonyms> (2,015)
N/A

>  <Target> (2,015)
NF-¦ÊB,Others

>  <Form> (2,015)
Free base

>  <CAS> (2,015)
1358099-18-9

>  <URL> (2,015)
http://www.selleckchem.com/products/c25-140.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (2,016)
8834

>  <Formula> (2,016)
C20H23ClFNO

>  <MolWeight> (2,016)
347.8541232

>  <Cat> (2,016)
S6731

>  <Name> (2,016)
Eliprodil (SL-820715)

>  <Synonyms> (2,016)
N/A

>  <Target> (2,016)
NMDAR

>  <Form> (2,016)
Free base

>  <CAS> (2,016)
119431-25-3

>  <URL> (2,016)
http://www.selleckchem.com/products/eliprodil.html

$$$$

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>  <Synonyms> (2,017)
N/A

>  <Target> (2,017)
Others

>  <Form> (2,017)
Free base

>  <CAS> (2,017)
1445790-55-5

>  <URL> (2,017)
http://www.selleckchem.com/products/nvr-3-778.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (2,018)
8839

>  <Formula> (2,018)
C18H16FN3O

>  <MolWeight> (2,018)
309.3375432

>  <Cat> (2,018)
S6789

>  <Name> (2,018)
JAK Inhibitor I (Pyridone 6)

>  <Synonyms> (2,018)
CMP 6, Compound 6

>  <Target> (2,018)
JAK

>  <Form> (2,018)
Free base

>  <CAS> (2,018)
457081-03-7

>  <URL> (2,018)
http://www.selleckchem.com/products/jak-inhibitor-i.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (2,019)
8840

>  <Formula> (2,019)
C11H14N4O4

>  <MolWeight> (2,019)
266.25326

>  <Cat> (2,019)
S6835

>  <Name> (2,019)
3-deazaadenosine

>  <Target> (2,019)
Histamine Receptor

>  <Form> (2,019)
Free base

>  <CAS> (2,019)
6736-58-9

>  <URL> (2,019)
http://www.selleckchem.com/products/3-deazaadenosine.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (2,020)
8841

>  <Formula> (2,020)
C29H40N6O

>  <MolWeight> (2,020)
488.6675

>  <Cat> (2,020)
S6839

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MRX-2843

>  <Synonyms> (2,020)
UNC2371

>  <Target> (2,020)
FLT3,Mertk

>  <Form> (2,020)
Free base

>  <CAS> (2,020)
1429882-07-4

>  <URL> (2,020)
http://www.selleckchem.com/products/mrx-2843.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (2,021)
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>  <Formula> (2,021)
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>  <MolWeight> (2,021)
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>  <Cat> (2,021)
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>  <Name> (2,021)
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>  <Synonyms> (2,021)
N/A

>  <Target> (2,021)
SCD

>  <Form> (2,021)
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>  <CAS> (2,021)
921605-87-0

>  <URL> (2,021)
http://www.selleckchem.com/products/mf-438.html

$$$$

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>  <Mol_ID> (2,022)
8845

>  <Formula> (2,022)
C20H20N4O2

>  <MolWeight> (2,022)
348.3984

>  <Cat> (2,022)
S6933

>  <Name> (2,022)
GEN-6776

>  <Synonyms> (2,022)
N/A

>  <Target> (2,022)
DUB

>  <Form> (2,022)
Free base

>  <CAS> (2,022)
2009273-71-4

>  <URL> (2,022)
http://www.selleckchem.com/products/gen-6776.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (2,023)
8846

>  <Formula> (2,023)
C15H11NS

>  <MolWeight> (2,023)
237.31954

>  <Cat> (2,023)
S6956

>  <Name> (2,023)
PD146176

>  <Synonyms> (2,023)
NSC168807

>  <Target> (2,023)
Lipoxygenase

>  <Form> (2,023)
Free base

>  <CAS> (2,023)
4079-26-9

>  <URL> (2,023)
http://www.selleckchem.com/products/pd146176.html

$$$$

csChFnd80/03192414582D

 10 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,024)
8848

>  <Formula> (2,024)
C6H10O4

>  <MolWeight> (2,024)
146.1412

>  <Cat> (2,024)
S6984

>  <Name> (2,024)
Dianhydrogalactitol (VAL-083)

>  <Synonyms> (2,024)
Dianhydrodulcitol, Dulcitol Diepoxide

>  <Target> (2,024)
DNA alkylator

>  <Form> (2,024)
Free base

>  <CAS> (2,024)
23261-20-3

>  <URL> (2,024)
http://www.selleckchem.com/products/dianhydrogalactitol-val-083.html

$$$$

csChFnd80/03192414582D

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8853

>  <Formula> (2,025)
C21H25N5O4S

>  <MolWeight> (2,025)
443.5193

>  <Cat> (2,025)
S7109

>  <Name> (2,025)
Pevonedistat (MLN4924)

>  <Target> (2,025)
E1 Activating

>  <Form> (2,025)
Free base

>  <CAS> (2,025)
905579-51-3

>  <URL> (2,025)
http://www.selleckchem.com/products/mln-4924.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (2,026)
8854

>  <Formula> (2,026)
C15H17ClFNO4S

>  <MolWeight> (2,026)
361.8161832

>  <Cat> (2,026)
S7455

>  <Name> (2,026)
Resatorvid (TAK-242)

>  <Synonyms> (2,026)
CLI-095

>  <Target> (2,026)
Autophagy,Interleukins,MyD88,TLR,TNF-alpha,TRIF

>  <Form> (2,026)
Free base

>  <CAS> (2,026)
243984-11-4

>  <URL> (2,026)
http://www.selleckchem.com/products/resatorvid.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (2,027)
8855

>  <Formula> (2,027)
C21H18ClFN6O2

>  <MolWeight> (2,027)
440.8580232

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S7554

>  <Name> (2,027)
Ravoxertinib (GDC-0994)

>  <Synonyms> (2,027)
N/A

>  <Target> (2,027)
ERK

>  <Form> (2,027)
Free base

>  <CAS> (2,027)
1453848-26-4

>  <URL> (2,027)
http://www.selleckchem.com/products/gdc-0994.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (2,028)
8857

>  <Formula> (2,028)
C19H18F3N5O2S

>  <MolWeight> (2,028)
437.4387296

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S8600

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Elenbecestat

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E2609

>  <Target> (2,028)
BACE

>  <Form> (2,028)
Free base

>  <CAS> (2,028)
1388651-30-6

>  <URL> (2,028)
http://www.selleckchem.com/products/elenbecestat.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (2,029)
8858

>  <Formula> (2,029)
C20H21FN6O

>  <MolWeight> (2,029)
380.4187432

>  <Cat> (2,029)
S8636

>  <Name> (2,029)
Selitrectinib (LOXO-195)

>  <Synonyms> (2,029)
BAY 2731954

>  <Target> (2,029)
Trk receptor

>  <Form> (2,029)
Free base

>  <CAS> (2,029)
2097002-61-2

>  <URL> (2,029)
http://www.selleckchem.com/products/loxo-195.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (2,030)
8861

>  <Formula> (2,030)
C21H17ClF2N4O2

>  <MolWeight> (2,030)
430.8350864

>  <Cat> (2,030)
S8707

>  <Name> (2,030)
ARS-1620

>  <Synonyms> (2,030)
N/A

>  <Target> (2,030)
Ras

>  <Form> (2,030)
Free base

>  <CAS> (2,030)
1698055-85-4

>  <URL> (2,030)
http://www.selleckchem.com/products/ars-1620.html

$$$$

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M  END
>  <Mol_ID> (2,031)
8862

>  <Formula> (2,031)
C24H24F2N8O2

>  <MolWeight> (2,031)
494.4965664

>  <Cat> (2,031)
S8708

>  <Name> (2,031)
AZD0364 (ATG-017)

>  <Synonyms> (2,031)
N/A

>  <Target> (2,031)
ERK

>  <Form> (2,031)
Free base

>  <CAS> (2,031)
2097416-76-5

>  <URL> (2,031)
http://www.selleckchem.com/products/azd0364.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (2,032)
8864

>  <Formula> (2,032)
C21H26Cl2N4O2

>  <MolWeight> (2,032)
437.36274

>  <Cat> (2,032)
S8718

>  <Name> (2,032)
RMC-4550

>  <Synonyms> (2,032)
N/A

>  <Target> (2,032)
phosphatase

>  <Form> (2,032)
Free base

>  <CAS> (2,032)
2172651-73-7

>  <URL> (2,032)
http://www.selleckchem.com/products/rmc-4550.html

$$$$

csChFnd80/03192414582D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,033)
8865

>  <Formula> (2,033)
C15H11ClFN5

>  <MolWeight> (2,033)
315.7327432

>  <Cat> (2,033)
S8720

>  <Name> (2,033)
Imaradenant (AZD4635)

>  <Synonyms> (2,033)
HTL1071

>  <Target> (2,033)
Adenosine Receptor

>  <Form> (2,033)
Free base

>  <CAS> (2,033)
1321514-06-0

>  <URL> (2,033)
http://www.selleckchem.com/products/adz-4635.html

$$$$

csChFnd80/03192414582D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,034)
8866

>  <Formula> (2,034)
C22H31ClN6O

>  <MolWeight> (2,034)
430.97414

>  <Cat> (2,034)
S8722

>  <Name> (2,034)
Samuraciclib hydrochloride (ICEC0942 hydrochloride)

>  <Synonyms> (2,034)
CT7001 hydrochloride

>  <Target> (2,034)
Apoptosis related,CDK

>  <Form> (2,034)
Hydrochloride

>  <CAS> (2,034)
1805789-54-1

>  <URL> (2,034)
http://www.selleckchem.com/products/icec0942-hydrochloride.html

$$$$

csChFnd80/03192414582D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,035)
8869

>  <Formula> (2,035)
C24H26ClF2N5O2

>  <MolWeight> (2,035)
489.9453464

>  <Cat> (2,035)
S8782

>  <Name> (2,035)
LY3295668

>  <Synonyms> (2,035)
AK-01

>  <Target> (2,035)
Aurora Kinase

>  <Form> (2,035)
Free base

>  <CAS> (2,035)
1919888-06-4

>  <URL> (2,035)
http://www.selleckchem.com/products/ly3295668.html

$$$$

csChFnd80/03192414582D

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956590-23-1

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N/A

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OGA

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1382799-40-7

>  <URL> (2,037)
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csChFnd80/03192414582D

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>  <Formula> (2,038)
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>  <CAS> (2,038)
1832578-30-9

>  <URL> (2,038)
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1330782-76-7

>  <URL> (2,039)
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>  <Mol_ID> (2,040)
8889

>  <Formula> (2,040)
C26H34ClN3O4

>  <MolWeight> (2,040)
488.01886

>  <Cat> (2,040)
S8926

>  <Name> (2,040)
Valemetostat (DS-3201)

>  <Synonyms> (2,040)
DS-3201b

>  <Target> (2,040)
EZH1/2

>  <Form> (2,040)
Free base

>  <CAS> (2,040)
1809336-39-7

>  <URL> (2,040)
http://www.selleckchem.com/products/valemetostat-ds-3201.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (2,041)
8895

>  <Formula> (2,041)
C24H28F4N6

>  <MolWeight> (2,041)
476.5129328

>  <Cat> (2,041)
S8958

>  <Name> (2,041)
Camizestrant (AZD9833)

>  <Synonyms> (2,041)
N/A

>  <Target> (2,041)
Estrogen/progestogen Receptor

>  <Form> (2,041)
Free base

>  <CAS> (2,041)
2222844-89-3

>  <URL> (2,041)
http://www.selleckchem.com/products/azd9833.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (2,042)
8897

>  <Formula> (2,042)
C22H27N3O3S

>  <MolWeight> (2,042)
413.53308

>  <Cat> (2,042)
S8960

>  <Name> (2,042)
CD38 inhibitor 1 (compound 78c)

>  <Synonyms> (2,042)
CD38-IN-78c, MDK-7553

>  <Target> (2,042)
CD markers

>  <Form> (2,042)
Free base

>  <CAS> (2,042)
1700637-55-3

>  <URL> (2,042)
http://www.selleckchem.com/products/cd38-inhibitor-1.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (2,043)
8901

>  <Formula> (2,043)
C18H24ClN7OS

>  <MolWeight> (2,043)
421.94746

>  <Cat> (2,043)
S8987

>  <Name> (2,043)
TNO155

>  <Synonyms> (2,043)
N/A

>  <Target> (2,043)
phosphatase

>  <Form> (2,043)
Free base

>  <CAS> (2,043)
1801765-04-7

>  <URL> (2,043)
http://www.selleckchem.com/products/tno155.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (2,044)
8909

>  <Formula> (2,044)
C20H23N3O

>  <MolWeight> (2,044)
321.41612

>  <Cat> (2,044)
S9638

>  <Name> (2,044)
BRD0705

>  <Synonyms> (2,044)
N/A

>  <Target> (2,044)
GSK-3

>  <Form> (2,044)
Free base

>  <CAS> (2,044)
2056261-41-5

>  <URL> (2,044)
http://www.selleckchem.com/products/brd0705.html

$$$$

csChFnd80/03192414582D

 35 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,045)
8910

>  <Formula> (2,045)
C27H32N6O2

>  <MolWeight> (2,045)
472.58198

>  <Cat> (2,045)
S9644

>  <Name> (2,045)
BMS-P5

>  <Target> (2,045)
PAD

>  <Form> (2,045)
Free base

>  <CAS> (2,045)
1550371-22-6

>  <URL> (2,045)
http://www.selleckchem.com/products/bms-p5.html

$$$$

csChFnd80/03192414582D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 11  7  2  0  0  0  0
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 14  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,046)
8911

>  <Formula> (2,046)
C16H14FN5O2

>  <MolWeight> (2,046)
327.3130632

>  <Cat> (2,046)
S9650

>  <Name> (2,046)
LY3143921 hydrate

>  <Synonyms> (2,046)
N/A

>  <Target> (2,046)
CDK

>  <Form> (2,046)
Hydrate

>  <CAS> (2,046)
1627696-53-0

>  <URL> (2,046)
http://www.selleckchem.com/products/ly3143921-hydrate.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (2,047)
8919

>  <Formula> (2,047)
C22H21F4N5O3

>  <MolWeight> (2,047)
479.4274528

>  <Cat> (2,047)
S9825

>  <Name> (2,047)
Pirtobrutinib (LOXO-305)

>  <Synonyms> (2,047)
LY 3527727, RXC-005

>  <Target> (2,047)
BTK

>  <Form> (2,047)
Free base

>  <CAS> (2,047)
2101700-15-4

>  <URL> (2,047)
http://www.selleckchem.com/products/pirtobrutinib-loxo-305.html

$$$$

csChFnd80/03192414582D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,048)
8920

>  <Formula> (2,048)
C14H11NO3

>  <MolWeight> (2,048)
241.24204

>  <Cat> (2,048)
S9829

>  <Name> (2,048)
BVT-948

>  <Synonyms> (2,048)
N/A

>  <Target> (2,048)
phosphatase

>  <Form> (2,048)
Free base

>  <CAS> (2,048)
39674-97-0

>  <URL> (2,048)
http://www.selleckchem.com/products/alc-0315-offline.html

$$$$

csChFnd80/03192414582D

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C15H18N4O2

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286.32902

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S9867

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LY-3475070

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N/A

>  <Target> (2,049)
CD markers

>  <Form> (2,049)
Free base

>  <CAS> (2,049)
2375815-63-5

>  <URL> (2,049)
http://www.selleckchem.com/products/ly-3475070.html

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csChFnd80/03192414582D

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8926

>  <Formula> (2,050)
C16H27Cl2N5

>  <MolWeight> (2,050)
360.32508

>  <Cat> (2,050)
S9901

>  <Name> (2,050)
KB-0742 Dihydrochloride

>  <Synonyms> (2,050)
N/A

>  <Target> (2,050)
CDK

>  <Form> (2,050)
Dihydrochloride

>  <CAS> (2,050)
2416874-75-2

>  <URL> (2,050)
http://www.selleckchem.com/products/kb-0742-dihydrochloride.html

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csChFnd80/03192414582D

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>  <Mol_ID> (2,051)
8930

>  <Formula> (2,051)
C15H11Cl2NOS

>  <MolWeight> (2,051)
324.22494

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E0002

>  <Name> (2,051)
CGP-37157

>  <Synonyms> (2,051)
N/A

>  <Target> (2,051)
NCX

>  <Form> (2,051)
Free base

>  <CAS> (2,051)
75450-34-9

>  <URL> (2,051)
http://www.selleckchem.com/products/cgp-37157.html

$$$$

csChFnd80/03192414582D

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8932

>  <Formula> (2,052)
C16H23N5

>  <MolWeight> (2,052)
285.38732

>  <Cat> (2,052)
E0034

>  <Name> (2,052)
CyPPA

>  <Synonyms> (2,052)
N/A

>  <Target> (2,052)
Potassium Channel

>  <Form> (2,052)
Free base

>  <CAS> (2,052)
73029-73-9

>  <URL> (2,052)
http://www.selleckchem.com/products/cyppa.html

$$$$

csChFnd80/03192414582D

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8933

>  <Formula> (2,053)
C26H25N5O3

>  <MolWeight> (2,053)
455.5084

>  <Cat> (2,053)
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>  <Name> (2,053)
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>  <Synonyms> (2,053)
PRN2246

>  <Target> (2,053)
BTK

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Free base

>  <CAS> (2,053)
1971920-73-6

>  <URL> (2,053)
http://www.selleckchem.com/products/tolebrutinib-sar442168.html

$$$$

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8934

>  <Formula> (2,054)
C25H28N2O5S

>  <MolWeight> (2,054)
468.56522

>  <Cat> (2,054)
E0053

>  <Name> (2,054)
Evatanepag

>  <Synonyms> (2,054)
CP-533536 free acid

>  <Target> (2,054)
Prostaglandin Receptor

>  <Form> (2,054)
Free base

>  <CAS> (2,054)
223488-57-1

>  <URL> (2,054)
http://www.selleckchem.com/products/evatanepag.html

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csChFnd80/03192414582D

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>  <Mol_ID> (2,055)
8935

>  <Formula> (2,055)
C15H21N3O

>  <MolWeight> (2,055)
259.34674

>  <Cat> (2,055)
E0077

>  <Name> (2,055)
Simufilam

>  <Synonyms> (2,055)
PTI-125

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Beta Amyloid

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Free base

>  <CAS> (2,055)
1224591-33-6

>  <URL> (2,055)
http://www.selleckchem.com/products/simufilam.html

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csChFnd80/03192414582D

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8937

>  <Formula> (2,056)
C23H26FN5O2

>  <MolWeight> (2,056)
423.4832432

>  <Cat> (2,056)
E0102

>  <Name> (2,056)
I-191

>  <Synonyms> (2,056)
N/A

>  <Target> (2,056)
ERK,PAR,Rho

>  <Form> (2,056)
Free base

>  <CAS> (2,056)
1690172-25-8

>  <URL> (2,056)
http://www.selleckchem.com/products/i-191.html

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csChFnd80/03192414582D

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8938

>  <Formula> (2,057)
C23H19F3N4O3

>  <MolWeight> (2,057)
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>  <Cat> (2,057)
E0114

>  <Name> (2,057)
Dilmapimod (SB-681323)

>  <Synonyms> (2,057)
GW 681323

>  <Target> (2,057)
p38 MAPK

>  <Form> (2,057)
Free base

>  <CAS> (2,057)
444606-18-2

>  <URL> (2,057)
http://www.selleckchem.com/products/dilmapimod-sb-681323.html

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 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,058)
8939

>  <Formula> (2,058)
C22H21Cl2N7O

>  <MolWeight> (2,058)
470.35444

>  <Cat> (2,058)
E0116

>  <Name> (2,058)
PF-06446846 hydrochloride

>  <Synonyms> (2,058)
PF846

>  <Target> (2,058)
PCSK9

>  <Form> (2,058)
Hydrochloride

>  <CAS> (2,058)
1632250-50-0

>  <URL> (2,058)
http://www.selleckchem.com/products/pf-06446846-hydrochloride.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (2,059)
8940

>  <Formula> (2,059)
C20H22ClFN6O2

>  <MolWeight> (2,059)
432.8790832

>  <Cat> (2,059)
E0121

>  <Name> (2,059)
Parsaclisib (INCB050465)

>  <Synonyms> (2,059)
INCB-50465, IBI376

>  <Target> (2,059)
PI3K

>  <Form> (2,059)
Free base

>  <CAS> (2,059)
1426698-88-5

>  <URL> (2,059)
http://www.selleckchem.com/products/parsaclisib-incb050465.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (2,060)
8941

>  <Formula> (2,060)
C25H22N2O2

>  <MolWeight> (2,060)
382.45438

>  <Cat> (2,060)
E0132

>  <Name> (2,060)
NCGC00244536

>  <Synonyms> (2,060)
N/A

>  <Target> (2,060)
Histone Demethylase

>  <Form> (2,060)
Free base

>  <CAS> (2,060)
2003260-55-5

>  <URL> (2,060)
http://www.selleckchem.com/products/ncgc00244536.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (2,061)
8943

>  <Formula> (2,061)
C13H15Cl2FN2O2S

>  <MolWeight> (2,061)
353.2398032

>  <Cat> (2,061)
E0145

>  <Name> (2,061)
LOX-IN-3 Dihydrochloride

>  <Synonyms> (2,061)
N/A

>  <Target> (2,061)
Others

>  <Form> (2,061)
Dihydrochloride

>  <CAS> (2,061)
2409964-23-2

>  <URL> (2,061)
http://www.selleckchem.com/products/lox-in-3-dihydrochloride.html

$$$$

csChFnd80/03192414582D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,062)
8944

>  <Formula> (2,062)
C20H20N4O6S

>  <MolWeight> (2,062)
444.461

>  <Cat> (2,062)
E0146

>  <Name> (2,062)
PF-9363 (CTx-648)

>  <Synonyms> (2,062)
N/A

>  <Target> (2,062)
Histone Acetyltransferase

>  <Form> (2,062)
Free base

>  <CAS> (2,062)
2569009-58-9

>  <URL> (2,062)
http://www.selleckchem.com/products/pf-9363-ctx-648.html

$$$$

csChFnd80/03192414582D

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    9.9178    3.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106    2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930    4.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2294    2.6332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7349    4.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070    3.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 15  1  0  0  0  0
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 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,063)
8945

>  <Formula> (2,063)
C17H22N3O4P

>  <MolWeight> (2,063)
363.348041

>  <Cat> (2,063)
E0164

>  <Name> (2,063)
Antazoline Phosphate

>  <Synonyms> (2,063)
N/A

>  <Target> (2,063)
Histamine Receptor

>  <Form> (2,063)
Phosphate

>  <CAS> (2,063)
154-68-7

>  <URL> (2,063)
http://www.selleckchem.com/products/antazoline-phosphate.html

$$$$

csChFnd80/03192414582D

 14 12  0  0  0  0  0  0  0  0999 V2000
    2.4264    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  6  9  1  0  0  0  0
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  7 12  2  0  0  0  0
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  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,064)
8946

>  <Formula> (2,064)
C6H13NO6S

>  <MolWeight> (2,064)
227.23552

>  <Cat> (2,064)
E0178

>  <Name> (2,064)
Cysteamine bitartrate

>  <Synonyms> (2,064)
Mercaptamine bitartrate

>  <Target> (2,064)
Others

>  <Form> (2,064)
Bitartrate

>  <CAS> (2,064)
27761-19-9

>  <URL> (2,064)
http://www.selleckchem.com/products/cysteamine-bitartrate.html

$$$$

csChFnd80/03192414582D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.7564    2.5327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    5.9793    1.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9  5  2  0  0  0  0
  6  4  2  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,065)
8947

>  <Formula> (2,065)
C7H5NS2

>  <MolWeight> (2,065)
167.2513

>  <Cat> (2,065)
E0184

>  <Name> (2,065)
2-Mercaptobenzothiazole

>  <Synonyms> (2,065)
Mercapto-2-benzothiazole, Benzothiazole-2-thiol, 2-MBT

>  <Target> (2,065)
Others

>  <Form> (2,065)
Free base

>  <CAS> (2,065)
149-30-4

>  <URL> (2,065)
http://www.selleckchem.com/products/2-mercaptobenzothiazole.html

$$$$

csChFnd80/03192414582D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0621    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3367    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  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
 14 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
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 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
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 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,066)
8948

>  <Formula> (2,066)
C20H20O8

>  <MolWeight> (2,066)
388.368

>  <Cat> (2,066)
E0250

>  <Name> (2,066)
Artemitin

>  <Synonyms> (2,066)
N/A

>  <Target> (2,066)
Others

>  <Form> (2,066)
Free base

>  <CAS> (2,066)
479-90-3

>  <URL> (2,066)
http://www.selleckchem.com/products/artemitin.html

$$$$

csChFnd80/03192414582D

 33 36  0  0  0  0  0  0  0  0999 V2000
   17.0666    8.4524    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7919    4.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7919    8.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7666    9.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3666    7.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 13  1  0  0  0  0
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 17 22  2  0  0  0  0
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 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,067)
8951

>  <Formula> (2,067)
C24H19NO7S

>  <MolWeight> (2,067)
465.47516

>  <Cat> (2,067)
E0355

>  <Name> (2,067)
CVT-10216

>  <Target> (2,067)
Dehydrogenase

>  <Form> (2,067)
Free base

>  <CAS> (2,067)
1005334-57-5

>  <URL> (2,067)
http://www.selleckchem.com/products/cvt-10216.html

$$$$

csChFnd80/03192414582D

 33 36  0  0  0  0  0  0  0  0999 V2000
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265646-85-3

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csChFnd80/03192414582D

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695207-56-8

>  <URL> (2,070)
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308277-46-5

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1042433-41-9

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2291360-73-9

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2275774-60-0

>  <URL> (2,083)
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csChFnd80/03192414582D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 10 12  1  0  0  0  0
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 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,091)
8999

>  <Formula> (2,091)
C22H26N6O2

>  <MolWeight> (2,091)
406.48084

>  <Cat> (2,091)
E2380

>  <Name> (2,091)
GNE 2861

>  <Target> (2,091)
PAK

>  <Form> (2,091)
Free base

>  <CAS> (2,091)
1394121-05-1

>  <URL> (2,091)
http://www.selleckchem.com/products/gne-2861.html

$$$$

csChFnd80/03192414582D

 29 33  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8  3  1  0  0  0  0
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  5 10  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 11 16  1  0  0  0  0
  8 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 25 26  2  0  0  0  0
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 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 23 24  1  0  0  0  0
 20 23  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,092)
9000

>  <Formula> (2,092)
C22H22N6O

>  <MolWeight> (2,092)
386.44968

>  <Cat> (2,092)
E2382

>  <Name> (2,092)
(Rac)-IBT6A

>  <Synonyms> (2,092)
BTK inhibitor 1

>  <Target> (2,092)
Others

>  <Form> (2,092)
Free base

>  <CAS> (2,092)
1412418-47-3

>  <URL> (2,092)
http://www.selleckchem.com/products/-rac--ibt6a.html

$$$$

csChFnd80/03192414582D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
  9  3  1  0  0  0  0
  8  4  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 11 16  1  0  0  0  0
 20 21  1  0  0  0  0
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 24 25  1  0  0  0  0
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>  <Mol_ID> (2,093)
9005

>  <Formula> (2,093)
C18H19ClFN7

>  <MolWeight> (2,093)
387.8417632

>  <Cat> (2,093)
E2399

>  <Name> (2,093)
Falnidamol

>  <Synonyms> (2,093)
BIBX1382

>  <Target> (2,093)
EGFR,p38 MAPK

>  <Form> (2,093)
Free base

>  <CAS> (2,093)
196612-93-8

>  <URL> (2,093)
http://www.selleckchem.com/products/falnidamol.html

$$$$

csChFnd80/03192414582D

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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
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  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  5 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 12 13  1  0  0  0  0
  9 11  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,094)
9006

>  <Formula> (2,094)
C16H15N5

>  <MolWeight> (2,094)
277.3238

>  <Cat> (2,094)
E2401

>  <Name> (2,094)
SPP-86

>  <Target> (2,094)
Akt,Estrogen/progestogen Receptor,PI3K

>  <Form> (2,094)
Free base

>  <CAS> (2,094)
1357349-91-7

>  <URL> (2,094)
http://www.selleckchem.com/products/spp-86.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (2,105)
9024

>  <Formula> (2,105)
C21H22N4O4S2

>  <MolWeight> (2,105)
458.55378

>  <Cat> (2,105)
E2822

>  <Name> (2,105)
GSK2983559 active metabolite

>  <Target> (2,105)
RIP kinase

>  <Form> (2,105)
Free base

>  <CAS> (2,105)
1423186-80-4

>  <URL> (2,105)
http://www.selleckchem.com/products/gsk2983559-active-metabolite.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (2,106)
9025

>  <Formula> (2,106)
C22H24N2O3

>  <MolWeight> (2,106)
364.43756

>  <Cat> (2,106)
E2823

>  <Name> (2,106)
PIK-108

>  <Target> (2,106)
PI3K

>  <Form> (2,106)
Free base

>  <CAS> (2,106)
901398-68-3

>  <URL> (2,106)
http://www.selleckchem.com/products/pik-108.html

$$$$

csChFnd80/03192414582D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,107)
9029

>  <Formula> (2,107)
C20H21F3N4O4S

>  <MolWeight> (2,107)
470.4653496

>  <Cat> (2,107)
E2837

>  <Name> (2,107)
Zabedosertib

>  <Synonyms> (2,107)
BAY 1834845

>  <Target> (2,107)
IRAK

>  <Form> (2,107)
Free base

>  <CAS> (2,107)
1931994-81-8

>  <URL> (2,107)
http://www.selleckchem.com/products/zabedosertib.html

$$$$

csChFnd80/03192414582D

 35 37  0  0  0  0  0  0  0  0999 V2000
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A   35
.
M  END
>  <Mol_ID> (2,108)
9030

>  <Formula> (2,108)
C26H26N4O4R

>  <MolWeight> (2,108)
458.50904

>  <Cat> (2,108)
E2839

>  <Name> (2,108)
Bisindolylmaleimide VIII (acetate)

>  <Synonyms> (2,108)
Ro 31-7549 acetate

>  <Target> (2,108)
PKC

>  <Form> (2,108)
Acetate

>  <CAS> (2,108)
138516-31-1

>  <URL> (2,108)
http://www.selleckchem.com/products/bisindolylmaleimide-8--acetate-.html

$$$$

csChFnd80/03192414582D

 35 39  0  0  0  0  0  0  0  0999 V2000
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   13.4557    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4557    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2786    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0621    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
    3.6372    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    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    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  8 35  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 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,109)
9031

>  <Formula> (2,109)
C26H26N6O3

>  <MolWeight> (2,109)
470.52304

>  <Cat> (2,109)
E2843

>  <Name> (2,109)
Poseltinib

>  <Synonyms> (2,109)
HM71224, LY3337641

>  <Target> (2,109)
BTK

>  <Form> (2,109)
Free base

>  <CAS> (2,109)
1353552-97-2

>  <URL> (2,109)
http://www.selleckchem.com/products/poseltinib.html

$$$$

csChFnd80/03192414582D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1963    3.5646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7963    3.5646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3636    2.2332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4963    1.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.2332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9762    4.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    4.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    1.8020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    0.5057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9824    1.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7061    4.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  1  7  1  1  0  0  0
  3  8  1  6  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
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,110)
9043

>  <Formula> (2,110)
C9H13N3O6

>  <MolWeight> (2,110)
259.21602

>  <Cat> (2,110)
S0833

>  <Name> (2,110)
EIDD-1931

>  <Synonyms> (2,110)
Beta-d-N4-hydroxycytidine, ¦Â-d-N4-hydroxycytidine, NHC

>  <Target> (2,110)
COVID-19,SARS-CoV

>  <Form> (2,110)
Free base

>  <CAS> (2,110)
3258-02-4

>  <URL> (2,110)
http://www.selleckchem.com/products/eidd-1931.html

$$$$

csChFnd80/03192414582D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.1569    4.2482    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0988    2.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5816    8.4479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    2.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    4.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3138    2.1868    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
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 14 21  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,111)
9044

>  <Formula> (2,111)
C18H20N2O2S

>  <MolWeight> (2,111)
328.4286

>  <Cat> (2,111)
S3406

>  <Name> (2,111)
LDN-192960

>  <Synonyms> (2,111)
N/A

>  <Target> (2,111)
DYRK,Haspin Kinase

>  <Form> (2,111)
Free base

>  <CAS> (2,111)
184582-62-5

>  <URL> (2,111)
http://www.selleckchem.com/products/ldn-192960.html

$$$$

csChFnd80/03192414582D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.1249    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7250    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3250    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,112)
9047

>  <Formula> (2,112)
C10H13NO3

>  <MolWeight> (2,112)
195.21512

>  <Cat> (2,112)
S5797

>  <Name> (2,112)
Metyrosine

>  <Synonyms> (2,112)
¦Á-Methyltyrosine

>  <Target> (2,112)
Hydroxylase

>  <Form> (2,112)
Free base

>  <CAS> (2,112)
672-87-7

>  <URL> (2,112)
http://www.selleckchem.com/products/metyrosine.html

$$$$

csChFnd80/03192414582D

 11  8  0  0  0  0  0  0  0  0999 V2000
    7.1087    1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    2.2652    0.0000 O   0  5  0  0  0  1  0  0  0  0  0  0
    3.5544    0.4326    0.0000 N   0  0  0  0  0  1  0  0  0  0  0  0
    5.7087    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    1.4000    0.0000 O   0  5  0  0  0  1  0  0  0  0  0  0
    3.5544    3.2327    0.0000 N   0  0  0  0  0  1  0  0  0  0  0  0
    1.4000    2.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    3.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.8327    0.0000 Fe  0  2  0  0  0 15  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  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
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,113)
9048

>  <Formula> (2,113)
C4H4FeN2O4

>  <MolWeight> (2,113)
199.93056

>  <Cat> (2,113)
S6449

>  <Name> (2,113)
Ferrous Bisglycinate

>  <Synonyms> (2,113)
Iron glycinate

>  <Target> (2,113)
Others

>  <Form> (2,113)
Free base

>  <CAS> (2,113)
20150-34-9

>  <URL> (2,113)
http://www.selleckchem.com/products/ferrous-bisglycinate.html

$$$$

csChFnd80/03192414582D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6000    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
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 Cl  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
    9.6995    4.2000    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
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9721    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1825    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
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>  <Mol_ID> (2,114)
9065

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C24H29ClN6O3

>  <MolWeight> (2,114)
484.97846

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N/A

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Bcl-6

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Free base

>  <CAS> (2,114)
2166387-65-9

>  <URL> (2,114)
http://www.selleckchem.com/products/bi-3802.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (2,115)
9067

>  <Formula> (2,115)
C18H24N2O4S

>  <MolWeight> (2,115)
364.45916

>  <Cat> (2,115)
S9464

>  <Name> (2,115)
Tranylcypromine Sulfate

>  <Synonyms> (2,115)
Parnate

>  <Target> (2,115)
MAO

>  <Form> (2,115)
Sulfate

>  <CAS> (2,115)
13492-01-8

>  <URL> (2,115)
http://www.selleckchem.com/products/tranylcypromine-sulfate.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (2,116)
9068

>  <Formula> (2,116)
C21H21FN6O3

>  <MolWeight> (2,116)
424.4282432

>  <Cat> (2,116)
S9826

>  <Name> (2,116)
TPX-0046

>  <Synonyms> (2,116)
N/A

>  <Target> (2,116)
c-RET,Src

>  <Form> (2,116)
Free base

>  <CAS> (2,116)
2359650-19-2

>  <URL> (2,116)
http://www.selleckchem.com/products/tpx-0046.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (2,117)
9069

>  <Formula> (2,117)
C23H20N4O3S3

>  <MolWeight> (2,117)
496.6249

>  <Cat> (2,117)
E0033

>  <Name> (2,117)
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>  <Synonyms> (2,117)
N/A

>  <Target> (2,117)
Wnt/beta-catenin

>  <Form> (2,117)
Free base

>  <CAS> (2,117)
686772-17-8

>  <URL> (2,117)
http://www.selleckchem.com/products/iwp-4.html

$$$$

csChFnd80/03192414582D

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>  <Mol_ID> (2,118)
9070

>  <Formula> (2,118)
C24H29N5O2

>  <MolWeight> (2,118)
419.51936

>  <Cat> (2,118)
E1155

>  <Name> (2,118)
HS-276

>  <Synonyms> (2,118)
N/A

>  <Target> (2,118)
TAK1

>  <Form> (2,118)
Free base

>  <CAS> (2,118)
2767422-72-8

>  <URL> (2,118)
http://www.selleckchem.com/products/hs-276.html

$$$$

csChFnd80/03192414582D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 14 15  1  0  0  0  0
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 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,119)
9072

>  <Formula> (2,119)
C20H18N6O3

>  <MolWeight> (2,119)
390.39532

>  <Cat> (2,119)
E2818

>  <Name> (2,119)
MARK4 inhibitor 1

>  <Target> (2,119)
AMPK

>  <Form> (2,119)
Free base

>  <CAS> (2,119)
2271081-58-2

>  <URL> (2,119)
http://www.selleckchem.com/products/mark4-inhibitor-1.html

$$$$

csChFnd80/03192414582D

 34 35  0  0  0  0  0  0  0  0999 V2000
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 27  5  1  6  0  0  0
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  7  8  1  0  0  0  0
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 10 11  1  6  0  0  0
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 12 15  2  0  0  0  0
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 16 18  2  0  0  0  0
 19 20  2  0  0  0  0
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 20 24  1  0  0  0  0
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 23 27  1  0  0  0  0
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 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,120)
9074

>  <Formula> (2,120)
C20H23CaN7O6

>  <MolWeight> (2,120)
497.51792

>  <Cat> (2,120)
S5264

>  <Name> (2,120)
L-5-Methyltetrahydrofolate calcium

>  <Synonyms> (2,120)
L-5-MTHF-Ca

>  <Target> (2,120)
Others

>  <Form> (2,120)
Calcium salt

>  <CAS> (2,120)
151533-22-1

>  <URL> (2,120)
http://www.selleckchem.com/products/l-5-methyltetrahydrofolate-calcium.html

$$$$

csChFnd80/03192414582D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,121)
9075

>  <Formula> (2,121)
C19H19FN4O2

>  <MolWeight> (2,121)
354.3781632

>  <Cat> (2,121)
S0164

>  <Name> (2,121)
AZD-7325

>  <Synonyms> (2,121)
N/A

>  <Target> (2,121)
GABA Receptor

>  <Form> (2,121)
Free base

>  <CAS> (2,121)
942437-37-8

>  <URL> (2,121)
http://www.selleckchem.com/products/azd-7325.html

$$$$

csChFnd80/03192414582D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,122)
9076

>  <Formula> (2,122)
C22H24ClN7O

>  <MolWeight> (2,122)
437.92526

>  <Cat> (2,122)
S0206

>  <Name> (2,122)
CTX-0294885

>  <Synonyms> (2,122)
N/A

>  <Target> (2,122)
Others

>  <Form> (2,122)
Free base

>  <CAS> (2,122)
1439934-41-4

>  <URL> (2,122)
http://www.selleckchem.com/products/ctx-0294885.html

$$$$

csChFnd80/03192414582D

 19 20  0  0  0  0  0  0  0  0999 V2000
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 10 17  2  0  0  0  0
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 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,123)
9077

>  <Formula> (2,123)
C14H14FNO3

>  <MolWeight> (2,123)
263.2642632

>  <Cat> (2,123)
S0447

>  <Name> (2,123)
ASP7663

>  <Synonyms> (2,123)
N/A

>  <Target> (2,123)
Others

>  <Form> (2,123)
Free base

>  <CAS> (2,123)
1190217-35-6

>  <URL> (2,123)
http://www.selleckchem.com/products/asp7663.html

$$$$

csChFnd80/03192414582D

 29 30  0  0  0  0  0  0  0  0999 V2000
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,124)
9078

>  <Formula> (2,124)
C16H18N2NaO9S

>  <MolWeight> (2,124)
437.37689

>  <Cat> (2,124)
S0566

>  <Name> (2,124)
Sulfo-SMCC sodium

>  <Synonyms> (2,124)
N/A

>  <Target> (2,124)
ADC Linker

>  <Form> (2,124)
Sodium salt

>  <CAS> (2,124)
92921-24-9

>  <URL> (2,124)
http://www.selleckchem.com/products/sulfo-smcc-sodium.html

$$$$

csChFnd80/03192414582D

 31 35  0  0  0  0  0  0  0  0999 V2000
    3.6374    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
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 17 18  2  0  0  0  0
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 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 25  1  0  0  0  0
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 25 28  2  0  0  0  0
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 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,125)
9081

>  <Formula> (2,125)
C22H20ClN7O

>  <MolWeight> (2,125)
433.8935

>  <Cat> (2,125)
S0849

>  <Name> (2,125)
PF-06446846

>  <Synonyms> (2,125)
N/A

>  <Target> (2,125)
PCSK9

>  <Form> (2,125)
Free base

>  <CAS> (2,125)
1632250-49-7

>  <URL> (2,125)
http://www.selleckchem.com/products/pf-06446846.html

$$$$

csChFnd80/03192414582D

 36 39  0  0  0  0  0  0  0  0999 V2000
    8.3082    6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5207    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331    6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1579    6.3655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.3705    7.0655    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
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 18 22  1  0  0  0  0
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 23 25  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
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 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,126)
9082

>  <Formula> (2,126)
C26H20O10

>  <MolWeight> (2,126)
492.431

>  <Cat> (2,126)
S0922

>  <Name> (2,126)
Salvianolic acid C

>  <Synonyms> (2,126)
N/A

>  <Target> (2,126)
P450 (e.g. CYP17)

>  <Form> (2,126)
Free base

>  <CAS> (2,126)
115841-09-3

>  <URL> (2,126)
http://www.selleckchem.com/products/salvianolic-acid-c.html

$$$$

csChFnd80/03192414582D

 30 33  0  0  0  0  0  0  0  0999 V2000
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Epigenetic Reader Domain,G9a/GLP

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Free bC22H16Cl3N7O6ase

>  <CAS> (2,127)
1374601-41-8

>  <URL> (2,127)
http://www.selleckchem.com/products/brd9539.html

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F-15599

>  <Target> (2,128)
5-HT Receptor

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Free base

>  <CAS> (2,128)
635323-95-4

>  <URL> (2,128)
http://www.selleckchem.com/products/nlx-101.html

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P2 Receptor

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Free base

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1428327-31-4

>  <URL> (2,129)
https://www.selleckchem.com/products/jnj-47965567.html

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2407782-01-6

>  <URL> (2,130)
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2919-66-6

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1460286-21-8

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csChFnd80/03192414582D

 35 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,136)
9096

>  <Formula> (2,136)
C28H27N3O4

>  <MolWeight> (2,136)
469.53168

>  <Cat> (2,136)
E1184

>  <Name> (2,136)
CFT7455

>  <Target> (2,136)
Others

>  <Form> (2,136)
Free base

>  <CAS> (2,136)
2504235-67-8

>  <URL> (2,136)
https://www.selleckchem.com/products/cft7455.html

$$$$

csChFnd80/03192414582D

 34 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,137)
9097

>  <Formula> (2,137)
C25H26N8O

>  <MolWeight> (2,137)
454.52694

>  <Cat> (2,137)
E1191

>  <Name> (2,137)
GDC-1971

>  <Synonyms> (2,137)
compound 199

>  <Target> (2,137)
phosphatase

>  <Form> (2,137)
Free base

>  <CAS> (2,137)
2377352-49-1

>  <URL> (2,137)
https://www.selleckchem.com/products/gdc-1971.html

$$$$

csChFnd80/03192414582D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,138)
9098

>  <Formula> (2,138)
C17H17FN2O4S

>  <MolWeight> (2,138)
364.3912832

>  <Cat> (2,138)
E1239

>  <Name> (2,138)
Apararenone

>  <Synonyms> (2,138)
MT-3995

>  <Target> (2,138)
Mineralocorticoid Receptor

>  <Form> (2,138)
Free base

>  <CAS> (2,138)
945966-46-1

>  <URL> (2,138)
https://www.selleckchem.com/products/apararenone.html

$$$$

csChFnd80/03192414582D

 18 19  0  0  0  0  0  0  0  0999 V2000
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 18  5  1  6  0  0  0
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M  END
>  <Mol_ID> (2,139)
9099

>  <Formula> (2,139)
C15H28O3

>  <MolWeight> (2,139)
256.38102

>  <Cat> (2,139)
E1244

>  <Name> (2,139)
FINO2

>  <Target> (2,139)
Peroxidases

>  <Form> (2,139)
Free base

>  <CAS> (2,139)
869298-31-7

>  <URL> (2,139)
https://www.selleckchem.com/products/fino2.html

$$$$

csChFnd80/03192414582D

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    2.4250    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  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 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,140)
9100

>  <Formula> (2,140)
C15H18BrN3O3

>  <MolWeight> (2,140)
368.22572

>  <Cat> (2,140)
E1247

>  <Name> (2,140)
SR95531

>  <Synonyms> (2,140)
Gabazine

>  <Target> (2,140)
GABA Receptor

>  <Form> (2,140)
Free base

>  <CAS> (2,140)
104104-50-9

>  <URL> (2,140)
https://www.selleckchem.com/products/sr95531.html

$$$$

csChFnd80/03192414582D

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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
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 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,141)
9101

>  <Formula> (2,141)
C8H10ClNO4

>  <MolWeight> (2,141)
219.6223

>  <Cat> (2,141)
E1257

>  <Name> (2,141)
(R,S)-3,5-DHPG Hydrochloride

>  <Synonyms> (2,141)
DHPG, Dihydroxy phenylglycine

>  <Target> (2,141)
GluR

>  <Form> (2,141)
Hydrochloride

>  <CAS> (2,141)
19641-83-9

>  <URL> (2,141)
https://www.selleckchem.com/products/-r-s--3-5-dhpg.html

$$$$

csChFnd80/03192414582D

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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1001    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
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  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
  8 14  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,142)
9102

>  <Formula> (2,142)
C15H23NO2S

>  <MolWeight> (2,142)
281.41362

>  <Cat> (2,142)
E1258

>  <Name> (2,142)
Pridopidine

>  <Synonyms> (2,142)
ACR16, ASP2314, FR310826

>  <Target> (2,142)
Dopamine Receptor

>  <Form> (2,142)
Free base

>  <CAS> (2,142)
346688-38-8

>  <URL> (2,142)
https://www.selleckchem.com/products/pridopidine.html

$$$$

csChFnd80/03192414582D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 N   0  0  0  0  0  5  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
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    8.4872    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    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
    4.8498    3.5000    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 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 10  2  0  0  0  0
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M  END
>  <Mol_ID> (2,143)
9103

>  <Formula> (2,143)
C8H4N4O6

>  <MolWeight> (2,143)
252.14056

>  <Cat> (2,143)
E1259

>  <Name> (2,143)
DNQX

>  <Synonyms> (2,143)
FG 9041

>  <Target> (2,143)
Calcium Channel,GluR

>  <Form> (2,143)
Free base

>  <CAS> (2,143)
2379-57-9

>  <URL> (2,143)
https://www.selleckchem.com/products/dnqx.html

$$$$

csChFnd80/03192414582D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    3.6374    4.2000    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.3374    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    5.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
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  2 14  1  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
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 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,144)
9104

>  <Formula> (2,144)
C19H16N2O3S

>  <MolWeight> (2,144)
352.40694

>  <Cat> (2,144)
E2136

>  <Name> (2,144)
WAY-299775

>  <Target> (2,144)
Others

>  <Form> (2,144)
Free base

>  <CAS> (2,144)
333441-43-3

>  <URL> (2,144)
https://www.selleckchem.com/products/way-299775.html

$$$$

csChFnd80/03192414582D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  7 22  2  0  0  0  0
  8 16  1  0  0  0  0
  9 23  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (2,145)
9105

>  <Formula> (2,145)
C19H23N3O2

>  <MolWeight> (2,145)
325.40482

>  <Cat> (2,145)
E2178

>  <Name> (2,145)
IM-54

>  <Target> (2,145)
Others

>  <Form> (2,145)
Free base

>  <CAS> (2,145)
861891-50-1

>  <URL> (2,145)
https://www.selleckchem.com/products/im-54.html

$$$$

csChFnd80/03192414582D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,146)
9106

>  <Formula> (2,146)
C18H19ClFN3O2

>  <MolWeight> (2,146)
363.8137632

>  <Cat> (2,146)
E2370

>  <Name> (2,146)
CDK-IN-2

>  <Synonyms> (2,146)
CDK inhibitor II

>  <Target> (2,146)
CDK

>  <Form> (2,146)
Free base

>  <CAS> (2,146)
1269815-17-9

>  <URL> (2,146)
https://www.selleckchem.com/products/cdk-in-2.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (2,147)
9107

>  <Formula> (2,147)
C27H35N5O3

>  <MolWeight> (2,147)
477.5985

>  <Cat> (2,147)
E2372

>  <Name> (2,147)
p38-¦Á MAPK-IN-1

>  <Target> (2,147)
p38 MAPK

>  <Form> (2,147)
Free base

>  <CAS> (2,147)
443913-15-3

>  <URL> (2,147)
https://www.selleckchem.com/products/p38-alpha-mapk-in-1.html

$$$$

csChFnd80/03192414582D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,148)
9108

>  <Formula> (2,148)
C20H13ClF2N4O4S

>  <MolWeight> (2,148)
478.8564264

>  <Cat> (2,148)
E2375

>  <Name> (2,148)
PI3K/mTOR Inhibitor-2

>  <Target> (2,148)
mTOR,PI3K

>  <Form> (2,148)
Free base

>  <CAS> (2,148)
1848242-58-9

>  <URL> (2,148)
https://www.selleckchem.com/products/pi3k-mtor-inhibitor-2.html

$$$$

csChFnd80/03192414582D

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M  END
>  <Mol_ID> (2,149)
9109

>  <Formula> (2,149)
C17H19Cl2N5O4S

>  <MolWeight> (2,149)
460.33486

>  <Cat> (2,149)
E2404

>  <Name> (2,149)
NVP-LCQ195

>  <Synonyms> (2,149)
LCQ-195, AT9311

>  <Target> (2,149)
CDK

>  <Form> (2,149)
Free base

>  <CAS> (2,149)
902156-99-4

>  <URL> (2,149)
https://www.selleckchem.com/products/nvp-lcq195.html

$$$$

csChFnd80/03192414582D

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JNK-IN-7

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ATF/CREB & c-Fos/c-Jun,JNK

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>  <CAS> (2,150)
1408064-71-0

>  <URL> (2,150)
https://www.selleckchem.com/products/jnk-in-7.html

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csChFnd80/03192414582D

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9111

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C6H10O8

>  <MolWeight> (2,151)
210.1388

>  <Cat> (2,151)
E2694

>  <Name> (2,151)
D-Saccharic acid 1,4-lactone monohydrate

>  <Target> (2,151)
Others

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Monohydrate

>  <CAS> (2,151)
61278-30-6

>  <URL> (2,151)
http://www.selleckchem.com/products/d-saccharic-acid-1-4-lactone-monohydrate.html

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csChFnd80/03192414582D

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9112

>  <Formula> (2,152)
C15H10BrN3O2S

>  <MolWeight> (2,152)
376.2278

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E2805

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WAY-320461

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FAK

>  <Form> (2,152)
Free base

>  <CAS> (2,152)
491839-65-7

>  <URL> (2,152)
https://www.selleckchem.com/products/way-320461.html

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csChFnd80/03192414582D

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9113

>  <Formula> (2,153)
C22H15ClFN3O2

>  <MolWeight> (2,153)
407.8248032

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E2806

>  <Name> (2,153)
WAY-323096

>  <Target> (2,153)
Others

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Free base

>  <CAS> (2,153)
684234-60-4

>  <URL> (2,153)
https://www.selleckchem.com/products/way-323096.html

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csChFnd80/03192414582D

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>  <Formula> (2,154)
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>  <Cat> (2,154)
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>  <CAS> (2,154)
259870-32-1

>  <URL> (2,154)
https://www.selleckchem.com/products/way-641966.html

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909856-46-8

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https://www.selleckchem.com/products/way-328168.html

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csChFnd80/03192414582D

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Free base

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909090-75-1

>  <URL> (2,156)
https://www.selleckchem.com/products/way-328178.html

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csChFnd80/03192414582D

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C18H15FN2O2

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912790-04-6

>  <URL> (2,157)
https://www.selleckchem.com/products/way-328133.html

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9120

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C18H10Cl2N4OS

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E2853

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GSK626616

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DYRK

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Free base

>  <CAS> (2,158)
1025821-33-3

>  <URL> (2,158)
https://www.selleckchem.com/products/gsk626616.html

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csChFnd80/03192414582D

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353-09-3

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https://www.selleckchem.com/products/rgx-202.html

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9125

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C15H16N2O5S

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S7770

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1-Methoxy PMS

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1-Methoxy-5-methylphenazinium methyl sulfate

>  <Target> (2,160)
Hydrotropic Agents

>  <Form> (2,160)
Free base

>  <CAS> (2,160)
65162-13-2

>  <URL> (2,160)
https://www.selleckchem.com/products/1-methoxy-pms-.html

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