untitled.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (1)
4

>  <Formula> (1)
C22H18N4OS

>  <MolWeight> (1)
386.46952

>  <Cat> (1)
S1005

>  <Name> (1)
Axitinib (AG 013736)

>  <Synonyms> (1)
AG 013736

>  <Target> (1)
c-Kit,PDGFR,VEGFR

>  <Form> (1)
free base

>  <CAS> (1)
319460-85-0

>  <URL> (1)
http://selleckchem.com/products/Axitinib.html

$$$$
untitled.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (2)
8

>  <Formula> (2)
C19H25BN4O4

>  <MolWeight> (2)
384.2372

>  <Cat> (2)
S1013

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

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

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

>  <Form> (2)
Free Base

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

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

$$$$
Bosutinib (SKI-606).cdx
csChFnd80/01152511372D

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>  <Mol_ID> (3)
9

>  <Formula> (3)
C26H29Cl2N5O3

>  <MolWeight> (3)
530.44616

>  <Cat> (3)
S1014

>  <Name> (3)
Bosutinib (SKI-606)

>  <Synonyms> (3)
SKI-606

>  <Target> (3)
Autophagy,Bcr-Abl,ERK,S6 Kinase,Src,STAT

>  <Form> (3)
free base

>  <CAS> (3)
380843-75-4

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

$$$$
Dasatinib.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (4)
12

>  <Formula> (4)
C22H26ClN7O2S

>  <MolWeight> (4)
488.00554

>  <Cat> (4)
S1021

>  <Name> (4)
Dasatinib (BMS-354825)

>  <Synonyms> (4)
BMS-354825

>  <Target> (4)
Apoptosis related,Autophagy,Bcr-Abl,c-Kit,Src

>  <Form> (4)
free base

>  <CAS> (4)
302962-49-8

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

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (5)
14

>  <Formula> (5)
C21H21FN6O

>  <MolWeight> (5)
392.4294432

>  <Cat> (5)
S1018

>  <Name> (5)
Dovitinib (TKI-258)

>  <Synonyms> (5)
CHIR-258

>  <Target> (5)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (5)
Citrate

>  <CAS> (5)
405169-16-6

>  <URL> (5)
http://selleckchem.com/products/CHIR-258.html

$$$$
Imatinib Mesylate.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (6)
16

>  <Formula> (6)
C30H35N7O4S

>  <MolWeight> (6)
589.7084

>  <Cat> (6)
S1026

>  <Name> (6)
Imatinib (STI571) Mesylate

>  <Synonyms> (6)
Gleevec, Glivec, CGP-57148B,STI571

>  <Target> (6)
Autophagy,Bcr-Abl,c-Kit,PDGFR

>  <Form> (6)
Mesylate

>  <CAS> (6)
220127-57-1

>  <URL> (6)
http://selleckchem.com/products/Imatinib-Mesylate.html

$$$$
Motesanib Diphosphate(AMG-706).cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (7)
20

>  <Formula> (7)
C22H29N5O9P2

>  <MolWeight> (7)
569.441282

>  <Cat> (7)
S1032

>  <Name> (7)
Motesanib Diphosphate (AMG-706)

>  <Synonyms> (7)
N/A

>  <Target> (7)
c-Kit,PDGFR,VEGFR

>  <Form> (7)
Diphosphate

>  <CAS> (7)
857876-30-3

>  <URL> (7)
http://selleckchem.com/products/Motesanib-Diphosphate.html

$$$$
untitled.cdx
csChFnd80/01152511372D

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 25 20  2  0  0  0  0
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M  END
>  <Mol_ID> (8)
22

>  <Formula> (8)
C21H24ClN7O2S

>  <MolWeight> (8)
473.97896

>  <Cat> (8)
S1035

>  <Name> (8)
Pazopanib HCl (GW786034 HCl)

>  <Synonyms> (8)
GW786034 HCl

>  <Target> (8)
Autophagy,c-Kit,CSF-1R,FGFR,PDGFR,VEGFR

>  <Form> (8)
Hydrochloride

>  <CAS> (8)
635702-64-6

>  <URL> (8)
http://selleckchem.com/products/Pazopanib-Hydrochloride.html

$$$$
untitled.cdx
csChFnd80/01152511372D

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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (9)
23

>  <Formula> (9)
C16H14F3IN2O4

>  <MolWeight> (9)
482.1930396

>  <Cat> (9)
S1036

>  <Name> (9)
Mirdametinib (PD0325901)

>  <Synonyms> (9)
N/A

>  <Target> (9)
MEK

>  <Form> (9)
free base

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

>  <URL> (9)
http://selleckchem.com/products/PD-0325901.html

$$$$
1.cdx
csChFnd80/01152511372D

 26 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
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  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 14  2  0  0  0  0
 14 10  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
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 26  7  1  0  0  0  0
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

$$$$
RAPAMYCIN.cdx
csChFnd80/01152511372D

 65 68  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (11)
27

>  <Formula> (11)
C51H79NO13

>  <MolWeight> (11)
914.17186

>  <Cat> (11)
S1039

>  <Name> (11)
Rapamycin (AY-22989)

>  <Synonyms> (11)
Rapamune, Sirolimus, NSC-2260804,AY-22989

>  <Target> (11)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,mTOR

>  <Form> (11)
free base

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

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

$$$$

csChFnd80/01152511372D

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 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
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 30 31  1  0  0  0  0
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 34 38  1  1  0  0  0
M  END
>  <Mol_ID> (12)
30

>  <Formula> (12)
C26H33FN4O7

>  <MolWeight> (12)
532.5612232

>  <Cat> (12)
S1042

>  <Name> (12)
Sunitinib (SU11248) malate

>  <Synonyms> (12)
N/A

>  <Target> (12)
Apoptosis related,c-Kit,IRE1,Mitophagy,PDGFR,VEGFR

>  <Form> (12)
Malate

>  <CAS> (12)
341031-54-7

>  <URL> (12)
http://selleckchem.com/products/Sunitinib-Malate-(Sutent).html

$$$$
vorinostat.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (13)
31

>  <Formula> (13)
C14H20N2O3

>  <MolWeight> (13)
264.3202

>  <Cat> (13)
S1047

>  <Name> (13)
Vorinostat (SAHA)

>  <Synonyms> (13)
SAHA,MK0683, Suberoylanilide hydroxamic acid, Zolinza

>  <Target> (13)
Autophagy,HDAC,HPV

>  <Form> (13)
free base

>  <CAS> (13)
149647-78-9

>  <URL> (13)
http://selleckchem.com/products/Vorinostat-saha.html

$$$$
Y-27632 2HCL.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (14)
33

>  <Formula> (14)
C14H23Cl2N3O

>  <MolWeight> (14)
320.25792

>  <Cat> (14)
S1049

>  <Name> (14)
Y-27632 2HCl

>  <Synonyms> (14)
N/A

>  <Target> (14)
Autophagy,ROCK

>  <Form> (14)
Dihydrochloride

>  <CAS> (14)
129830-38-2

>  <URL> (14)
http://selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/01152511372D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (15)
34

>  <Formula> (15)
C19H20N4O2S2

>  <MolWeight> (15)
400.5177

>  <Cat> (15)
S1052

>  <Name> (15)
Elesclomol (STA-4783)

>  <Synonyms> (15)
N/A

>  <Target> (15)
Apoptosis related,HSP (HSP90)

>  <Form> (15)
free base

>  <CAS> (15)
488832-69-5

>  <URL> (15)
http://selleckchem.com/products/Elesclomol.html

$$$$
untitled.cdx
csChFnd80/01152511372D

 39 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (16)
36

>  <Formula> (16)
C32H29N5O2

>  <MolWeight> (16)
515.60496

>  <Cat> (16)
S1055

>  <Name> (16)
Enzastaurin (LY317615)

>  <Synonyms> (16)
N/A

>  <Target> (16)
PKC

>  <Form> (16)
free base

>  <CAS> (16)
170364-57-5

>  <URL> (16)
http://selleckchem.com/products/Enzastaurin.html

$$$$
untitled.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (17)
40

>  <Formula> (17)
C28H30N6OS

>  <MolWeight> (17)
498.6424

>  <Cat> (17)
S1064

>  <Name> (17)
Masitinib (AB1010)

>  <Synonyms> (17)
N/A

>  <Target> (17)
c-Kit,PDGFR

>  <Form> (17)
free base

>  <CAS> (17)
790299-79-5

>  <URL> (17)
http://selleckchem.com/products/Masitinib-(AB1010).html

$$$$
untitled.cdx
csChFnd80/01152511372D

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 18 14  1  0  0  0  0
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M  END
>  <Mol_ID> (18)
41

>  <Formula> (18)
C23H27N7O3S2

>  <MolWeight> (18)
513.63558

>  <Cat> (18)
S1065

>  <Name> (18)
Pictilisib (GDC-0941)

>  <Synonyms> (18)
RG7321

>  <Target> (18)
Apoptosis related,Autophagy,PI3K

>  <Form> (18)
free base

>  <CAS> (18)
957054-30-7

>  <URL> (18)
http://selleckchem.com/products/GDC-0941.html

$$$$
untitled.cdx
csChFnd80/01152511372D

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 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (19)
42

>  <Formula> (19)
C22H16N4O3

>  <MolWeight> (19)
384.38744

>  <Cat> (19)
S1067

>  <Name> (19)
SB431542

>  <Synonyms> (19)
N/A

>  <Target> (19)
TGF-beta/Smad

>  <Form> (19)
free base

>  <CAS> (19)
301836-41-9

>  <URL> (19)
http://selleckchem.com/products/SB-431542.html

$$$$
1.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (20)
44

>  <Formula> (20)
C19H21F2N7O2

>  <MolWeight> (20)
417.4125464

>  <Cat> (20)
S1072

>  <Name> (20)
ZSTK474

>  <Synonyms> (20)
N/A

>  <Target> (20)
PI3K

>  <Form> (20)
free base

>  <CAS> (20)
475110-96-4

>  <URL> (20)
http://selleckchem.com/products/ZSTK474.html

$$$$
1.cdx
csChFnd80/01152511372D

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  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (21)
45

>  <Formula> (21)
C19H12Cl2N2O2

>  <MolWeight> (21)
371.21678

>  <Cat> (21)
S1075

>  <Name> (21)
SB216763

>  <Synonyms> (21)
N/A

>  <Target> (21)
Autophagy,GSK-3

>  <Form> (21)
free base

>  <CAS> (21)
280744-09-4

>  <URL> (21)
http://selleckchem.com/products/SB-216763.html

$$$$
SB203580.cdx
csChFnd80/01152511372D

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  4  7  1  0  0  0  0
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  9 10  2  0  0  0  0
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 11  7  1  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 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
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M  END
>  <Mol_ID> (22)
46

>  <Formula> (22)
C21H16FN3OS

>  <MolWeight> (22)
377.4346432

>  <Cat> (22)
S1076

>  <Name> (22)
Adezmapimod (SB203580)

>  <Synonyms> (22)
RWJ 64809, PB 203580

>  <Target> (22)
Mitophagy,p38 MAPK

>  <Form> (22)
Free Base

>  <CAS> (22)
152121-47-6

>  <URL> (22)
http://selleckchem.com/products/SB-203580.html

$$$$
1.cdx
csChFnd80/01152511372D

 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
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   12.6167    2.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
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  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
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 24 19  1  0  0  0  0
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M  END
>  <Mol_ID> (23)
47

>  <Formula> (23)
C20H14FN3O

>  <MolWeight> (23)
331.3430632

>  <Cat> (23)
S1077

>  <Name> (23)
SB202190 (FHPI)

>  <Synonyms> (23)
N/A

>  <Target> (23)
Apoptosis related,Autophagy,Ferroptosis,p38 MAPK

>  <Form> (23)
free base

>  <CAS> (23)
152121-30-7

>  <URL> (23)
http://selleckchem.com/products/SB-202190.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (24)
48

>  <Formula> (24)
C25H23Cl2N5O

>  <MolWeight> (24)
480.38902

>  <Cat> (24)
S1078

>  <Name> (24)
MK-2206 2HCl

>  <Synonyms> (24)
N/A

>  <Target> (24)
Akt,Apoptosis related,Autophagy

>  <Form> (24)
Dihydrochloride

>  <CAS> (24)
1032350-13-2

>  <URL> (24)
http://selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (25)
50

>  <Formula> (25)
C19H14Cl2N2O3S

>  <MolWeight> (25)
421.29706

>  <Cat> (25)
S1082

>  <Name> (25)
Vismodegib (GDC-0449)

>  <Synonyms> (25)
GDC-0449

>  <Target> (25)
Hedgehog/Smoothened

>  <Form> (25)
free base

>  <CAS> (25)
879085-55-9

>  <URL> (25)
http://selleckchem.com/products/GDC-0449.html

$$$$
untitled.cdx
csChFnd80/01152511372D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (26)
66

>  <Formula> (26)
C19H17NO3

>  <MolWeight> (26)
307.34318

>  <Cat> (26)
S1105

>  <Name> (26)
LY294002

>  <Synonyms> (26)
SF 1101, NSC 697286

>  <Target> (26)
Apoptosis related,Autophagy,Casein Kinase,DNA-PK,PI3K

>  <Form> (26)
free base

>  <CAS> (26)
154447-36-6

>  <URL> (26)
http://selleckchem.com/products/LY294002.html

$$$$
Everolimus.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (27)
74

>  <Formula> (27)
C53H83NO14

>  <MolWeight> (27)
958.22442

>  <Cat> (27)
S1120

>  <Name> (27)
Everolimus (RAD001)

>  <Synonyms> (27)
RAD001,SDZ-RAD, Afinitor

>  <Target> (27)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (27)
free base

>  <CAS> (27)
159351-69-6

>  <URL> (27)
http://selleckchem.com/products/Everolimus(RAD001).html

$$$$
AT9283.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (28)
81

>  <Formula> (28)
C19H23N7O2

>  <MolWeight> (28)
381.43162

>  <Cat> (28)
S1134

>  <Name> (28)
AT9283

>  <Synonyms> (28)
N/A

>  <Target> (28)
Aurora Kinase,Bcr-Abl,JAK

>  <Form> (28)
free base

>  <CAS> (28)
896466-04-9

>  <URL> (28)
http://selleckchem.com/products/AT9283.html

$$$$
untitled.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (29)
83

>  <Formula> (29)
C31H43N3O8

>  <MolWeight> (29)
585.68842

>  <Cat> (29)
S1141

>  <Name> (29)
Tanespimycin (17-AAG)

>  <Synonyms> (29)
CP127374, NSC-330507, KOS 953

>  <Target> (29)
Apoptosis related,Autophagy,HSP (HSP90),Mitophagy

>  <Form> (29)
free base

>  <CAS> (29)
75747-14-7

>  <URL> (29)
http://selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$
AG-490.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (30)
86

>  <Formula> (30)
C17H14N2O3

>  <MolWeight> (30)
294.30466

>  <Cat> (30)
S1143

>  <Name> (30)
AG-490 (Tyrphostin B42)

>  <Synonyms> (30)
Zinc02557947

>  <Target> (30)
EGFR,JAK

>  <Form> (30)
free base

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

>  <URL> (30)
http://selleckchem.com/products/AG-490.html

$$$$
S31-201.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (31)
94

>  <Formula> (31)
C16H15NO7S

>  <MolWeight> (31)
365.3578

>  <Cat> (31)
S1155

>  <Name> (31)
S3I-201

>  <Synonyms> (31)
NSC 74859

>  <Target> (31)
STAT

>  <Form> (31)
free base

>  <CAS> (31)
501919-59-1

>  <URL> (31)
http://selleckchem.com/products/S31-201.html

$$$$
TGX-221.cdx
csChFnd80/01152511372D

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663619-89-4

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http://selleckchem.com/products/TGX-221.html

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E3 Ligase ,p53

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free base

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881202-45-5

>  <URL> (33)
http://selleckchem.com/products/JNJ-26854165.html

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AhR,MEK

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free base

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167869-21-8

>  <URL> (34)
http://selleckchem.com/products/PD-98059.html

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csChFnd80/01152511372D

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108

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C14H11F3N2OS

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XAV-939

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PARP,Wnt/beta-catenin

>  <Form> (35)
free base

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

>  <URL> (35)
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c-Kit,PDGFR,VEGFR

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>  <CAS> (36)
475108-18-0

>  <URL> (36)
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>  <Mol_ID> (37)
130

>  <Formula> (37)
C22H16F3N3O2S

>  <MolWeight> (37)
443.4415496

>  <Cat> (37)
S1220

>  <Name> (37)
OSI-930

>  <Synonyms> (37)
N/A

>  <Target> (37)
c-Kit,CSF-1R,VEGFR

>  <Form> (37)
free base

>  <CAS> (37)
728033-96-3

>  <URL> (37)
http://selleckchem.com/products/OSI-930.html

$$$$
KU-0063794.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (38)
134

>  <Formula> (38)
C25H31N5O4

>  <MolWeight> (38)
465.54474

>  <Cat> (38)
S1226

>  <Name> (38)
KU-0063794

>  <Synonyms> (38)
N/A

>  <Target> (38)
mTOR

>  <Form> (38)
free base

>  <CAS> (38)
938440-64-3

>  <URL> (38)
http://selleckchem.com/products/KU-0063794.html

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (39)
135

>  <Formula> (39)
C28H28ClNO4S

>  <MolWeight> (39)
510.04422

>  <Cat> (39)
S1227

>  <Name> (39)
Raloxifene HCl

>  <Synonyms> (39)
LY156758 (Keoxifene) HCl

>  <Target> (39)
Estrogen/progestogen Receptor

>  <Form> (39)
Hydrochloride

>  <CAS> (39)
82640-04-8

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

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (40)
136

>  <Formula> (40)
C10H13FN5O7P

>  <MolWeight> (40)
365.2116842

>  <Cat> (40)
S1229

>  <Name> (40)
Fludarabine Phosphate

>  <Synonyms> (40)
F-ara-A (NSC 312887) Phosphate

>  <Target> (40)
DNA/RNA Synthesis

>  <Form> (40)
Phosphate

>  <CAS> (40)
75607-67-9

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

$$$$
2-Methoxyestradiol.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (41)
138

>  <Formula> (41)
C19H26O3

>  <MolWeight> (41)
302.40794

>  <Cat> (41)
S1233

>  <Name> (41)
2-Methoxyestradiol (2-MeOE2)

>  <Synonyms> (41)
NSC 659853, 2-ME2

>  <Target> (41)
Apoptosis related,Autophagy,HIF,Microtubule Associated

>  <Form> (41)
free base

>  <CAS> (41)
362-07-2

>  <URL> (41)
http://selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
MP-470.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (42)
142

>  <Formula> (42)
C23H21N5O3S

>  <MolWeight> (42)
447.50954

>  <Cat> (42)
S1244

>  <Name> (42)
Amuvatinib (MP-470)

>  <Synonyms> (42)
HPK 56

>  <Target> (42)
Apoptosis related,c-Kit,c-Met,c-RET,FLT3,PDGFR,RAD51

>  <Form> (42)
free base

>  <CAS> (42)
850879-09-3

>  <URL> (42)
http://selleckchem.com/products/MP-470.html

$$$$
s4261.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (43)
151

>  <Formula> (43)
C18H18ClMnN2O4

>  <MolWeight> (43)
416.737569

>  <Cat> (43)
S4261

>  <Name> (43)
EUK 134

>  <Synonyms> (43)
N/A

>  <Target> (43)
Beta Amyloid

>  <Form> (43)
Complex

>  <CAS> (43)
81065-76-1

>  <URL> (43)
http://selleckchem.com/products/euk-134.html

$$$$
BMS-708163.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (44)
154

>  <Formula> (44)
C20H17ClF4N4O4S

>  <MolWeight> (44)
520.8849928

>  <Cat> (44)
S1262

>  <Name> (44)
Avagacestat (BMS-708163)

>  <Synonyms> (44)
N/A

>  <Target> (44)
Beta Amyloid,Notch,Secretase

>  <Form> (44)
free base

>  <CAS> (44)
1146699-66-2

>  <URL> (44)
http://selleckchem.com/products/BMS-708163.html

$$$$
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csChFnd80/01152511372D

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   10.9035   10.4830    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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 10  5  1  0  0  0  0
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 11 20  2  0  0  0  0
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  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (45)
155

>  <Formula> (45)
C28H41N7O3

>  <MolWeight> (45)
523.67024

>  <Cat> (45)
S1264

>  <Name> (45)
PD173074

>  <Synonyms> (45)
N/A

>  <Target> (45)
Apoptosis related,FGFR,VEGFR

>  <Form> (45)
free base

>  <CAS> (45)
219580-11-7

>  <URL> (45)
http://selleckchem.com/products/PD-173074.html

$$$$
WYE-354.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (46)
156

>  <Formula> (46)
C24H29N7O5

>  <MolWeight> (46)
495.53096

>  <Cat> (46)
S1266

>  <Name> (46)
WYE-354

>  <Synonyms> (46)
N/A

>  <Target> (46)
mTOR

>  <Form> (46)
free base

>  <CAS> (46)
1062169-56-5

>  <URL> (46)
http://selleckchem.com/products/WYE-354.html

$$$$
Nicotinamide.cdx
csChFnd80/01152511372D

  9  9  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (47)
186

>  <Formula> (47)
C6H6N2O

>  <MolWeight> (47)
122.12464

>  <Cat> (47)
S1899

>  <Name> (47)
Nicotinamide (NSC 13128)

>  <Synonyms> (47)
Niacinamide, Vitamin PP, Nicotinic acid amide, Vitamin B3, NSC 27452,NSC 13128

>  <Target> (47)
Sirtuin

>  <Form> (47)
free base

>  <CAS> (47)
98-92-0

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

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/01152511372D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (48)
217

>  <Formula> (48)
C17H19ClF3NO

>  <MolWeight> (48)
345.7870696

>  <Cat> (48)
S1333

>  <Name> (48)
Fluoxetine (Lilly 110140) HCl

>  <Synonyms> (48)
Prozac, Sarafem,LY-110140

>  <Target> (48)
5-HT Receptor

>  <Form> (48)
Hydrochloride

>  <CAS> (48)
56296-78-7

>  <URL> (48)
http://selleckchem.com/products/Fluoxetine-hydrochloride.html

$$$$
Gatifloxacin.cdx
csChFnd80/01152511372D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 12  2  1  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (49)
219

>  <Formula> (49)
C19H22FN3O4

>  <MolWeight> (49)
375.3940832

>  <Cat> (49)
S1340

>  <Name> (49)
Gatifloxacin

>  <Synonyms> (49)
AM-1155, CG5501, BMS-206584

>  <Target> (49)
Topoisomerase

>  <Form> (49)
free base

>  <CAS> (49)
112811-59-3

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

$$$$
TG100-115.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (50)
223

>  <Formula> (50)
C18H14N6O2

>  <MolWeight> (50)
346.34276

>  <Cat> (50)
S1352

>  <Name> (50)
TG100-115

>  <Synonyms> (50)
N/A

>  <Target> (50)
PI3K

>  <Form> (50)
free base

>  <CAS> (50)
677297-51-7

>  <URL> (50)
http://selleckchem.com/products/TG100-115.html

$$$$
ON-01910.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (51)
228

>  <Formula> (51)
C21H24NNaO8S

>  <MolWeight> (51)
473.47193

>  <Cat> (51)
S1362

>  <Name> (51)
Rigosertib (ON-01910)

>  <Synonyms> (51)
N/A

>  <Target> (51)
Akt,Apoptosis related,PI3K,PLK

>  <Form> (51)
Sodium Salt

>  <CAS> (51)
1225497-78-8

>  <URL> (51)
http://selleckchem.com/products/ON-01910.html

$$$$
KI8751.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (52)
229

>  <Formula> (52)
C24H18F3N3O4

>  <MolWeight> (52)
469.4126296

>  <Cat> (52)
S1363

>  <Name> (52)
Ki8751

>  <Synonyms> (52)
N/A

>  <Target> (52)
c-Kit,PDGFR,VEGFR

>  <Form> (52)
free base

>  <CAS> (52)
228559-41-9

>  <URL> (52)
http://selleckchem.com/products/Ki8751.html

$$$$
CHIR-99021 (CT99021) hcl.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (53)
231

>  <Formula> (53)
C22H19Cl3N8

>  <MolWeight> (53)
501.79886

>  <Cat> (53)
S2924

>  <Name> (53)
Laduviglusib (CHIR-99021) HCl

>  <Synonyms> (53)
CT99021 HCl

>  <Target> (53)
Autophagy,GSK-3,Wnt/beta-catenin

>  <Form> (53)
Hydrochloride

>  <CAS> (53)
1797989-42-4

>  <URL> (53)
http://selleckchem.com/products/chir-99021-ct99021-hcl.html

$$$$
Nafamostat mesylate.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (54)
241

>  <Formula> (54)
C21H25N5O8S2

>  <MolWeight> (54)
539.5819

>  <Cat> (54)
S1386

>  <Name> (54)
Nafamostat mesilate (FUT-175)

>  <Synonyms> (54)
Futhan, FUT-175

>  <Target> (54)
Apoptosis related,COVID-19,SARS-CoV,Serine Protease

>  <Form> (54)
Dimesylate

>  <CAS> (54)
82956-11-4

>  <URL> (54)
http://selleckchem.com/products/Nafamostat-mesylate.html

$$$$
resveratrol.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (55)
247

>  <Formula> (55)
C14H12O3

>  <MolWeight> (55)
228.24328

>  <Cat> (55)
S1396

>  <Name> (55)
Resveratrol (SRT501)

>  <Synonyms> (55)
trans-Resveratrol,SRT501

>  <Target> (55)
AMPK,Apoptosis related,Autophagy,COX,ERK,I¦ÊB/IKK,JNK,Lipoxygenase,Mitophagy,Sirtuin,Src,STAT

>  <Form> (55)
free base

>  <CAS> (55)
501-36-0

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

$$$$
Rolipram.cdx
csChFnd80/01152511372D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (56)
263

>  <Formula> (56)
C16H21NO3

>  <MolWeight> (56)
275.34284

>  <Cat> (56)
S1430

>  <Name> (56)
Rolipram (ZK-62711)

>  <Synonyms> (56)
ZK-62711, SB 95952

>  <Target> (56)
PDE

>  <Form> (56)
free base

>  <CAS> (56)
61413-54-5

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

$$$$
Thiazovivin.cdx
csChFnd80/01152511372D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (57)
280

>  <Formula> (57)
C15H13N5OS

>  <MolWeight> (57)
311.36162

>  <Cat> (57)
S1459

>  <Name> (57)
Thiazovivin

>  <Synonyms> (57)
N/A

>  <Target> (57)
ROCK

>  <Form> (57)
free base

>  <CAS> (57)
1226056-71-8

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

$$$$
sp600125.cdx
csChFnd80/01152511372D

 17 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (58)
281

>  <Formula> (58)
C14H8N2O

>  <MolWeight> (58)
220.22612

>  <Cat> (58)
S1460

>  <Name> (58)
SP600125

>  <Synonyms> (58)
Nsc75890

>  <Target> (58)
Apoptosis related,Aurora Kinase,Autophagy,FLT3,JNK,Serine/threonin kinase,Trk receptor

>  <Form> (58)
free base

>  <CAS> (58)
129-56-6

>  <URL> (58)
http://selleckchem.com/products/SP600125.html

$$$$
GSK429286A.cdx
csChFnd80/01152511372D

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GSK429286A

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ROCK

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free base

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864082-47-3

>  <URL> (59)
http://selleckchem.com/products/GSK429286A.html

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csChFnd80/01152511372D

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>  <Mol_ID> (60)
291

>  <Formula> (60)
C21H21N5

>  <MolWeight> (60)
343.42494

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S1476

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SB525334

>  <Synonyms> (60)
N/A

>  <Target> (60)
TGF-beta/Smad

>  <Form> (60)
free base

>  <CAS> (60)
356559-20-1

>  <URL> (60)
http://selleckchem.com/products/SB-525334.html

$$$$

csChFnd80/01152511372D

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>  <Mol_ID> (61)
301

>  <Formula> (61)
C14H16ClN3O4S2

>  <MolWeight> (61)
389.87754

>  <Cat> (61)
S1489

>  <Name> (61)
PIK-93

>  <Synonyms> (61)
N/A

>  <Target> (61)
PI4K

>  <Form> (61)
free base

>  <CAS> (61)
593960-11-3

>  <URL> (61)
http://selleckchem.com/products/PIK-93.html

$$$$
Fludarabine.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (62)
303

>  <Formula> (62)
C10H12FN5O4

>  <MolWeight> (62)
285.2317832

>  <Cat> (62)
S1491

>  <Name> (62)
Fludarabine (NSC 118218)

>  <Synonyms> (62)
FaraA, Fludarabinum, NSC 118218

>  <Target> (62)
Apoptosis related,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite,STAT

>  <Form> (62)
Free Base

>  <CAS> (62)
21679-14-1

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

$$$$
P529.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (63)
311

>  <Formula> (63)
C24H22O6

>  <MolWeight> (63)
406.42788

>  <Cat> (63)
S2238

>  <Name> (63)
Palomid 529 (P529)

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SG 00529

>  <Target> (63)
mTOR

>  <Form> (63)
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>  <URL> (64)
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844442-38-2

>  <URL> (65)
http://selleckchem.com/products/AT7519.html

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 13 17  1  0  0  0  0
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M  END
>  <Mol_ID> (67)
333

>  <Formula> (67)
C25H31N5O4

>  <MolWeight> (67)
465.54474

>  <Cat> (67)
S1555

>  <Name> (67)
AZD8055

>  <Synonyms> (67)
N/A

>  <Target> (67)
Apoptosis related,Autophagy,mTOR

>  <Form> (67)
free base

>  <CAS> (67)
1009298-09-2

>  <URL> (67)
http://selleckchem.com/products/AZD8055.html

$$$$
PHT-427.cdx
csChFnd80/01152511372D

 27 28  0  0  0  0  0  0  0  0999 V2000
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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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 13 14  2  0  0  0  0
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M  END
>  <Mol_ID> (68)
335

>  <Formula> (68)
C20H31N3O2S2

>  <MolWeight> (68)
409.60904

>  <Cat> (68)
S1556

>  <Name> (68)
PHT-427

>  <Synonyms> (68)
CS-0223

>  <Target> (68)
Akt,PDPK1

>  <Form> (68)
free base

>  <CAS> (68)
1191951-57-1

>  <URL> (68)
http://selleckchem.com/products/PHT-427.html

$$$$
AT7867.cdx
csChFnd80/01152511372D

 24 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  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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 13  7  1  0  0  0  0
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 18  8  1  0  0  0  0
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  1 24  1  0  0  0  0
M  END
>  <Mol_ID> (69)
338

>  <Formula> (69)
C20H20ClN3

>  <MolWeight> (69)
337.8459

>  <Cat> (69)
S1558

>  <Name> (69)
AT7867

>  <Synonyms> (69)
N/A

>  <Target> (69)
Akt,S6 Kinase

>  <Form> (69)
free base

>  <CAS> (69)
857531-00-1

>  <URL> (69)
http://selleckchem.com/products/AT7867.html

$$$$
Fasudil HCl.cdx
csChFnd80/01152511372D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.9083    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> (70)
346

>  <Formula> (70)
C14H18ClN3O2S

>  <MolWeight> (70)
327.82962

>  <Cat> (70)
S1573

>  <Name> (70)
Fasudil (HA-1077) HCl

>  <Synonyms> (70)
AT-877,HA-1077 HCl

>  <Target> (70)
Autophagy,Calcium Channel,MLCK,PKA,PKC,PKG,Rho,ROCK

>  <Form> (70)
Hydrochloride

>  <CAS> (70)
105628-07-7

>  <URL> (70)
http://selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/01152511372D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (71)
347

>  <Formula> (71)
C31H37N5O3

>  <MolWeight> (71)
527.65718

>  <Cat> (71)
S1574

>  <Name> (71)
Doramapimod (BIRB 796)

>  <Synonyms> (71)
N/A

>  <Target> (71)
JNK,p38 MAPK,Raf,Src

>  <Form> (71)
free base

>  <CAS> (71)
285983-48-4

>  <URL> (71)
http://selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Semagacestat.cdx
csChFnd80/01152511372D

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    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> (72)
352

>  <Formula> (72)
C19H27N3O4

>  <MolWeight> (72)
361.43538

>  <Cat> (72)
S1594

>  <Name> (72)
Semagacestat (LY450139)

>  <Synonyms> (72)
N/A

>  <Target> (72)
Beta Amyloid,Notch,Secretase

>  <Form> (72)
free base

>  <CAS> (72)
425386-60-3

>  <URL> (72)
http://selleckchem.com/products/Semagacestat(LY450139).html

$$$$

csChFnd80/01152511372D

 38 41  0  0  0  0  0  0  0  0999 V2000
    5.2249  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373  -13.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373  -11.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622  -13.9902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622  -11.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2829  -11.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8580   -6.9975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -6.9975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5618  -11.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4986  -10.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7985   -9.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4292   -9.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8861  -10.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4153  -12.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8024  -12.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6603  -11.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1311   -9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7440   -9.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926   -8.3950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -8.3950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 17  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (73)
354

>  <Formula> (73)
C27H30Cl2F2N6O

>  <MolWeight> (73)
563.4695064

>  <Cat> (73)
S2686

>  <Name> (73)
NVP-BSK805 2HCl

>  <Synonyms> (73)
BSK805

>  <Target> (73)
JAK

>  <Form> (73)
HCl

>  <CAS> (73)
1092499-93-8 (free base)

>  <URL> (73)
http://selleckchem.com/products/nvp-bsk805.html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/01152511372D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (74)
362

>  <Formula> (74)
C29H35NO2

>  <MolWeight> (74)
429.5937

>  <Cat> (74)
S2606

>  <Name> (74)
Mifepristone (RU486)

>  <Synonyms> (74)
RU486, C-1073, RU 38486, RU-486, Mifegyne

>  <Target> (74)
Apoptosis related,Autophagy,Bcl-2,Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (74)
free base

>  <CAS> (74)
84371-65-3

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

$$$$
ALBENZA (albendazole).cdx
csChFnd80/01152511372D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000    2.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5976    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (75)
377

>  <Formula> (75)
C12H15N3O2S

>  <MolWeight> (75)
265.3314

>  <Cat> (75)
S1640

>  <Name> (75)
Albendazole (SKF-62979)

>  <Synonyms> (75)
SKF-62979

>  <Target> (75)
ADC Cytotoxin,Microtubule Associated

>  <Form> (75)
free base

>  <CAS> (75)
54965-21-8

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

$$$$
Artemisinin.cdx
csChFnd80/01152511372D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0912    3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    4.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    3.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9200    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    5.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    6.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    7.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9757    2.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    5.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    4.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    2.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  5 12  1  6  0  0  0
 11 13  1  6  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  6  0  0  0
 16 18  1  1  0  0  0
 15 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  6  0  0  0
 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (76)
383

>  <Formula> (76)
C15H22O5

>  <MolWeight> (76)
282.33218

>  <Cat> (76)
S1282

>  <Name> (76)
Artemisinin

>  <Synonyms> (76)
Qinghaosu,Artemisinine,Coartem,NSC 369397

>  <Target> (76)
ADC Cytotoxin,Anti-infection

>  <Form> (76)
free base

>  <CAS> (76)
63968-64-9

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

$$$$
Artesunate.cdx
csChFnd80/01152511372D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5350    2.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2103    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1497    5.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    4.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9903    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    2.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    1.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7352    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    5.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    2.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    4.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  1 12  1  6  0  0  0
  6 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  0  0  0  0
  3 17  1  6  0  0  0
  9 18  1  0  0  0  0
  2 19  1  6  0  0  0
 18 19  1  0  0  0  0
  9 20  1  1  0  0  0
 11 21  1  1  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (77)
384

>  <Formula> (77)
C19H28O8

>  <MolWeight> (77)
384.42082

>  <Cat> (77)
S2265

>  <Name> (77)
Artesunate (WR-256283)

>  <Synonyms> (77)
WR-256283

>  <Target> (77)
ADC Cytotoxin,STAT

>  <Form> (77)
free base

>  <CAS> (77)
88495-63-0

>  <URL> (77)
http://selleckchem.com/products/Artesunate.html

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/01152511372D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (78)
389

>  <Formula> (78)
C20H28O2

>  <MolWeight> (78)
300.43512

>  <Cat> (78)
S1653

>  <Name> (78)
Tretinoin (NSC 122758)

>  <Synonyms> (78)
Retinoic acid, All-trans Retinoic Acid, ATRA, Vitamin A acid, Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A,NSC 122758

>  <Target> (78)
Retinoid Receptor

>  <Form> (78)
free base

>  <CAS> (78)
302-79-4

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

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/01152511372D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (79)
391

>  <Formula> (79)
C24H21F2NO3

>  <MolWeight> (79)
409.4252464

>  <Cat> (79)
S1655

>  <Name> (79)
Ezetimibe (SCH-58235)

>  <Synonyms> (79)
SCH-58235

>  <Target> (79)
LDL

>  <Form> (79)
free base

>  <CAS> (79)
163222-33-1

>  <URL> (79)
http://selleckchem.com/products/Ezetimibe(Zetia).html

$$$$
APRISO (mesalamine).cdx
csChFnd80/01152511372D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (80)
402

>  <Formula> (80)
C7H7NO3

>  <MolWeight> (80)
153.13538

>  <Cat> (80)
S1681

>  <Name> (80)
Mesalamine (5-ASA)

>  <Synonyms> (80)
5-Aminosalicylic acid, 5-ASA, Mesalazine, Apriso, Asacol, Pentasa, Canasa

>  <Target> (80)
Immunology & Inflammation related,I¦ÊB/IKK

>  <Form> (80)
free base

>  <CAS> (80)
89-57-6

>  <URL> (80)
http://selleckchem.com/products/Mesalamine(Lialda).html

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/01152511372D

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3569    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9320    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1445    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
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  5  7  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (81)
422

>  <Formula> (81)
C23H28ClN3O5S

>  <MolWeight> (81)
494.00352

>  <Cat> (81)
S1716

>  <Name> (81)
Glyburide (Glibenclamide)

>  <Synonyms> (81)
Glibenclamide

>  <Target> (81)
Potassium Channel

>  <Form> (81)
free base

>  <CAS> (81)
10238-21-8

>  <URL> (81)
http://selleckchem.com/products/Glyburide(Diabeta).html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/01152511372D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    6.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    5.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2748    6.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7074    7.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012    8.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    7.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0720    7.6982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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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
  8  9  1  0  0  0  0
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  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 23 18  1  0  0  0  0
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M  END
>  <Mol_ID> (82)
426

>  <Formula> (82)
C19H16ClNO4

>  <MolWeight> (82)
357.78764

>  <Cat> (82)
S1723

>  <Name> (82)
Indomethacin (NSC-77541)

>  <Synonyms> (82)
Indometacin,NSC-77541

>  <Target> (82)
COX

>  <Form> (82)
free base

>  <CAS> (82)
53-86-1

>  <URL> (82)
http://selleckchem.com/products/Indomethacin(Indocid).html

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/01152511372D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10  6  2  0  0  0  0
  8 11  1  0  0  0  0
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M  END
>  <Mol_ID> (83)
435

>  <Formula> (83)
C10H7N3S

>  <MolWeight> (83)
201.24768

>  <Cat> (83)
S1739

>  <Name> (83)
Thiabendazole

>  <Synonyms> (83)
N/A

>  <Target> (83)
P450 (e.g. CYP17)

>  <Form> (83)
free base

>  <CAS> (83)
148-79-8

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

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/01152511372D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (84)
451

>  <Formula> (84)
C8H12N4O5

>  <MolWeight> (84)
244.20468

>  <Cat> (84)
S1782

>  <Name> (84)
Azacitidine (5-Azacytidine)

>  <Synonyms> (84)
5-AzaC,Ladakamycin, AZA,5-Aza, CC-486,NSC 102816,5-Azacytidine

>  <Target> (84)
Autophagy,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (84)
free base

>  <CAS> (84)
320-67-2

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

$$$$
Baricitinib.cdx
csChFnd80/01152511372D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.7433    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    1.1347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    2.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    2.1709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    3.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    4.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    3.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6140    6.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2190    6.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  3  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
  8 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 20 21  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 17  1  0  0  0  0
  3  8  1  0  0  0  0
 22 23  2  0  0  0  0
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 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (85)
464

>  <Formula> (85)
C16H17N7O2S

>  <MolWeight> (85)
371.41688

>  <Cat> (85)
S2851

>  <Name> (85)
Baricitinib (INCB028050)

>  <Synonyms> (85)
LY3009104

>  <Target> (85)
COVID-19,JAK

>  <Form> (85)
free base

>  <CAS> (85)
1187594-09-7

>  <URL> (85)
http://selleckchem.com/products/baricitinib-ly3009104.html

$$$$
clemastine fumarate.cdx
csChFnd80/01152511372D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5672    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    7.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    8.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    5.3922    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
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
 17 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 17  1  0  0  0  0
 13 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (86)
471

>  <Formula> (86)
C25H30ClNO5

>  <MolWeight> (86)
459.9624

>  <Cat> (86)
S1847

>  <Name> (86)
Clemastine (HS-592) fumarate

>  <Synonyms> (86)
HS-592 fumarate, Meclastine fumarate

>  <Target> (86)
Autophagy,Histamine Receptor,mTOR

>  <Form> (86)
Fumarate

>  <CAS> (86)
14976-57-9

>  <URL> (86)
http://selleckchem.com/products/Clemastine-Fumarate.html

$$$$
Methylthiouracil.cdx
csChFnd80/01152511372D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (87)
473

>  <Formula> (87)
C5H6N2OS

>  <MolWeight> (87)
142.17894

>  <Cat> (87)
S3138

>  <Name> (87)
Methylthiouracil

>  <Synonyms> (87)
NSC-193526, NSC-9378,MTU

>  <Target> (87)
ERK,Interleukins,NF-¦ÊB,TNF-alpha

>  <Form> (87)
free base

>  <CAS> (87)
56-04-2

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

$$$$
Metformin hydrochloride.cdx
csChFnd80/01152511372D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (88)
478

>  <Formula> (88)
C4H12ClN5

>  <MolWeight> (88)
165.62458

>  <Cat> (88)
S1950

>  <Name> (88)
Metformin HCl

>  <Synonyms> (88)
1,1-Dimethylbiguanide HCl

>  <Target> (88)
Autophagy,Carbohydrate Metabolism,JNK,Mitophagy,p38 MAPK

>  <Form> (88)
Hydrochloride

>  <CAS> (88)
1115-70-4

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

$$$$
Miconazole nitrate.cdx
csChFnd80/01152511372D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5248    1.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373    2.3188    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7373    3.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9455    1.6212    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 12 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 23 12  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (89)
480

>  <Formula> (89)
C18H15Cl4N3O4

>  <MolWeight> (89)
479.1414

>  <Cat> (89)
S1956

>  <Name> (89)
Miconazole Nitrate

>  <Synonyms> (89)
NSC 169434 Nitrate

>  <Target> (89)
Fungal

>  <Form> (89)
Nitrate

>  <CAS> (89)
22832-87-7

>  <URL> (89)
http://selleckchem.com/products/Miconazole-nitrate.html

$$$$
Sulindac.cdx
csChFnd80/01152511372D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490    1.2124    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   12.3466    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3466    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5127    6.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  6 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 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (90)
492

>  <Formula> (90)
C20H17FO3S

>  <MolWeight> (90)
356.4105832

>  <Cat> (90)
S2007

>  <Name> (90)
Sulindac

>  <Synonyms> (90)
MK-231

>  <Target> (90)
COX

>  <Form> (90)
free base

>  <CAS> (90)
38194-50-2

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

$$$$
Silibinin.cdx
csChFnd80/01152511372D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0538    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (91)
495

>  <Formula> (91)
C25H22O10

>  <MolWeight> (91)
482.43618

>  <Cat> (91)
S2357

>  <Name> (91)
Silibinin (NSC 651520)

>  <Synonyms> (91)
Silybin, Silibinin A, Silymarin I, Flavobin

>  <Target> (91)
Others

>  <Form> (91)
free base

>  <CAS> (91)
22888-70-6

>  <URL> (91)
http://selleckchem.com/products/Silibinin(Silybin).html

$$$$
Sinomenine.cdx
csChFnd80/01152511372D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (92)
497

>  <Formula> (92)
C19H23NO4

>  <MolWeight> (92)
329.39022

>  <Cat> (92)
S2359

>  <Name> (92)
Sinomenine

>  <Synonyms> (92)
Cucoline, Kukoline

>  <Target> (92)
Immunology & Inflammation related

>  <Form> (92)
free base

>  <CAS> (92)
115-53-7

>  <URL> (92)
http://selleckchem.com/products/Sinomenine(Cucoline).html

$$$$
Tangeretin.cdx
csChFnd80/01152511372D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (93)
499

>  <Formula> (93)
C20H20O7

>  <MolWeight> (93)
372.3686

>  <Cat> (93)
S2363

>  <Name> (93)
Tangeretin

>  <Synonyms> (93)
Tangeritin

>  <Target> (93)
Antioxidant

>  <Form> (93)
free base

>  <CAS> (93)
481-53-8

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

$$$$
Vanillylacetone.cdx
csChFnd80/01152511372D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (94)
504

>  <Formula> (94)
C11H14O3

>  <MolWeight> (94)
194.22706

>  <Cat> (94)
S2371

>  <Name> (94)
Vanillylacetone

>  <Synonyms> (94)
NSC 15335

>  <Target> (94)
NF-¦ÊB

>  <Form> (94)
free base

>  <CAS> (94)
122-48-5

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

$$$$
D-Mannitol.cdx
csChFnd80/01152511372D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (95)
514

>  <Formula> (95)
C6H14O6

>  <MolWeight> (95)
182.17176

>  <Cat> (95)
S2381

>  <Name> (95)
D-Mannitol

>  <Synonyms> (95)
Osmitrol

>  <Target> (95)
Others

>  <Form> (95)
free base

>  <CAS> (95)
69-65-8

>  <URL> (95)
http://selleckchem.com/products/D-Mannitol(Osmitrol).html

$$$$
Indirubin.cdx
csChFnd80/01152511372D

 20 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (96)
518

>  <Formula> (96)
C16H10N2O2

>  <MolWeight> (96)
262.2628

>  <Cat> (96)
S2386

>  <Name> (96)
Indirubin?(NSC 105327)

>  <Synonyms> (96)
NSC 105327

>  <Target> (96)
GSK-3

>  <Form> (96)
free base

>  <CAS> (96)
479-41-4

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

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/01152511372D

 42 45  0  0  0  0  0  0  0  0999 V2000
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18916-17-1

>  <URL> (97)
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252935-94-7

>  <URL> (98)
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>  <CAS> (99)
452342-67-5

>  <URL> (99)
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M  END
>  <Mol_ID> (100)
546

>  <Formula> (100)
C32H29F3N6O6

>  <MolWeight> (100)
650.6044696

>  <Cat> (100)
S2749

>  <Name> (100)
BGT226 (NVP-BGT226) maleate

>  <Synonyms> (100)
N/A

>  <Target> (100)
mTOR,PI3K

>  <Form> (100)
maleate

>  <CAS> (100)
1245537-68-1

>  <URL> (100)
http://selleckchem.com/products/nvp-bgt226.html

$$$$
YM201636.cdx
csChFnd80/01152511372D

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    5.6000    2.4249    0.0000 N   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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 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
  5 35  1  0  0  0  0
M  END
>  <Mol_ID> (101)
548

>  <Formula> (101)
C25H21N7O3

>  <MolWeight> (101)
467.47934

>  <Cat> (101)
S1219

>  <Name> (101)
YM201636

>  <Synonyms> (101)
N/A

>  <Target> (101)
Autophagy,PI3K,PIKfyve

>  <Form> (101)
free base

>  <CAS> (101)
371942-69-7

>  <URL> (101)
http://selleckchem.com/products/ym201636.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/01152511372D

 32 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    3.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    3.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (102)
550

>  <Formula> (102)
C25H30ClI2NO3

>  <MolWeight> (102)
681.77254

>  <Cat> (102)
S1979

>  <Name> (102)
Amiodarone (NSC 85442) HCl

>  <Synonyms> (102)
Amiodar,Amiodarone hydrochloride,Nexterone

>  <Target> (102)
Autophagy,Potassium Channel

>  <Form> (102)
Hydrochloride

>  <CAS> (102)
19774-82-4

>  <URL> (102)
http://selleckchem.com/products/amiodarone-hcl.html

$$$$
BX-795.cdx
csChFnd80/01152511372D

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    0.9368    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 29  1  0  0  0  0
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M  END
>  <Mol_ID> (103)
554

>  <Formula> (103)
C23H26IN7O2S

>  <MolWeight> (103)
591.46771

>  <Cat> (103)
S1274

>  <Name> (103)
BX-795

>  <Synonyms> (103)
N/A

>  <Target> (103)
Autophagy,I¦ÊB/IKK,PDPK1,TBK1

>  <Form> (103)
free base

>  <CAS> (103)
702675-74-9

>  <URL> (103)
http://selleckchem.com/products/bx-795.html

$$$$
CEP-18770.cdx
csChFnd80/01152511372D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (104)
556

>  <Formula> (104)
C21H28BN3O5

>  <MolWeight> (104)
413.27512

>  <Cat> (104)
S1157

>  <Name> (104)
Delanzomib (CEP-18770)

>  <Synonyms> (104)
N/A

>  <Target> (104)
Proteasome

>  <Form> (104)
free base

>  <CAS> (104)
847499-27-8

>  <URL> (104)
http://selleckchem.com/products/cep-18770.html

$$$$
RG108.cdx
csChFnd80/01152511372D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (105)
560

>  <Formula> (105)
C19H14N2O4

>  <MolWeight> (105)
334.32546

>  <Cat> (105)
S2821

>  <Name> (105)
RG108

>  <Synonyms> (105)
N-Phthalyl-L-tryptophan

>  <Target> (105)
DNA Methyltransferase

>  <Form> (105)
free base

>  <CAS> (105)
48208-26-0

>  <URL> (105)
http://selleckchem.com/products/rg108.html

$$$$
CUDC-907.cdx
csChFnd80/01152511372D

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   14.3550    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (106)
563

>  <Formula> (106)
C23H24N8O4S

>  <MolWeight> (106)
508.55286

>  <Cat> (106)
S2759

>  <Name> (106)
Fimepinostat (CUDC-907)

>  <Synonyms> (106)
N/A

>  <Target> (106)
Apoptosis related,HDAC,PI3K

>  <Form> (106)
free base

>  <CAS> (106)
1339928-25-4

>  <URL> (106)
http://selleckchem.com/products/pi3k-hdac-inhibitor-i.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (107)
564

>  <Formula> (107)
C27H33FN6O7

>  <MolWeight> (107)
572.5853232

>  <Cat> (107)
S2769

>  <Name> (107)
Dovitinib (TKI-258) Dilactic Acid

>  <Synonyms> (107)
N/A

>  <Target> (107)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (107)
Dilactic Acid

>  <CAS> (107)
852433-84-2

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

$$$$
SB505124.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (108)
568

>  <Formula> (108)
C20H21N3O2

>  <MolWeight> (108)
335.39964

>  <Cat> (108)
S2186

>  <Name> (108)
SB505124

>  <Synonyms> (108)
N/A

>  <Target> (108)
TGF-beta/Smad

>  <Form> (108)
free base

>  <CAS> (108)
694433-59-5

>  <URL> (108)
http://selleckchem.com/products/sb-505124.html

$$$$
CPI-613.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (109)
571

>  <Formula> (109)
C22H28O2S2

>  <MolWeight> (109)
388.58652

>  <Cat> (109)
S2776

>  <Name> (109)
Devimistat (CPI-613)

>  <Synonyms> (109)
N/A

>  <Target> (109)
Apoptosis related,Dehydrogenase

>  <Form> (109)
free base

>  <CAS> (109)
95809-78-2

>  <URL> (109)
http://selleckchem.com/products/cpi-613.html

$$$$
PF-5274857.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (110)
572

>  <Formula> (110)
C20H25ClN4O3S

>  <MolWeight> (110)
436.9555

>  <Cat> (110)
S2777

>  <Name> (110)
PF-5274857

>  <Synonyms> (110)
N/A

>  <Target> (110)
Hedgehog/Smoothened

>  <Form> (110)
free base

>  <CAS> (110)
1373615-35-0

>  <URL> (110)
http://selleckchem.com/products/pf-5274857.html

$$$$
RITA (NSC 652287).cdx
csChFnd80/01152511372D

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>  <Mol_ID> (111)
575

>  <Formula> (111)
C14H12O3S2

>  <MolWeight> (111)
292.37328

>  <Cat> (111)
S2781

>  <Name> (111)
RITA (NSC 652287)

>  <Synonyms> (111)
N/A

>  <Target> (111)
E3 Ligase ,p53

>  <Form> (111)
free base

>  <CAS> (111)
213261-59-7

>  <URL> (111)
http://selleckchem.com/products/rita-nsc-652287.html

$$$$
AZD2014.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (112)
576

>  <Formula> (112)
C25H30N6O3

>  <MolWeight> (112)
462.5441

>  <Cat> (112)
S2783

>  <Name> (112)
Vistusertib (AZD2014)

>  <Synonyms> (112)
N/A

>  <Target> (112)
Apoptosis related,Autophagy,mTOR

>  <Form> (112)
free base

>  <CAS> (112)
1009298-59-2

>  <URL> (112)
http://selleckchem.com/products/azd2014.html

$$$$
Laquinimod(ABR-215062).cdx
csChFnd80/01152511372D

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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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 11 12  2  0  0  0  0
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  3 11  1  0  0  0  0
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M  END
>  <Mol_ID> (113)
579

>  <Formula> (113)
C19H17ClN2O3

>  <MolWeight> (113)
356.80288

>  <Cat> (113)
S2787

>  <Name> (113)
Laquinimod

>  <Synonyms> (113)
ABR-215062, LAQ

>  <Target> (113)
Immunology & Inflammation related

>  <Form> (113)
free base

>  <CAS> (113)
248281-84-7

>  <URL> (113)
http://selleckchem.com/products/laquinimod-abr-215062.html

$$$$
CP-690550.cdx
csChFnd80/01152511372D

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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  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
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
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M  END
>  <Mol_ID> (114)
580

>  <Formula> (114)
C16H20N6O

>  <MolWeight> (114)
312.3696

>  <Cat> (114)
S2789

>  <Name> (114)
Tofacitinib (CP-690550)

>  <Synonyms> (114)
Tasocitinib

>  <Target> (114)
Apoptosis related,JAK

>  <Form> (114)
free base

>  <CAS> (114)
477600-75-2

>  <URL> (114)
http://selleckchem.com/products/tofacitinib-cp-690550.html

$$$$
WP1066.cdx
csChFnd80/01152511372D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (115)
583

>  <Formula> (115)
C17H14BrN3O

>  <MolWeight> (115)
356.21656

>  <Cat> (115)
S2796

>  <Name> (115)
WP1066

>  <Synonyms> (115)
N/A

>  <Target> (115)
Apoptosis related,JAK,STAT

>  <Form> (115)
free base

>  <CAS> (115)
857064-38-1

>  <URL> (115)
http://selleckchem.com/products/wp1066.html

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (116)
591

>  <Formula> (116)
C25H22N6O2

>  <MolWeight> (116)
438.48118

>  <Cat> (116)
S2791

>  <Name> (116)
Sotrastaurin (AEB071)

>  <Synonyms> (116)
AEB071

>  <Target> (116)
PKC

>  <Form> (116)
free base

>  <CAS> (116)
425637-18-9

>  <URL> (116)
http://selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (117)
599

>  <Formula> (117)
C41H42N4O8

>  <MolWeight> (117)
718.79418

>  <Cat> (117)
S1786

>  <Name> (117)
Verteporfin (CL 318952)

>  <Synonyms> (117)
CL 318952, Visudyne

>  <Target> (117)
Apoptosis related,Autophagy,TEAD,VDA,YAP

>  <Form> (117)
free base

>  <CAS> (117)
129497-78-5

>  <URL> (117)
http://selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
GDC-0068.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (118)
602

>  <Formula> (118)
C24H32ClN5O2

>  <MolWeight> (118)
457.99618

>  <Cat> (118)
S2808

>  <Name> (118)
Ipatasertib (GDC-0068)

>  <Synonyms> (118)
RG7440

>  <Target> (118)
Akt

>  <Form> (118)
free base

>  <CAS> (118)
1001264-89-6

>  <URL> (118)
http://selleckchem.com/products/gdc-0068.html

$$$$
Torin 2.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (119)
606

>  <Formula> (119)
C24H15F3N4O

>  <MolWeight> (119)
432.3973096

>  <Cat> (119)
S2817

>  <Name> (119)
Torin 2

>  <Synonyms> (119)
N/A

>  <Target> (119)
Apoptosis related,ATM/ATR,Autophagy,DNA-PK,mTOR

>  <Form> (119)
free base

>  <CAS> (119)
1223001-51-1

>  <URL> (119)
http://selleckchem.com/products/torin-2.html

$$$$
BYL-719.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (120)
607

>  <Formula> (120)
C19H22F3N5O2S

>  <MolWeight> (120)
441.4704896

>  <Cat> (120)
S2814

>  <Name> (120)
Alpelisib (BYL719)

>  <Synonyms> (120)
N/A

>  <Target> (120)
PI3K

>  <Form> (120)
free base

>  <CAS> (120)
1217486-61-7

>  <URL> (120)
http://selleckchem.com/products/byl719.html

$$$$
CEP33779.cdx
csChFnd80/01152511372D

 33 37  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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 14  7  1  0  0  0  0
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M  END
>  <Mol_ID> (121)
609

>  <Formula> (121)
C24H26N6O2S

>  <MolWeight> (121)
462.56724

>  <Cat> (121)
S2806

>  <Name> (121)
CEP-33779

>  <Synonyms> (121)
N/A

>  <Target> (121)
JAK

>  <Form> (121)
free base

>  <CAS> (121)
1257704-57-6

>  <URL> (121)
http://selleckchem.com/products/cep33779.html

$$$$
CI994.cdx
csChFnd80/01152511372D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.4879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (122)
610

>  <Formula> (122)
C15H15N3O2

>  <MolWeight> (122)
269.2985

>  <Cat> (122)
S2818

>  <Name> (122)
Tacedinaline (CI994)

>  <Synonyms> (122)
PD-123654, GOE-5549, Acetyldinaline

>  <Target> (122)
HDAC

>  <Form> (122)
free base

>  <CAS> (122)
112522-64-2

>  <URL> (122)
http://selleckchem.com/products/ci994-tacedinaline.html

$$$$
Quercetin.cdx
csChFnd80/01152511372D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (123)
614

>  <Formula> (123)
C15H10O7

>  <MolWeight> (123)
302.2357

>  <Cat> (123)
S2391

>  <Name> (123)
Quercetin (NSC 9221)

>  <Synonyms> (123)
Sophoretin, C.I. 75720

>  <Target> (123)
Apoptosis related,Autophagy,Mitophagy,PI3K,PKC,Sirtuin,Src

>  <Form> (123)
Free Base

>  <CAS> (123)
117-39-5

>  <URL> (123)
http://selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Naringenin.cdx
csChFnd80/01152511372D

 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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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (124)
617

>  <Formula> (124)
C15H12O5

>  <MolWeight> (124)
272.25278

>  <Cat> (124)
S2394

>  <Name> (124)
Naringenin

>  <Synonyms> (124)
NSC 34875, S-Dihydrogenistein, NSC 11855, Salipurol

>  <Target> (124)
P450 (e.g. CYP17)

>  <Form> (124)
free base

>  <CAS> (124)
480-41-1

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

$$$$
Salidroside.cdx
csChFnd80/01152511372D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (125)
618

>  <Formula> (125)
C14H20O7

>  <MolWeight> (125)
300.3044

>  <Cat> (125)
S2396

>  <Name> (125)
Salidroside

>  <Synonyms> (125)
Rhodioloside

>  <Target> (125)
Mitophagy,mTOR,PREP

>  <Form> (125)
free base

>  <CAS> (125)
10338-51-9

>  <URL> (125)
http://selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
LDE225.cdx
csChFnd80/01152511372D

 35 38  0  0  0  0  0  0  0  0999 V2000
   11.1830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1757    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Erismodegib

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free base

>  <CAS> (126)
956697-53-3

>  <URL> (126)
http://selleckchem.com/products/LDE225(NVP-LDE225).html

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Daphnetin.cdx
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Daphnetin

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EGFR,PKA,PKC

>  <Form> (127)
free base

>  <CAS> (127)
486-35-1

>  <URL> (127)
http://selleckchem.com/products/Daphnetin.html

$$$$
LY2784544.cdx
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>  <Mol_ID> (128)
650

>  <Formula> (128)
C23H25ClFN7O

>  <MolWeight> (128)
469.9423032

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S2179

>  <Name> (128)
Gandotinib (LY2784544)

>  <Synonyms> (128)
N/A

>  <Target> (128)
JAK

>  <Form> (128)
free base

>  <CAS> (128)
1229236-86-5

>  <URL> (128)
http://selleckchem.com/products/LY2784544.html

$$$$
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Microtubule Associated

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free base

>  <CAS> (129)
917111-44-5

>  <URL> (129)
http://selleckchem.com/products/CYT997.html

$$$$
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M  END
>  <Mol_ID> (130)
668

>  <Formula> (130)
C22H19N7O

>  <MolWeight> (130)
397.43256

>  <Cat> (130)
S2207

>  <Name> (130)
PIK-293

>  <Synonyms> (130)
N/A

>  <Target> (130)
PI3K

>  <Form> (130)
free base

>  <CAS> (130)
900185-01-5

>  <URL> (130)
http://selleckchem.com/products/PIK-293.html

$$$$
AZ 960.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (131)
670

>  <Formula> (131)
C18H16F2N6

>  <MolWeight> (131)
354.3566464

>  <Cat> (131)
S2214

>  <Name> (131)
AZ 960

>  <Synonyms> (131)
N/A

>  <Target> (131)
Apoptosis related,JAK

>  <Form> (131)
free base

>  <CAS> (131)
905586-69-8

>  <URL> (131)
http://selleckchem.com/products/AZ-960.html

$$$$
DAPT.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (132)
671

>  <Formula> (132)
C23H26F2N2O4

>  <MolWeight> (132)
432.4603464

>  <Cat> (132)
S2215

>  <Name> (132)
DAPT (GSI-IX)

>  <Synonyms> (132)
LY-374973

>  <Target> (132)
Apoptosis related,Autophagy,Beta Amyloid,Secretase

>  <Form> (132)
free base

>  <CAS> (132)
208255-80-5

>  <URL> (132)
http://selleckchem.com/products/DAPT-GSI-IX.html

$$$$
PP442.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (133)
674

>  <Formula> (133)
C16H16N6O

>  <MolWeight> (133)
308.33784

>  <Cat> (133)
S2218

>  <Name> (133)
Torkinib (PP242)

>  <Synonyms> (133)
N/A

>  <Target> (133)
Apoptosis related,Autophagy,Mitophagy,mTOR

>  <Form> (133)
free base

>  <CAS> (133)
1092351-67-1

>  <URL> (133)
http://selleckchem.com/products/PP242.html

$$$$
CYT 387.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (134)
675

>  <Formula> (134)
C23H22N6O2

>  <MolWeight> (134)
414.45978

>  <Cat> (134)
S2219

>  <Name> (134)
Momelotinib (CYT387)

>  <Synonyms> (134)
LM-1149 , CYT11387

>  <Target> (134)
Apoptosis related,Autophagy,JAK

>  <Form> (134)
free base

>  <CAS> (134)
1056634-68-4

>  <URL> (134)
http://selleckchem.com/products/Cyt387.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/01152511372D

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    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (135)
677

>  <Formula> (135)
C22H18O11

>  <MolWeight> (135)
458.37172

>  <Cat> (135)
S2250

>  <Name> (135)
(-)-Epigallocatechin Gallate

>  <Synonyms> (135)
EGCG

>  <Target> (135)
DNA Methyltransferase,EGFR,Fatty Acid Synthase,HER2,Telomerase

>  <Form> (135)
free base

>  <CAS> (135)
989-51-5

>  <URL> (135)
http://selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
(+)-Usniacin.cdx
csChFnd80/01152511372D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
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  6 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  5  1  0  0  0  0
 13 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 14  1  0  0  0  0
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 22 24  2  0  0  0  0
  5 25  1  6  0  0  0
M  END
>  <Mol_ID> (136)
678

>  <Formula> (136)
C18H16O7

>  <MolWeight> (136)
344.31544

>  <Cat> (136)
S2252

>  <Name> (136)
(+)-Usniacin

>  <Synonyms> (136)
D-Usnic Acid

>  <Target> (136)
Others

>  <Form> (136)
free base

>  <CAS> (136)
7562-61-0

>  <URL> (136)
http://selleckchem.com/products/Usniacin-D-Usnic-acid.html

$$$$
Andrographolide.cdx
csChFnd80/01152511372D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0523    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0523    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2647    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4772    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4772    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  2 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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  3 26  1  1  0  0  0
M  END
>  <Mol_ID> (137)
683

>  <Formula> (137)
C20H30O5

>  <MolWeight> (137)
350.4492

>  <Cat> (137)
S2261

>  <Name> (137)
Andrographolide

>  <Synonyms> (137)
N/A

>  <Target> (137)
NF-¦ÊB

>  <Form> (137)
free base

>  <CAS> (137)
5508-58-7

>  <URL> (137)
http://selleckchem.com/products/Andrographolide.html

$$$$
Baicalin.cdx
csChFnd80/01152511372D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
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 11 12  2  0  0  0  0
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 14  9  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
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 20 21  1  0  0  0  0
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 24 19  1  0  0  0  0
 14 25  1  0  0  0  0
 18 26  2  0  0  0  0
  3 27  1  6  0  0  0
  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
  6 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (138)
690

>  <Formula> (138)
C21H18O11

>  <MolWeight> (138)
446.36102

>  <Cat> (138)
S2269

>  <Name> (138)
Baicalin (NSC-661431)

>  <Synonyms> (138)
N/A

>  <Target> (138)
GABA Receptor,PREP

>  <Form> (138)
free base

>  <CAS> (138)
21967-41-9

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

$$$$
Bengenin.cdx
csChFnd80/01152511372D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    8.4828    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    5.5951    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  2 15  1  6  0  0  0
  5 16  1  6  0  0  0
  1 17  1  1  0  0  0
  3 18  1  1  0  0  0
  4 19  1  1  0  0  0
 17 20  1  0  0  0  0
  8 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (139)
693

>  <Formula> (139)
C14H16O9

>  <MolWeight> (139)
328.27144

>  <Cat> (139)
S2270

>  <Name> (139)
Bergenin

>  <Synonyms> (139)
Cuscutin

>  <Target> (139)
Others

>  <Form> (139)
free base

>  <CAS> (139)
477-90-7

>  <URL> (139)
http://selleckchem.com/products/Bergenin-(Cuscutin).html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/01152511372D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (140)
694

>  <Formula> (140)
C20H18ClNO4

>  <MolWeight> (140)
371.81422

>  <Cat> (140)
S2271

>  <Name> (140)
Berberine chloride (NSC 646666)

>  <Synonyms> (140)
Natural Yellow 18 chloride

>  <Target> (140)
Anti-infection,Apoptosis related,Autophagy,Bcl-2,Caspase,IAP,JNK,p38 MAPK,P450 (e.g. CYP17),PARP,ROS,Topoisomerase

>  <Form> (140)
chloride

>  <CAS> (140)
633-65-8

>  <URL> (140)
http://selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Chlorogenic acid.cdx
csChFnd80/01152511372D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    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
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (141)
697

>  <Formula> (141)
C16H18O9

>  <MolWeight> (141)
354.30872

>  <Cat> (141)
S2280

>  <Name> (141)
Chlorogenic Acid

>  <Synonyms> (141)
NSC 407296, Heriguard

>  <Target> (141)
Others

>  <Form> (141)
free base

>  <CAS> (141)
327-97-9

>  <URL> (141)
http://selleckchem.com/products/Chlorogenic-acid.html

$$$$
Cryptotanshinone.cdx
csChFnd80/01152511372D

 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> (142)
700

>  <Formula> (142)
C19H20O3

>  <MolWeight> (142)
296.3603

>  <Cat> (142)
S2285

>  <Name> (142)
Cryptotanshinone

>  <Synonyms> (142)
Tanshinone C

>  <Target> (142)
Apoptosis related,Autophagy,STAT

>  <Form> (142)
free base

>  <CAS> (142)
35825-57-1

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

$$$$
dihydroartemisinin.cdx
csChFnd80/01152511372D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    3.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.8951    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    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  6 15  1  1  0  0  0
  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
  3 19  1  1  0  0  0
  7 20  1  6  0  0  0
 10 21  1  6  0  0  0
  4 22  1  1  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (143)
704

>  <Formula> (143)
C15H24O5

>  <MolWeight> (143)
284.34806

>  <Cat> (143)
S2290

>  <Name> (143)
Dihydroartemisinin (DHA)

>  <Synonyms> (143)
Dihydroqinghaosu, ¦Â-Dihydroartemisinin, Artenimol

>  <Target> (143)
Apoptosis related,Autophagy,NF-¦ÊB

>  <Form> (143)
free base

>  <CAS> (143)
71939-50-9

>  <URL> (143)
http://selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
DL-Carnitine hydrochloride.cdx
csChFnd80/01152511372D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.9313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  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
M  END
>  <Mol_ID> (144)
705

>  <Formula> (144)
C7H16ClNO3

>  <MolWeight> (144)
197.65984

>  <Cat> (144)
S2293

>  <Name> (144)
DL-Carnitine HCl

>  <Synonyms> (144)
N/A

>  <Target> (144)
Others

>  <Form> (144)
Hydrochloride

>  <CAS> (144)
461-05-2

>  <URL> (144)
http://selleckchem.com/products/DL-Carnitine-hydrochloride.html

$$$$
Emodin.cdx
csChFnd80/01152511372D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (145)
706

>  <Formula> (145)
C15H10O5

>  <MolWeight> (145)
270.2369

>  <Cat> (145)
S2295

>  <Name> (145)
Emodin

>  <Synonyms> (145)
N/A

>  <Target> (145)
Dehydrogenase

>  <Form> (145)
free base

>  <CAS> (145)
518-82-1

>  <URL> (145)
http://selleckchem.com/products/Emodin.html

$$$$
Hesperetin.cdx
csChFnd80/01152511372D

 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
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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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    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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 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> (146)
717

>  <Formula> (146)
C16H14O6

>  <MolWeight> (146)
302.27876

>  <Cat> (146)
S2308

>  <Name> (146)
Hesperetin

>  <Synonyms> (146)
N/A

>  <Target> (146)
Histamine Receptor,TGF-beta/Smad

>  <Form> (146)
free base

>  <CAS> (146)
520-33-2

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

$$$$
Hesperidin.cdx
csChFnd80/01152511372D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   12.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  1  0  0  0
 17 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
 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
  3 29  1  1  0  0  0
 15 30  1  1  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 28  1  0  0  0  0
 16 36  1  6  0  0  0
 14 37  1  6  0  0  0
  4 38  1  6  0  0  0
 27 39  2  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (147)
718

>  <Formula> (147)
C28H34O15

>  <MolWeight> (147)
610.56056

>  <Cat> (147)
S2309

>  <Name> (147)
Hesperidin

>  <Synonyms> (147)
Cirantin

>  <Target> (147)
Others

>  <Form> (147)
free base

>  <CAS> (147)
520-26-3

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

$$$$
Honokiol.cdx
csChFnd80/01152511372D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (148)
719

>  <Formula> (148)
C18H18O2

>  <MolWeight> (148)
266.33432

>  <Cat> (148)
S2310

>  <Name> (148)
Honokiol (NSC 293100)

>  <Synonyms> (148)
N/A

>  <Target> (148)
Akt,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,HCV,MEK

>  <Form> (148)
free base

>  <CAS> (148)
35354-74-6

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

$$$$
Indole-3-carbinol.cdx
csChFnd80/01152511372D

 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
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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> (149)
722

>  <Formula> (149)
C9H9NO

>  <MolWeight> (149)
147.17386

>  <Cat> (149)
S2313

>  <Name> (149)
Indole-3-carbinol

>  <Synonyms> (149)
N/A

>  <Target> (149)
NF-¦ÊB

>  <Form> (149)
free base

>  <CAS> (149)
700-06-1

>  <URL> (149)
http://selleckchem.com/products/Indole-3-carbinol.html

$$$$
Luteolin.cdx
csChFnd80/01152511372D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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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    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  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
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (150)
727

>  <Formula> (150)
C15H10O6

>  <MolWeight> (150)
286.2363

>  <Cat> (150)
S2320

>  <Name> (150)
Luteolin

>  <Synonyms> (150)
Luteoline, Luteolol, Digitoflavone

>  <Target> (150)
ADC Cytotoxin,PDE

>  <Form> (150)
free base

>  <CAS> (150)
491-70-3

>  <URL> (150)
https://www.selleckchem.com/products/luteolin.html

$$$$
Myricetin.cdx
csChFnd80/01152511372D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (151)
731

>  <Formula> (151)
C15H10O8

>  <MolWeight> (151)
318.2351

>  <Cat> (151)
S2326

>  <Name> (151)
Myricetin

>  <Synonyms> (151)
Cannabiscetin

>  <Target> (151)
MEK

>  <Form> (151)
free base

>  <CAS> (151)
529-44-2

>  <URL> (151)
http://selleckchem.com/products/Myricetin(Cannabiscetin).html

$$$$
Myricitrin.cdx
csChFnd80/01152511372D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
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 17 23  1  0  0  0  0
 24 14  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (152)
732

>  <Formula> (152)
C21H20O12

>  <MolWeight> (152)
464.3763

>  <Cat> (152)
S2327

>  <Name> (152)
Myricitrin

>  <Synonyms> (152)
Myricitrine

>  <Target> (152)
PKC

>  <Form> (152)
free base

>  <CAS> (152)
17912-87-7

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

$$$$
Naringin.cdx
csChFnd80/01152511372D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5258    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  0  0  0
 28 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
 23 35  1  1  0  0  0
 32 36  1  1  0  0  0
 31 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 24 40  1  6  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (153)
734

>  <Formula> (153)
C27H32O14

>  <MolWeight> (153)
580.53458

>  <Cat> (153)
S2329

>  <Name> (153)
Naringin

>  <Synonyms> (153)
Naringoside

>  <Target> (153)
P450 (e.g. CYP17)

>  <Form> (153)
free base

>  <CAS> (153)
10236-47-2

>  <URL> (153)
http://selleckchem.com/products/Naringin(Naringoside).html

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/01152511372D

 43 46  0  0  0  0  0  0  0  0999 V2000
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6030    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19  2  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 23 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 20 32  1  1  0  0  0
 22 33  1  1  0  0  0
 28 34  1  1  0  0  0
 30 35  1  1  0  0  0
 21 36  1  6  0  0  0
 29 37  1  6  0  0  0
 32 38  1  0  0  0  0
  6 39  1  0  0  0  0
  9 40  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (154)
735

>  <Formula> (154)
C28H36O15

>  <MolWeight> (154)
612.57644

>  <Cat> (154)
S2331

>  <Name> (154)
Neohesperidin Dihydrochalcone (Nhdc)

>  <Synonyms> (154)
NCI-c60764

>  <Target> (154)
Others

>  <Form> (154)
free base

>  <CAS> (154)
20702-77-6

>  <URL> (154)
http://selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

$$$$
Nobiletin.cdx
csChFnd80/01152511372D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (155)
736

>  <Formula> (155)
C21H22O8

>  <MolWeight> (155)
402.39458

>  <Cat> (155)
S2333

>  <Name> (155)
Nobiletin (NSC 76751)

>  <Synonyms> (155)
Hexamethoxyflavone

>  <Target> (155)
MMP

>  <Form> (155)
free base

>  <CAS> (155)
478-01-3

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

$$$$
Oridonin.cdx
csChFnd80/01152511372D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1677    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (156)
738

>  <Formula> (156)
C20H28O6

>  <MolWeight> (156)
364.43272

>  <Cat> (156)
S2335

>  <Name> (156)
Oridonin (NSC-250682)

>  <Synonyms> (156)
Isodonol, Rubescenin

>  <Target> (156)
Akt,Bacterial

>  <Form> (156)
free base

>  <CAS> (156)
28957-04-2

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

$$$$
Oxymatrine.cdx
csChFnd80/01152511372D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (157)
741

>  <Formula> (157)
C15H24N2O2

>  <MolWeight> (157)
264.36326

>  <Cat> (157)
S2338

>  <Name> (157)
Oxymatrine

>  <Synonyms> (157)
Matrine N-oxide

>  <Target> (157)
Immunology & Inflammation related

>  <Form> (157)
free base

>  <CAS> (157)
16837-52-8

>  <URL> (157)
http://selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Parthenolide.cdx
csChFnd80/01152511372D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (158)
743

>  <Formula> (158)
C15H20O3

>  <MolWeight> (158)
248.3175

>  <Cat> (158)
S2341

>  <Name> (158)
(-)-Parthenolide

>  <Synonyms> (158)
N/A

>  <Target> (158)
HDAC,MDM2/MDMX,NF-¦ÊB,p53

>  <Form> (158)
free base

>  <CAS> (158)
20554-84-1

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

$$$$
Quercetin dihydrate.cdx
csChFnd80/01152511372D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (159)
748

>  <Formula> (159)
C15H14O9

>  <MolWeight> (159)
338.26626

>  <Cat> (159)
S2347

>  <Name> (159)
Quercetin Dihydrate

>  <Synonyms> (159)
Sophoretin

>  <Target> (159)
PI3K,Sirtuin

>  <Form> (159)
Dihydrate

>  <CAS> (159)
6151-25-3

>  <URL> (159)
http://selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Dihydromyricetin.cdx
csChFnd80/01152511372D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (160)
753

>  <Formula> (160)
C15H12O8

>  <MolWeight> (160)
320.25098

>  <Cat> (160)
S2399

>  <Name> (160)
Dihydromyricetin

>  <Synonyms> (160)
Ampeloptin

>  <Target> (160)
GABA Receptor,ROS

>  <Form> (160)
free base

>  <CAS> (160)
27200-12-0

>  <URL> (160)
http://selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Sophocarpine.cdx
csChFnd80/01152511372D

 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> (161)
756

>  <Formula> (161)
C15H22N2O

>  <MolWeight> (161)
246.34798

>  <Cat> (161)
S2405

>  <Name> (161)
Sophocarpine

>  <Synonyms> (161)
N/A

>  <Target> (161)
Potassium Channel

>  <Form> (161)
free base

>  <CAS> (161)
6483-15-4

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

$$$$
Curcumol.cdx
csChFnd80/01152511372D

 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> (162)
758

>  <Formula> (162)
C15H24O2

>  <MolWeight> (162)
236.34986

>  <Cat> (162)
S2407

>  <Name> (162)
Curcumol

>  <Synonyms> (162)
N/A

>  <Target> (162)
JAK

>  <Form> (162)
free base

>  <CAS> (162)
4871-97-0

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

$$$$
S3942 Cardamonin.cdx
csChFnd80/01152511372D

 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> (163)
767

>  <Formula> (163)
C16H14O4

>  <MolWeight> (163)
270.27996

>  <Cat> (163)
S3942

>  <Name> (163)
Cardamonin

>  <Synonyms> (163)
Alpinetin chalcone

>  <Target> (163)
TRP Channel

>  <Form> (163)
free base

>  <CAS> (163)
18956-16-6

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

$$$$
Imatinib.cdx
csChFnd80/01152511372D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (164)
774

>  <Formula> (164)
C29H31N7O

>  <MolWeight> (164)
493.60274

>  <Cat> (164)
S2475

>  <Name> (164)
Imatinib (STI571)

>  <Synonyms> (164)
STI571,Gleevec, Glivec, CGP057148B

>  <Target> (164)
Autophagy,Bcr-Abl,c-Kit,PDGFR

>  <Form> (164)
free base

>  <CAS> (164)
152459-95-5

>  <URL> (164)
http://selleckchem.com/products/Imatinib(STI571).html

$$$$
LY 411575.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (165)
778

>  <Formula> (165)
C26H23F2N3O4

>  <MolWeight> (165)
479.4753264

>  <Cat> (165)
S2714

>  <Name> (165)
LY411575

>  <Synonyms> (165)
N/A

>  <Target> (165)
Apoptosis related,Notch,Secretase

>  <Form> (165)
free base

>  <CAS> (165)
209984-57-6

>  <URL> (165)
http://selleckchem.com/products/ly-411575.html

$$$$
TG1012009.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (166)
781

>  <Formula> (166)
C26H35N7O2S

>  <MolWeight> (166)
509.6668

>  <Cat> (166)
S2692

>  <Name> (166)
TG101209

>  <Synonyms> (166)
N/A

>  <Target> (166)
c-RET,FLT3,JAK

>  <Form> (166)
free base

>  <CAS> (166)
936091-14-4

>  <URL> (166)
http://selleckchem.com/products/tg101209.html

$$$$
Manidipine HCl.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (167)
784

>  <Formula> (167)
C35H40Cl2N4O6

>  <MolWeight> (167)
683.6213

>  <Cat> (167)
S2482

>  <Name> (167)
Manidipine 2HCl

>  <Synonyms> (167)
CV-4093

>  <Target> (167)
Calcium Channel

>  <Form> (167)
Dihydrochloride

>  <CAS> (167)
89226-75-5

>  <URL> (167)
http://selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

$$$$
GSK2126458.cdx
csChFnd80/01152511372D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (168)
796

>  <Formula> (168)
C25H17F2N5O3S

>  <MolWeight> (168)
505.4959864

>  <Cat> (168)
S2658

>  <Name> (168)
Omipalisib (GSK2126458)

>  <Synonyms> (168)
GSK458

>  <Target> (168)
Autophagy,mTOR,PI3K

>  <Form> (168)
free base

>  <CAS> (168)
1086062-66-9

>  <URL> (168)
http://selleckchem.com/products/gsk2126458.html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/01152511372D

 33 34  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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 11 13  2  0  0  0  0
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 15 18  1  0  0  0  0
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 23 19  1  0  0  0  0
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 26 27  2  0  0  0  0
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 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (169)
800

>  <Formula> (169)
C22H23N3O7S

>  <MolWeight> (169)
473.49892

>  <Cat> (169)
S2505

>  <Name> (169)
Rosiglitazone (BRL-49653) maleate

>  <Synonyms> (169)
BRL-49653C

>  <Target> (169)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (169)
Maleate

>  <CAS> (169)
155141-29-0

>  <URL> (169)
http://selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
L-Ascorbyl 6-palmitate.cdx
csChFnd80/01152511372D

 30 30  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  2  0  0  0  0
  9 29  1  6  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (170)
815

>  <Formula> (170)
C22H38O7

>  <MolWeight> (170)
414.53292

>  <Cat> (170)
S2532

>  <Name> (170)
L-Ascorbyl 6-palmitate

>  <Synonyms> (170)
N/A

>  <Form> (170)
free base

>  <CAS> (170)
137-66-6

>  <URL> (170)
http://selleckchem.com/products/L-Ascorbyl-6-palmitate.html

$$$$
Miconazole.cdx
csChFnd80/01152511372D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6902    5.1169    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
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 14 20  1  0  0  0  0
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M  END
>  <Mol_ID> (171)
819

>  <Formula> (171)
C18H14Cl4N2O

>  <MolWeight> (171)
416.12856

>  <Cat> (171)
S2536

>  <Name> (171)
Miconazole

>  <Synonyms> (171)
Monistat,R18134

>  <Target> (171)
Fungal

>  <Form> (171)
Free Base

>  <CAS> (171)
22916-47-8

>  <URL> (171)
http://selleckchem.com/products/Miconazole-Monistat.html

$$$$
CP-690550 citrate.cdx
csChFnd80/01152511372D

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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1486    3.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  6  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (172)
824

>  <Formula> (172)
C22H28N6O8

>  <MolWeight> (172)
504.49312

>  <Cat> (172)
S5001

>  <Name> (172)
Tofacitinib (CP-690550) Citrate

>  <Synonyms> (172)
Tasocitinib Citrate,CP-690550

>  <Target> (172)
Anti-infection,JAK

>  <Form> (172)
Citrate

>  <CAS> (172)
540737-29-9

>  <URL> (172)
http://selleckchem.com/products/CP-690550.html

$$$$
CAL-1011.cdx
csChFnd80/01152511372D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.9085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    5.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2704    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    5.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 10 12  2  0  0  0  0
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M  END
>  <Mol_ID> (173)
826

>  <Formula> (173)
C22H18FN7O

>  <MolWeight> (173)
415.4230232

>  <Cat> (173)
S2226

>  <Name> (173)
Idelalisib

>  <Synonyms> (173)
CAL-101, GS-1101

>  <Target> (173)
Autophagy,PI3K

>  <Form> (173)
free base

>  <CAS> (173)
870281-82-6

>  <URL> (173)
http://selleckchem.com/products/CAL-101.html

$$$$
PIK-294.cdx
csChFnd80/01152511372D

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  6 10  1  0  0  0  0
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M  END
>  <Mol_ID> (174)
828

>  <Formula> (174)
C28H23N7O2

>  <MolWeight> (174)
489.52792

>  <Cat> (174)
S2227

>  <Name> (174)
PIK-294

>  <Synonyms> (174)
N/A

>  <Target> (174)
PI3K

>  <Form> (174)
free base

>  <CAS> (174)
900185-02-6

>  <URL> (174)
http://selleckchem.com/products/PIK-294.html

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/01152511372D

 29 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (175)
830

>  <Formula> (175)
C20H16ClN5O3

>  <MolWeight> (175)
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>  <Cat> (175)
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>  <Name> (175)
Telatinib

>  <Synonyms> (175)
BAY 57-9352

>  <Target> (175)
c-Kit,PDGFR,VEGFR

>  <Form> (175)
free base

>  <CAS> (175)
332012-40-5

>  <URL> (175)
http://selleckchem.com/products/Telatinib-BAY-57-9352.html

$$$$
Neohesperidin.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (176)
831

>  <Formula> (176)
C28H34O15

>  <MolWeight> (176)
610.56056

>  <Cat> (176)
S2332

>  <Name> (176)
Neohesperidin

>  <Synonyms> (176)
NSC 31048

>  <Target> (176)
ROS

>  <Form> (176)
free base

>  <CAS> (176)
13241-33-3

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

$$$$
OSI-027.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (177)
839

>  <Formula> (177)
C21H22N6O3

>  <MolWeight> (177)
406.43778

>  <Cat> (177)
S2624

>  <Name> (177)
OSI-027

>  <Synonyms> (177)
ASP4786, CERC 006, AEVI-006

>  <Target> (177)
Autophagy,mTOR

>  <Form> (177)
free base

>  <CAS> (177)
936890-98-1

>  <URL> (177)
http://selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (178)
840

>  <Formula> (178)
C17H17N7

>  <MolWeight> (178)
319.36378

>  <Cat> (178)
S2622

>  <Name> (178)
PP121

>  <Synonyms> (178)
N/A

>  <Target> (178)
Bcr-Abl,DNA-PK,mTOR,PDGFR,Src,VEGFR

>  <Form> (178)
free base

>  <CAS> (178)
1092788-83-4

>  <URL> (178)
http://selleckchem.com/products/PP121.html

$$$$
Rosiglitazone.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (179)
848

>  <Formula> (179)
C18H19N3O3S

>  <MolWeight> (179)
357.42676

>  <Cat> (179)
S2556

>  <Name> (179)
Rosiglitazone (BRL 49653)

>  <Synonyms> (179)
BRL 49653

>  <Target> (179)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (179)
Free Base

>  <CAS> (179)
122320-73-4

>  <URL> (179)
http://selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
BKM-120.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (180)
849

>  <Formula> (180)
C18H21F3N6O2

>  <MolWeight> (180)
410.3935496

>  <Cat> (180)
S2247

>  <Name> (180)
Buparlisib (BKM120)

>  <Synonyms> (180)
NVP-BKM120

>  <Target> (180)
Apoptosis related,PI3K

>  <Form> (180)
free base

>  <CAS> (180)
944396-07-0

>  <URL> (180)
http://selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/01152511372D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (181)
850

>  <Formula> (181)
C19H12ClN3O2

>  <MolWeight> (181)
349.77048

>  <Cat> (181)
S2248

>  <Name> (181)
Silmitasertib (CX-4945)

>  <Synonyms> (181)
N/A

>  <Target> (181)
Apoptosis related,Autophagy,Casein Kinase

>  <Form> (181)
free base

>  <CAS> (181)
1009820-21-6

>  <URL> (181)
http://selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
LY2157299.cdx
csChFnd80/01152511372D

 28 32  0  0  0  0  0  0  0  0999 V2000
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (182)
852

>  <Formula> (182)
C22H19N5O

>  <MolWeight> (182)
369.41916

>  <Cat> (182)
S2230

>  <Name> (182)
Galunisertib (LY2157299)

>  <Synonyms> (182)
N/A

>  <Target> (182)
TGF-beta/Smad

>  <Form> (182)
free base

>  <CAS> (182)
700874-72-2

>  <URL> (182)
http://selleckchem.com/products/ly2157299.html

$$$$
CCT128930.cdx
csChFnd80/01152511372D

 24 27  0  0  0  0  0  0  0  0999 V2000
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Akt,Apoptosis related,Autophagy

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free base

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885499-61-6

>  <URL> (183)
http://selleckchem.com/products/cct128930.html

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N/A

>  <Target> (184)
PI3K

>  <Form> (184)
free base

>  <CAS> (184)
1166227-08-2

>  <URL> (184)
http://selleckchem.com/products/a66.html

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Akt,CDK,PKA

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free base

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552325-73-2

>  <URL> (185)
http://selleckchem.com/products/a-674563.html

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free base

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471905-41-6

>  <URL> (189)
http://selleckchem.com/products/mk-0752.html

$$$$
R547.cdx
csChFnd80/01152511372D

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R547

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CDK

>  <Form> (190)
free base

>  <CAS> (190)
741713-40-6

>  <URL> (190)
http://selleckchem.com/products/r547.html

$$$$
WAY-600.cdx
csChFnd80/01152511372D

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mTOR

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free base

>  <CAS> (191)
1062159-35-6

>  <URL> (191)
http://selleckchem.com/products/way-600.html

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 22 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
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 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (192)
877

>  <Formula> (192)
C27H33N7O4

>  <MolWeight> (192)
519.59542

>  <Cat> (192)
S2661

>  <Name> (192)
WYE-125132 (WYE-132)

>  <Synonyms> (192)
N/A

>  <Target> (192)
mTOR

>  <Form> (192)
free base

>  <CAS> (192)
1144068-46-1

>  <URL> (192)
http://selleckchem.com/products/wye-125132.html

$$$$
TWS119.cdx
csChFnd80/01152511372D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2976    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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  4  8  1  0  0  0  0
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 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 14  1  0  0  0  0
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M  END
>  <Mol_ID> (193)
883

>  <Formula> (193)
C18H14N4O2

>  <MolWeight> (193)
318.32936

>  <Cat> (193)
S1590

>  <Name> (193)
TWS119

>  <Synonyms> (193)
N/A

>  <Target> (193)
Autophagy,GSK-3

>  <Form> (193)
free base

>  <CAS> (193)
601514-19-6

>  <URL> (193)
http://selleckchem.com/products/TWS119.html

$$$$
937174-76-0.cdx
csChFnd80/01152511372D

 31 34  0  0  0  0  0  0  0  0999 V2000
    5.7039    4.1951    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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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  3 16  1  0  0  0  0
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 18 19  1  0  0  0  0
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 23 18  1  0  0  0  0
 18 17  1  1  0  0  0
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 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
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M  END
>  <Mol_ID> (194)
885

>  <Formula> (194)
C21H27N7O3

>  <MolWeight> (194)
425.48418

>  <Cat> (194)
S1113

>  <Name> (194)
GSK690693

>  <Synonyms> (194)
N/A

>  <Target> (194)
Akt,AMPK,Autophagy,DAPK,PKA,PKC,STING,ULK

>  <Form> (194)
free base

>  <CAS> (194)
937174-76-0

>  <URL> (194)
http://selleckchem.com/products/GSK690693.html

$$$$
Curcumin.cdx
csChFnd80/01152511372D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 17 20  2  0  0  0  0
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M  END
>  <Mol_ID> (195)
888

>  <Formula> (195)
C21H20O6

>  <MolWeight> (195)
368.3799

>  <Cat> (195)
S1848

>  <Name> (195)
Curcumin

>  <Synonyms> (195)
Diferuloylmethane, Natural Yellow 3, Turmeric yellow

>  <Target> (195)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HCV,HDAC,Histone Acetyltransferase,HIV,Influenza Virus,NF-¦ÊB,Nrf2

>  <Form> (195)
free base

>  <CAS> (195)
458-37-7

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

$$$$
Dimethyl Fumarate.cdx
csChFnd80/01152511372D

 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
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M  END
>  <Mol_ID> (196)
892

>  <Formula> (196)
C6H8O4

>  <MolWeight> (196)
144.12532

>  <Cat> (196)
S2586

>  <Name> (196)
Dimethyl Fumarate

>  <Synonyms> (196)
DMF,Tecfidera,BG-12

>  <Target> (196)
Nrf2

>  <Form> (196)
free base

>  <CAS> (196)
624-49-7

>  <URL> (196)
http://selleckchem.com/products/dimethyl-Fumarate.html

$$$$
ICG001.cdx
csChFnd80/01152511372D

 42 47  0  0  0  0  0  0  0  0999 V2000
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    6.0453    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 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
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 12 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 13  1  0  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 19 23  2  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  1  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
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 38  1  0  0  0  0
M  END
>  <Mol_ID> (197)
895

>  <Formula> (197)
C33H32N4O4

>  <MolWeight> (197)
548.63158

>  <Cat> (197)
S2662

>  <Name> (197)
Foscenvivint (ICG-001)

>  <Synonyms> (197)
N/A

>  <Target> (197)
Apoptosis related,Epigenetic Reader Domain,Wnt/beta-catenin

>  <Form> (197)
free base

>  <CAS> (197)
780757-88-2 (relative stereochemistry); 847591-62-2 (absolute stereochemistry)

>  <URL> (197)
http://selleckchem.com/products/icg-001.html

$$$$
Geldanamycin.cdx
csChFnd80/01152511372D

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    2.4165    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    5.2118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9035    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    5.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.2703    3.8118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6289    3.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    6.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7011    3.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    7.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5162    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
  5  6  1  0  0  0  0
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  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  2  0  0  0  0
  4 10  1  0  0  0  0
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 13  5  1  0  0  0  0
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 15 18  1  0  0  0  0
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 21 16  1  0  0  0  0
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 25  4  1  0  0  0  0
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 11 30  2  0  0  0  0
 17 31  1  6  0  0  0
 14 32  1  0  0  0  0
 24 33  1  0  0  0  0
 23 34  1  6  0  0  0
 22 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 31 39  1  0  0  0  0
 35 40  1  0  0  0  0
M  END
>  <Mol_ID> (198)
902

>  <Formula> (198)
C29H40N2O9

>  <MolWeight> (198)
560.6359

>  <Cat> (198)
S2713

>  <Name> (198)
Geldanamycin (NSC 122750)

>  <Synonyms> (198)
NSC 122750

>  <Target> (198)
Antineoplastic and Immunosuppressive Antibiotics,Antiviral,Autophagy,HSP (HSP90)

>  <Form> (198)
free base

>  <CAS> (198)
30562-34-6

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

$$$$
YO 01027.cdx
csChFnd80/01152511372D

 34 37  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
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.8825    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6115    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (199)
908

>  <Formula> (199)
C26H23F2N3O3

>  <MolWeight> (199)
463.4759264

>  <Cat> (199)
S2711

>  <Name> (199)
Dibenzazepine (YO-01027)

>  <Synonyms> (199)
DBZ

>  <Target> (199)
Notch,Secretase

>  <Form> (199)
free base

>  <CAS> (199)
209984-56-5

>  <URL> (199)
http://selleckchem.com/products/yo-01027.html

$$$$
TG101348.cdx
csChFnd80/01152511372D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    2.4291    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    8.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    7.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    6.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9355    2.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307    0.1893    0.0000 O   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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  8  9  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  4 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
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 29 23  1  0  0  0  0
 28 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
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (200)
912

>  <Formula> (200)
C27H36N6O3S

>  <MolWeight> (200)
524.67814

>  <Cat> (200)
S2736

>  <Name> (200)
Fedratinib (TG101348)

>  <Synonyms> (200)
SAR302503

>  <Target> (200)
Apoptosis related,c-RET,FLT3,JAK

>  <Form> (200)
free base

>  <CAS> (200)
936091-26-8

>  <URL> (200)
http://selleckchem.com/products/Fedratinib-SAR302503-TG101348.html

$$$$
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csChFnd80/01152511372D

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>  <Mol_ID> (201)
914

>  <Formula> (201)
C15H19N7O3S

>  <MolWeight> (201)
377.42146

>  <Cat> (201)
S2699

>  <Name> (201)
CH5132799

>  <Synonyms> (201)
MEN1611, PA799

>  <Target> (201)
PI3K

>  <Form> (201)
free base

>  <CAS> (201)
1007207-67-1

>  <URL> (201)
http://selleckchem.com/products/ch5132799.html

$$$$
GDC 0980.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (202)
915

>  <Formula> (202)
C23H30N8O3S

>  <MolWeight> (202)
498.6011

>  <Cat> (202)
S2696

>  <Name> (202)
Apitolisib (GDC-0980)

>  <Synonyms> (202)
RG7422, GNE 390

>  <Target> (202)
Apoptosis related,Autophagy,mTOR,PI3K

>  <Form> (202)
free base

>  <CAS> (202)
1032754-93-0

>  <URL> (202)
http://selleckchem.com/products/GDC-0980-RG7422.html

$$$$
SB415286.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (203)
926

>  <Formula> (203)
C16H10ClN3O5

>  <MolWeight> (203)
359.7207

>  <Cat> (203)
S2729

>  <Name> (203)
SB415286

>  <Synonyms> (203)
N/A

>  <Target> (203)
Apoptosis related,GSK-3

>  <Form> (203)
free base

>  <CAS> (203)
264218-23-7

>  <URL> (203)
http://selleckchem.com/products/sb-415286.html

$$$$
INK 128.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (204)
927

>  <Formula> (204)
C15H15N7O

>  <MolWeight> (204)
309.3259

>  <Cat> (204)
S2811

>  <Name> (204)
Sapanisertib (MLN0128)

>  <Synonyms> (204)
INK 128,TAK-228

>  <Target> (204)
mTOR

>  <Form> (204)
free base

>  <CAS> (204)
1224844-38-5

>  <URL> (204)
http://selleckchem.com/products/ink128.html

$$$$
Erdosteine.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (205)
932

>  <Formula> (205)
C8H11NO4S2

>  <MolWeight> (205)
249.30724

>  <Cat> (205)
S1825

>  <Name> (205)
Erdosteine

>  <Synonyms> (205)
KW-9144,RV 144

>  <Target> (205)
NF-¦ÊB

>  <Form> (205)
free base

>  <CAS> (205)
84611-23-4

>  <URL> (205)
http://selleckchem.com/products/erdosteine.html

$$$$
PF-04691502.cdx
csChFnd80/01152511372D

 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
    1.2082    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    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
    2.4291    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    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  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
 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
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22  7  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (206)
939

>  <Formula> (206)
C22H27N5O4

>  <MolWeight> (206)
425.48088

>  <Cat> (206)
S2743

>  <Name> (206)
PF-04691502

>  <Synonyms> (206)
PF4691502

>  <Target> (206)
Akt,Apoptosis related,mTOR,PI3K

>  <Form> (206)
free base

>  <CAS> (206)
1013101-36-4

>  <URL> (206)
http://selleckchem.com/products/pf-04691502.html

$$$$
Lacidipine.cdx
csChFnd80/01152511372D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2977    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (207)
947

>  <Formula> (207)
C26H33NO6

>  <MolWeight> (207)
455.54332

>  <Cat> (207)
S1994

>  <Name> (207)
Lacidipine

>  <Synonyms> (207)
GX-1048, GR-43659X, SN-305

>  <Target> (207)
Calcium Channel

>  <Form> (207)
free base

>  <CAS> (207)
103890-78-4

>  <URL> (207)
http://selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/01152511372D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  2  7  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (208)
951

>  <Formula> (208)
C8H12ClNO3

>  <MolWeight> (208)
205.63878

>  <Cat> (208)
S3113

>  <Name> (208)
Pyridoxine HCl

>  <Synonyms> (208)
Vitamin B6,Pyridoxol hydrochloride

>  <Target> (208)
Vitamin

>  <Form> (208)
Hydrochloride

>  <CAS> (208)
58-56-0

>  <URL> (208)
http://selleckchem.com/products/pyridoxine-hydrochloride.html

$$$$
Lonidamine.cdx
csChFnd80/01152511372D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    5.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    7.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    3.8786    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6556    7.1180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (209)
970

>  <Formula> (209)
C15H10Cl2N2O2

>  <MolWeight> (209)
321.1581

>  <Cat> (209)
S2610

>  <Name> (209)
Lonidamine (AF-1890)

>  <Synonyms> (209)
Diclondazolic Acid, DICA

>  <Target> (209)
Carbohydrate Metabolism,Others

>  <Form> (209)
free base

>  <CAS> (209)
50264-69-2

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

$$$$
Idebenone.cdx
csChFnd80/01152511372D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    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    4.9073    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
   10.9204    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (210)
986

>  <Formula> (210)
C19H30O5

>  <MolWeight> (210)
338.4385

>  <Cat> (210)
S2605

>  <Name> (210)
Idebenone

>  <Synonyms> (210)
CV-2619

>  <Target> (210)
ROS

>  <Form> (210)
free base

>  <CAS> (210)
58186-27-9

>  <URL> (210)
http://selleckchem.com/products/idebenone.html

$$$$
LY2811376.cdx
csChFnd80/01152511372D

 22 24  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 15 11  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (211)
1001

>  <Formula> (211)
C15H14F2N4S

>  <MolWeight> (211)
320.3602664

>  <Cat> (211)
S1528

>  <Name> (211)
LY2811376

>  <Synonyms> (211)
N/A

>  <Target> (211)
BACE,Beta Amyloid

>  <Form> (211)
free base

>  <CAS> (211)
1194044-20-6

>  <URL> (211)
http://selleckchem.com/products/LY2811376.html

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/01152511372D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (212)
1009

>  <Formula> (212)
C14H22N2O

>  <MolWeight> (212)
234.33728

>  <Cat> (212)
S1357

>  <Name> (212)
Lidocaine

>  <Synonyms> (212)
Alphacaine

>  <Target> (212)
Histamine Receptor

>  <Form> (212)
Free Base

>  <CAS> (212)
137-58-6

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

$$$$
Sodium salicylate.cdx
csChFnd80/01152511372D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (213)
1015

>  <Formula> (213)
C7H6NaO3

>  <MolWeight> (213)
161.11051

>  <Cat> (213)
S3137

>  <Name> (213)
Sodium salicylate

>  <Synonyms> (213)
2-Hydroxybenzoic acid Sodium salt,Salicylic acid Sodium salt

>  <Target> (213)
NF-¦ÊB

>  <Form> (213)
sodium salt

>  <CAS> (213)
54-21-7

>  <URL> (213)
http://selleckchem.com/products/sodium-salicylate.html

$$$$
TPCA-1.cdx
csChFnd80/01152511372D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    2.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    6.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    4.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.6856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
  4  9  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (214)
1018

>  <Formula> (214)
C12H10FN3O2S

>  <MolWeight> (214)
279.2901032

>  <Cat> (214)
S2824

>  <Name> (214)
TPCA-1

>  <Synonyms> (214)
GW683965

>  <Target> (214)
Apoptosis related,I¦ÊB/IKK,NF-¦ÊB,STAT

>  <Form> (214)
free base

>  <CAS> (214)
507475-17-4

>  <URL> (214)
http://selleckchem.com/products/tpca-1.html

$$$$
Articaine hydrochloride.cdx
csChFnd80/01152511372D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.5536    3.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    6.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.8030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8447    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8043    1.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1970    2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6320    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    6.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1869    3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    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
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
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 13 14  1  0  0  0  0
 11 13  1  0  0  0  0
 10 17  2  0  0  0  0
  9 10  1  0  0  0  0
  2  9  1  0  0  0  0
  3 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (215)
1022

>  <Formula> (215)
C13H21ClN2O3S

>  <MolWeight> (215)
320.83544

>  <Cat> (215)
S3150

>  <Name> (215)
Articaine HCl

>  <Synonyms> (215)
Ultracaine

>  <Target> (215)
NF-¦ÊB

>  <Form> (215)
Hydrochloride

>  <CAS> (215)
23964-57-0

>  <URL> (215)
http://selleckchem.com/products/articaine-hydrochloride.html

$$$$
AZD 6482.cdx
csChFnd80/01152511372D

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   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    4.9000    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
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   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    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
    6.0622    8.4000    0.0000 N   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
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  6  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
 13 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 13 19  1  0  0  0  0
 17 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 15 26  1  0  0  0  0
 21 30  1  0  0  0  0
 11 19  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (216)
1040

>  <Formula> (216)
C22H24N4O4

>  <MolWeight> (216)
408.45036

>  <Cat> (216)
S1462

>  <Name> (216)
AZD6482

>  <Synonyms> (216)
KIN-193

>  <Target> (216)
PI3K

>  <Form> (216)
free base

>  <CAS> (216)
1173900-33-8

>  <URL> (216)
http://selleckchem.com/products/azd6482.html

$$$$
Tideglusib.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (217)
1046

>  <Formula> (217)
C19H14N2O2S

>  <MolWeight> (217)
334.39166

>  <Cat> (217)
S2823

>  <Name> (217)
Tideglusib (NP031112)

>  <Synonyms> (217)
NP-12

>  <Target> (217)
COVID-19,GSK-3

>  <Form> (217)
free base

>  <CAS> (217)
865854-05-3

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

$$$$
Ascorbic acid.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (218)
1048

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C6H8O6

>  <MolWeight> (218)
176.12412

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S3114

>  <Name> (218)
Vitamin C

>  <Synonyms> (218)
L-Ascorbic acid

>  <Target> (218)
Vitamin

>  <Form> (218)
free base

>  <CAS> (218)
50-81-7

>  <URL> (218)
http://selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
Azilsartan.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (219)
1052

>  <Formula> (219)
C25H20N4O5

>  <MolWeight> (219)
456.4501

>  <Cat> (219)
S3046

>  <Name> (219)
Azilsartan

>  <Synonyms> (219)
TAK-536

>  <Target> (219)
Angiotensin Receptor

>  <Form> (219)
free base

>  <CAS> (219)
147403-03-0

>  <URL> (219)
http://selleckchem.com/products/azilsartan-tak-536.html

$$$$
StemRegenin 1.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (220)
1060

>  <Formula> (220)
C24H23N5OS

>  <MolWeight> (220)
429.53732

>  <Cat> (220)
S2858

>  <Name> (220)
StemRegenin 1 (SR1)

>  <Synonyms> (220)
N/A

>  <Target> (220)
AhR

>  <Form> (220)
free base

>  <CAS> (220)
1227633-49-9

>  <URL> (220)
http://selleckchem.com/products/stemRegenin-1.html

$$$$
IMD0354.cdx
csChFnd80/01152511372D

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 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 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> (221)
1063

>  <Formula> (221)
C15H8ClF6NO2

>  <MolWeight> (221)
383.6729392

>  <Cat> (221)
S2864

>  <Name> (221)
IMD 0354

>  <Synonyms> (221)
IKK2 Inhibitor V

>  <Target> (221)
I¦ÊB/IKK

>  <Form> (221)
free base

>  <CAS> (221)
978-62-1

>  <URL> (221)
http://selleckchem.com/products/imd-0354.html

$$$$
WHI-P154.cdx
csChFnd80/01152511372D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.9000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.1000    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
    7.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  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
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
  7 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (222)
1068

>  <Formula> (222)
C16H14BrN3O3

>  <MolWeight> (222)
376.20466

>  <Cat> (222)
S2867

>  <Name> (222)
WHI-P154

>  <Synonyms> (222)
N/A

>  <Target> (222)
EGFR,JAK

>  <Form> (222)
free base

>  <CAS> (222)
211555-04-3

>  <URL> (222)
http://selleckchem.com/products/whi-p154.html

$$$$
Forskolin.cdx
csChFnd80/01152511372D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  6 15  1  6  0  0  0
  4 16  1  6  0  0  0
 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
  8 26  1  1  0  0  0
 12 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (223)
1072

>  <Formula> (223)
C22H34O7

>  <MolWeight> (223)
410.50116

>  <Cat> (223)
S2449

>  <Name> (223)
Colforsin

>  <Synonyms> (223)
Forskolin, HL 362, Coleonol

>  <Target> (223)
Autophagy,cAMP,FXR

>  <Form> (223)
free base

>  <CAS> (223)
66575-29-9

>  <URL> (223)
http://selleckchem.com/products/forskolin.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/01152511372D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    6.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    7.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324    9.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    7.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    1.4477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5180    5.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    6.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    7.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    5.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    3.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 16 30  1  1  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 33  1  6  0  0  0
 14 38  1  1  0  0  0
M  END
>  <Mol_ID> (224)
1078

>  <Formula> (224)
C28H37ClO7

>  <MolWeight> (224)
521.04218

>  <Cat> (224)
S3078

>  <Name> (224)
Beclomethasone dipropionate

>  <Synonyms> (224)
Beclometasone dipropionate,Beclovent,Beconase,Vancenase

>  <Target> (224)
Glucocorticoid Receptor

>  <Form> (224)
free base

>  <CAS> (224)
5534-09-8

>  <URL> (224)
http://selleckchem.com/products/beclomethasone-dipropionate.html

$$$$
Schisandrin B.cdx
csChFnd80/01152511372D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (225)
1084

>  <Formula> (225)
C23H28O6

>  <MolWeight> (225)
400.46482

>  <Cat> (225)
S3600

>  <Name> (225)
Schisandrin B (Sch B)

>  <Synonyms> (225)
N/A

>  <Target> (225)
ATM/ATR,P-gp

>  <Form> (225)
free base

>  <CAS> (225)
61281-37-6

>  <URL> (225)
http://selleckchem.com/products/schisandrin-b.html

$$$$
IKK-16.cdx
csChFnd80/01152511372D

 35 40  0  0  0  0  0  0  0  0999 V2000
   12.9671    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3598    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4598    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1598    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4598    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1574    6.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5880    7.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6284    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8408    7.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.2001    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
  8 13  2  0  0  0  0
  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 14 22  2  0  0  0  0
 15 19  2  0  0  0  0
 10 17  1  0  0  0  0
  4  7  1  0  0  0  0
 23 24  2  0  0  0  0
  1 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 28 31  1  0  0  0  0
 17 16  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (226)
1097

>  <Formula> (226)
C28H29N5OS

>  <MolWeight> (226)
483.62776

>  <Cat> (226)
S2882

>  <Name> (226)
IKK-16 (IKK Inhibitor VII)

>  <Synonyms> (226)
N/A

>  <Target> (226)
I¦ÊB/IKK,LRRK2

>  <Form> (226)
free base

>  <CAS> (226)
873225-46-8

>  <URL> (226)
http://selleckchem.com/products/ikk-16.html

$$$$
Betulinic acid.cdx
csChFnd80/01152511372D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    5.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    5.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    7.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    3.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811    6.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    3.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    5.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    4.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1166    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    3.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9149    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4622    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    2.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5397    4.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    6.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    4.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    0.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (227)
1099

>  <Formula> (227)
C30H48O3

>  <MolWeight> (227)
456.70032

>  <Cat> (227)
S3603

>  <Name> (227)
Betulinic acid

>  <Synonyms> (227)
ALS-357, Lupatic acid, Betulic acid

>  <Target> (227)
NF-¦ÊB,Topoisomerase

>  <Form> (227)
free base

>  <CAS> (227)
472-15-1

>  <URL> (227)
http://selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/01152511372D

 27 33  0  0  0  0  0  0  0  0999 V2000
    6.1099    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    3.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1099    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8800    3.6242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3399    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5697    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6089    3.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    6.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8800    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6502    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7560    3.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5872    7.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    6.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8156    5.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    7.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    5.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    5.0193    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  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  8 14  1  6  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
  3 26  1  1  0  0  0
  1 26  1  1  0  0  0
  4 27  1  1  0  0  0
M  END
>  <Mol_ID> (228)
1100

>  <Formula> (228)
C20H24O6

>  <MolWeight> (228)
360.40096

>  <Cat> (228)
S3604

>  <Name> (228)
Triptolide (PG490)

>  <Synonyms> (228)
NSC 163062

>  <Target> (228)
ADC Cytotoxin,Apoptosis related,HSP (HSP90),MDM2/MDMX,NF-¦ÊB

>  <Form> (228)
free base

>  <CAS> (228)
38748-32-2

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

$$$$
Pirfenidone.cdx
csChFnd80/01152511372D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1980    2.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943    4.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4190    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  2  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
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (229)
1102

>  <Formula> (229)
C12H11NO

>  <MolWeight> (229)
185.22184

>  <Cat> (229)
S2907

>  <Name> (229)
Pirfenidone (S-7701)

>  <Synonyms> (229)
AMR-69

>  <Target> (229)
CCR,TGF-beta/Smad

>  <Form> (229)
free base

>  <CAS> (229)
53179-13-8

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

$$$$
Tempol.cdx
csChFnd80/01152511372D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1051    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    2.5977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5977    0.0000 O   0  4  0  0  0  0  0  0  0  0  0  0
    4.2034    2.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    5.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    4.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    2.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
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M  RAD  1   7   2
M  END
>  <Mol_ID> (230)
1103

>  <Formula> (230)
C9H18NO2 *

>  <MolWeight> (230)
172.24472

>  <Cat> (230)
S2910

>  <Name> (230)
Tempol

>  <Synonyms> (230)
4-Hydroxy-TEMPO

>  <Target> (230)
Immunology & Inflammation related

>  <Form> (230)
free base

>  <CAS> (230)
2226-96-2

>  <URL> (230)
http://selleckchem.com/products/tempol-4-hydroxy-tempo.html

$$$$
BI-D1870.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (231)
1106

>  <Formula> (231)
C19H23F2N5O2

>  <MolWeight> (231)
391.4150264

>  <Cat> (231)
S2843

>  <Name> (231)
BI-D1870

>  <Synonyms> (231)
N/A

>  <Target> (231)
Autophagy,ROS,S6 Kinase

>  <Form> (231)
free base

>  <CAS> (231)
501437-28-1

>  <URL> (231)
http://selleckchem.com/products/bi-d1870.html

$$$$
S-Ruxolitinib.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (232)
1113

>  <Formula> (232)
C17H18N6

>  <MolWeight> (232)
306.36502

>  <Cat> (232)
S2902

>  <Name> (232)
S-Ruxolitinib (INCB018424)

>  <Synonyms> (232)
N/A

>  <Target> (232)
JAK

>  <Form> (232)
free base

>  <CAS> (232)
941685-37-6

>  <URL> (232)
http://selleckchem.com/products/s-ruxolitinib.html

$$$$
Go 6983.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (233)
1131

>  <Formula> (233)
C26H26N4O3

>  <MolWeight> (233)
442.50964

>  <Cat> (233)
S2911

>  <Name> (233)
Go 6983

>  <Synonyms> (233)
GOE 6983, G? 6983

>  <Target> (233)
PKC

>  <Form> (233)
free base

>  <CAS> (233)
133053-19-7

>  <URL> (233)
http://selleckchem.com/products/go-6983.html

$$$$
WZ 811.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (234)
1137

>  <Formula> (234)
C18H18N4

>  <MolWeight> (234)
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>  <Cat> (234)
S2912

>  <Name> (234)
WZ811

>  <Synonyms> (234)
N/A

>  <Target> (234)
CXCR

>  <Form> (234)
free base

>  <CAS> (234)
55778-02-4

>  <URL> (234)
http://selleckchem.com/products/wz-811.html

$$$$
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csChFnd80/01152511372D

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>  <Mol_ID> (235)
1142

>  <Formula> (235)
C24H21N3OS

>  <MolWeight> (235)
399.50804

>  <Cat> (235)
S2928

>  <Name> (235)
TAK-715

>  <Synonyms> (235)
N/A

>  <Target> (235)
p38 MAPK

>  <Form> (235)
free base

>  <CAS> (235)
303162-79-0

>  <URL> (235)
http://selleckchem.com/products/tak-715.html

$$$$
TDZD-8.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (236)
1143

>  <Formula> (236)
C10H10N2O2S

>  <MolWeight> (236)
222.2636

>  <Cat> (236)
S2926

>  <Name> (236)
TDZD-8

>  <Synonyms> (236)
NP 01139

>  <Target> (236)
COVID-19,GSK-3

>  <Form> (236)
free base

>  <CAS> (236)
327036-89-5

>  <URL> (236)
http://selleckchem.com/products/tdzd-8.html

$$$$
H-89.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (237)
1148

>  <Formula> (237)
C20H22BrCl2N3O2S

>  <MolWeight> (237)
519.28258

>  <Cat> (237)
S1582

>  <Name> (237)
H 89 2HCl

>  <Synonyms> (237)
N/A

>  <Target> (237)
Autophagy,PKA,PKG,S6 Kinase

>  <Form> (237)
Dihydrochloride

>  <CAS> (237)
130964-39-5

>  <URL> (237)
http://selleckchem.com/products/H-89-dihydrochloride.html

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/01152511372D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (238)
1178

>  <Formula> (238)
C18H20ClN3O3S

>  <MolWeight> (238)
393.8877

>  <Cat> (238)
S2075

>  <Name> (238)
Rosiglitazone (BRL-49653) HCl

>  <Synonyms> (238)
BRL-49653 HCl

>  <Target> (238)
PPAR

>  <Form> (238)
HCl

>  <CAS> (238)
302543-62-0

>  <URL> (238)
http://selleckchem.com/products/rosiglitazone-hydrochloride.html

$$$$
Bexarotene.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (239)
1187

>  <Formula> (239)
C24H28O2

>  <MolWeight> (239)
348.47792

>  <Cat> (239)
S2098

>  <Name> (239)
Bexarotene (LGD1069)

>  <Synonyms> (239)
Targretin

>  <Target> (239)
Retinoid Receptor

>  <Form> (239)
free base

>  <CAS> (239)
153559-49-0

>  <URL> (239)
http://selleckchem.com/products/bexarotene.html

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (240)
1198

>  <Formula> (240)
C24H30F2O6

>  <MolWeight> (240)
452.4882064

>  <Cat> (240)
S2470

>  <Name> (240)
Fluocinolone Acetonide

>  <Synonyms> (240)
Flucort-N

>  <Target> (240)
Glucocorticoid Receptor

>  <Form> (240)
free base

>  <CAS> (240)
67-73-2

>  <URL> (240)
http://selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
Pazopanib.cdx
csChFnd80/01152511372D

 31 34  0  0  0  0  0  0  0  0999 V2000
   14.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (241)
1209

>  <Formula> (241)
C21H23N7O2S

>  <MolWeight> (241)
437.51802

>  <Cat> (241)
S3012

>  <Name> (241)
Pazopanib

>  <Synonyms> (241)
GW786034

>  <Target> (241)
Autophagy,Cathepsin B,c-Kit,CSF-1R,Cysteine Protease,FGFR,PDGFR,VEGFR

>  <Form> (241)
Free Base

>  <CAS> (241)
444731-52-6

>  <URL> (241)
http://selleckchem.com/products/pazopanib.html

$$$$
aspirin.cdx
csChFnd80/01152511372D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (242)
1211

>  <Formula> (242)
C9H8O4

>  <MolWeight> (242)
180.15742

>  <Cat> (242)
S3017

>  <Name> (242)
Aspirin (NSC 27223)

>  <Synonyms> (242)
Acetylsalicylic acid, ASA

>  <Target> (242)
Autophagy,COX,Mitophagy

>  <Form> (242)
free base

>  <CAS> (242)
50-78-2

>  <URL> (242)
http://selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/01152511372D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (243)
1216

>  <Formula> (243)
C18H14N4O5S

>  <MolWeight> (243)
398.39256

>  <Cat> (243)
S1576

>  <Name> (243)
Sulfasalazine (NSC 667219)

>  <Synonyms> (243)
Azulfidine, Salazopyrin, Sulphasalazine, NSC 667219

>  <Target> (243)
Apoptosis related,Autophagy,COX,Ferroptosis,Immunology & Inflammation related,NF-¦ÊB,TGF-beta/Smad

>  <Form> (243)
free base

>  <CAS> (243)
599-79-1

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

$$$$
BAY 11-7082.cdx
csChFnd80/01152511372D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.1952    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 12 14  3  0  0  0  0
M  END
>  <Mol_ID> (244)
1218

>  <Formula> (244)
C10H9NO2S

>  <MolWeight> (244)
207.24896

>  <Cat> (244)
S2913

>  <Name> (244)
BAY 11-7082

>  <Synonyms> (244)
BAY 11-7821

>  <Target> (244)
Apoptosis related,DUB,I¦ÊB/IKK

>  <Form> (244)
free base

>  <CAS> (244)
19542-67-7

>  <URL> (244)
http://selleckchem.com/products/bay-11-7082-bay-11-7821.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/01152511372D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    7.3852    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8059    2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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
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 13 15  2  0  0  0  0
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 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (245)
1221

>  <Formula> (245)
C16H19BrN2OS

>  <MolWeight> (245)
367.30386

>  <Cat> (245)
S2929

>  <Name> (245)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (245)
Pifithrin-¦Á hydrobromide

>  <Target> (245)
AhR,Autophagy,p53

>  <Form> (245)
HBr

>  <CAS> (245)
63208-82-2

>  <URL> (245)
http://selleckchem.com/products/pifithrin-alpha.html

$$$$
aicar.cdx
csChFnd80/01152511372D

 18 19  0  0  0  0  0  0  0  0999 V2000
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   10.0165    5.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  7  1  1  0  0  0
  1  8  1  6  0  0  0
  2  9  1  6  0  0  0
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 14  7  1  0  0  0  0
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M  END
>  <Mol_ID> (246)
1231

>  <Formula> (246)
C9H14N4O5

>  <MolWeight> (246)
258.23126

>  <Cat> (246)
S1802

>  <Name> (246)
AICAR (Acadesine)

>  <Synonyms> (246)
NSC105823, AICA Riboside

>  <Target> (246)
AMPK,Mitophagy

>  <Form> (246)
free base

>  <CAS> (246)
2627-69-2

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

$$$$
Allylthiourea.cdx
csChFnd80/01152511372D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    0.0000    2.1000    0.0000 S   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  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> (247)
1245

>  <Formula> (247)
C4H8N2S

>  <MolWeight> (247)
116.18472

>  <Cat> (247)
S4017

>  <Name> (247)
Allylthiourea

>  <Synonyms> (247)
N/A

>  <Target> (247)
ROS

>  <Form> (247)
free base

>  <CAS> (247)
109-57-9

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

$$$$
QNZ.cdx
csChFnd80/01152511372D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    9.6995    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
   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
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
  4 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 21 22  1  0  0  0  0
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 14 15  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (248)
1255

>  <Formula> (248)
C22H20N4O

>  <MolWeight> (248)
356.4204

>  <Cat> (248)
S4902

>  <Name> (248)
QNZ (EVP4593)

>  <Synonyms> (248)
N/A

>  <Target> (248)
NF-¦ÊB,TNF-alpha

>  <Form> (248)
free base

>  <CAS> (248)
545380-34-5

>  <URL> (248)
http://selleckchem.com/products/qnz-evp4593.html

$$$$
SC-514.cdx
csChFnd80/01152511372D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.6891    2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6705    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0572    1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.8787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    3.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    4.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  2  0  0  0  0
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  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (249)
1256

>  <Formula> (249)
C9H8N2OS2

>  <MolWeight> (249)
224.30262

>  <Cat> (249)
S4907

>  <Name> (249)
SC-514

>  <Synonyms> (249)
GK 01140

>  <Target> (249)
I¦ÊB/IKK

>  <Form> (249)
free base

>  <CAS> (249)
354812-17-2

>  <URL> (249)
http://selleckchem.com/products/sc-514.html

$$$$
Chlorquinaldol.cdx
csChFnd80/01152511372D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    4.8497    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (250)
1321

>  <Formula> (250)
C10H7Cl2NO

>  <MolWeight> (250)
228.07468

>  <Cat> (250)
S4192

>  <Name> (250)
Chlorquinaldol

>  <Synonyms> (250)
Chloquinan

>  <Target> (250)
Anti-infection

>  <Form> (250)
free base

>  <CAS> (250)
72-80-0

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

$$$$
Doxofylline.cdx
csChFnd80/01152511372D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    3.9278    0.0000 N   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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  4  5  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
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  2 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
>  <Mol_ID> (251)
1334

>  <Formula> (251)
C11H14N4O4

>  <MolWeight> (251)
266.25326

>  <Cat> (251)
S4164

>  <Name> (251)
Doxofylline

>  <Synonyms> (251)
Doxophylline

>  <Target> (251)
PDE

>  <Form> (251)
free base

>  <CAS> (251)
69975-86-6

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

$$$$
nifuroxazide.cdx
csChFnd80/01152511372D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7347    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2745    1.3875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    1.4204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7430    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    4.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3333    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
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 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> (252)
1339

>  <Formula> (252)
C12H9N3O5

>  <MolWeight> (252)
275.21696

>  <Cat> (252)
S4182

>  <Name> (252)
Nifuroxazide

>  <Synonyms> (252)
N/A

>  <Target> (252)
STAT

>  <Form> (252)
free base

>  <CAS> (252)
965-52-6

>  <URL> (252)
http://selleckchem.com/products/nifuroxazide.html

$$$$
Sasapyrine.cdx
csChFnd80/01152511372D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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    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
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    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 12 17  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (253)
1343

>  <Formula> (253)
C14H10O5

>  <MolWeight> (253)
258.2262

>  <Cat> (253)
S4188

>  <Name> (253)
Sasapyrine

>  <Synonyms> (253)
NSC-49171,Salsalate

>  <Target> (253)
Immunology & Inflammation related

>  <Form> (253)
free base

>  <CAS> (253)
552-94-3

>  <URL> (253)
http://selleckchem.com/products/sasapyrine.html

$$$$
Halcinonide.cdx
csChFnd80/01152511372D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2047    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4236    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133    0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455    1.9838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7769    2.7939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3120    2.6468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2643    4.0515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8131    4.1131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.8060    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
  2 26  2  0  0  0  0
  5 27  1  1  0  0  0
 14 28  1  1  0  0  0
 19 17  1  0  0  0  0
 21 29  1  0  0  0  0
 16 30  1  6  0  0  0
 18 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (254)
1379

>  <Formula> (254)
C24H32ClFO5

>  <MolWeight> (254)
454.9592832

>  <Cat> (254)
S4098

>  <Name> (254)
Halcinonide

>  <Synonyms> (254)
SQ-18566

>  <Target> (254)
Immunology & Inflammation related

>  <Form> (254)
free base

>  <CAS> (254)
3093-35-4

>  <URL> (254)
http://selleckchem.com/products/halcinonide.html

$$$$
Benzbromarone .cdx
csChFnd80/01152511372D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.8123    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    2.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    4.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136    3.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8780    3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823    2.3232    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.8350    7.0164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7218    4.8492    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
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (255)
1390

>  <Formula> (255)
C17H12Br2O3

>  <MolWeight> (255)
424.08338

>  <Cat> (255)
S4221

>  <Name> (255)
Benzbromarone

>  <Synonyms> (255)
Desuric

>  <Target> (255)
P450 (e.g. CYP17)

>  <Form> (255)
free base

>  <CAS> (255)
3562-84-3

>  <URL> (255)
http://selleckchem.com/products/benzbromarone.html

$$$$
Cysteamine HCl.cdx
csChFnd80/01152511372D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    0.6732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (256)
1399

>  <Formula> (256)
C2H8ClNS

>  <MolWeight> (256)
113.60962

>  <Cat> (256)
S4206

>  <Name> (256)
Cysteamine HCl

>  <Synonyms> (256)
Mercaptamine

>  <Target> (256)
Antioxidant

>  <Form> (256)
Hydrochloride

>  <CAS> (256)
156-57-0

>  <URL> (256)
http://selleckchem.com/products/cysteamine-hcl.html

$$$$
Oxaprozin.cdx
csChFnd80/01152511372D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1722    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    4.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    6.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2152    6.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208    5.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    7.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
  6 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 20  6  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (257)
1409

>  <Formula> (257)
C18H15NO3

>  <MolWeight> (257)
293.3166

>  <Cat> (257)
S4230

>  <Name> (257)
Oxaprozin

>  <Synonyms> (257)
WY-21743,nsc 310839

>  <Target> (257)
COX

>  <Form> (257)
free base

>  <CAS> (257)
21256-18-8

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

$$$$
Aloe-emodin.cdx
csChFnd80/01152511372D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (258)
1426

>  <Formula> (258)
C15H10O5

>  <MolWeight> (258)
270.2369

>  <Cat> (258)
S2259

>  <Name> (258)
Aloe-emodin

>  <Synonyms> (258)
NSC 38628, Rhabarberone

>  <Target> (258)
IFN

>  <Form> (258)
free base

>  <CAS> (258)
481-72-1

>  <URL> (258)
http://selleckchem.com/products/Aloe-emodin.html

$$$$
Daidzin.cdx
csChFnd80/01152511372D

 30 33  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> (259)
1427

>  <Formula> (259)
C21H20O9

>  <MolWeight> (259)
416.3781

>  <Cat> (259)
S2289

>  <Name> (259)
Daidzin

>  <Synonyms> (259)
Daidzoside, Daidzein 7-O-glucoside, Daidzein 7-glucoside

>  <Target> (259)
Dehydrogenase

>  <Form> (259)
Free Base

>  <CAS> (259)
552-66-9

>  <URL> (259)
http://selleckchem.com/products/Daidzin.html

$$$$
untitled.cdx
csChFnd80/01152511372D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (260)
1431

>  <Formula> (260)
C13H16N6O4

>  <MolWeight> (260)
320.30394

>  <Cat> (260)
S1117

>  <Name> (260)
Triciribine (NSC 154020)

>  <Synonyms> (260)
VD-0002, vqd-002, API-2, TCN

>  <Target> (260)
Akt,DNA/RNA Synthesis,HIV

>  <Form> (260)
free base

>  <CAS> (260)
35943-35-2

>  <URL> (260)
http://selleckchem.com/products/Triciribine.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/01152511372D

 12 12  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (261)
1433

>  <Formula> (261)
C8H7NO2S

>  <MolWeight> (261)
181.21168

>  <Cat> (261)
S2930

>  <Name> (261)
Pifithrin-¦Ì

>  <Synonyms> (261)
NSC 303580, PFT¦Ì, 2-Phenylethynesulfonamide

>  <Target> (261)
Autophagy,HSP (HSP90),p53

>  <Form> (261)
free base

>  <CAS> (261)
64984-31-2

>  <URL> (261)
http://selleckchem.com/products/pifithrin-u.html

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/01152511372D

 18 19  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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 14 18  1  6  0  0  0
M  END
>  <Mol_ID> (262)
1435

>  <Formula> (262)
C15H13FO2

>  <MolWeight> (262)
244.2609232

>  <Cat> (262)
S1679

>  <Name> (262)
Flurbiprofen

>  <Synonyms> (262)
N/A

>  <Target> (262)
Immunology & Inflammation related

>  <Form> (262)
free base

>  <CAS> (262)
5104-49-4

>  <URL> (262)
http://selleckchem.com/products/Flurbiprofen(Ansaid).html

$$$$
Buspirone hydrochloride.cdx
csChFnd80/01152511372D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7439    6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6745    7.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 17  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 22 27  2  0  0  0  0
 18 28  2  0  0  0  0
M  END
>  <Mol_ID> (263)
1451

>  <Formula> (263)
C21H32ClN5O2

>  <MolWeight> (263)
421.96408

>  <Cat> (263)
S4256

>  <Name> (263)
Buspirone HCl

>  <Synonyms> (263)
Buspirone hydrochloride

>  <Target> (263)
5-HT Receptor

>  <Form> (263)
Hydrochloride

>  <CAS> (263)
33386-08-2

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

$$$$
Efaproxiral sodium.cdx
csChFnd80/01152511372D

 26 26  0  0  0  0  0  0  0  0999 V2000
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   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8803    4.9108    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (264)
1455

>  <Formula> (264)
C20H22NNaO4

>  <MolWeight> (264)
363.38275

>  <Cat> (264)
S4263

>  <Name> (264)
Efaproxiral Sodium

>  <Synonyms> (264)
RSR13 Sodium

>  <Target> (264)
ROS

>  <Form> (264)
Sodium salt

>  <CAS> (264)
170787-99-2

>  <URL> (264)
http://selleckchem.com/products/efaproxiral-sodium.html

$$$$
TTNPB.cdx
csChFnd80/01152511372D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  2  1  0  0  0  0
  7 11  1  0  0  0  0
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 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
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M  END
>  <Mol_ID> (265)
1463

>  <Formula> (265)
C24H28O2

>  <MolWeight> (265)
348.47792

>  <Cat> (265)
S4627

>  <Name> (265)
TTNPB (Arotinoid Acid)

>  <Synonyms> (265)
Ro 13-7410, AGN-191183

>  <Target> (265)
Retinoid Receptor

>  <Form> (265)
free base

>  <CAS> (265)
71441-28-6

>  <URL> (265)
http://selleckchem.com/products/ttnpb-arotinoid-acid.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/01152511372D

 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 26  1  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
  9 10  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (266)
1467

>  <Formula> (266)
C25H35ClN4O2S

>  <MolWeight> (266)
491.089

>  <Cat> (266)
S4900

>  <Name> (266)
Tenovin-6

>  <Synonyms> (266)
N/A

>  <Target> (266)
Dehydrogenase,p53,Sirtuin

>  <Form> (266)
free base

>  <CAS> (266)
1011557-82-6

>  <URL> (266)
http://selleckchem.com/products/tenovin-6.html

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/01152511372D

 34 37  0  0  0  0  0  0  0  0999 V2000
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 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 23 20  1  1  0  0  0
 17 20  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
 26 27  1  0  0  0  0
 13 26  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (267)
1494

>  <Formula> (267)
C24H25ClFN5O3

>  <MolWeight> (267)
485.9384032

>  <Cat> (267)
S1011

>  <Name> (267)
Afatinib (BIBW2992)

>  <Synonyms> (267)
BIBW2992

>  <Target> (267)
Autophagy,EGFR,HER2

>  <Form> (267)
Free Base

>  <CAS> (267)
850140-72-6

>  <URL> (267)
http://selleckchem.com/products/BIBW2992.html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/01152511372D

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 45 46  2  0  0  0  0
 26 47  1  6  0  0  0
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 49 50  1  0  0  0  0
 33 51  2  0  0  0  0
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 30 54  1  1  0  0  0
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M  END
>  <Mol_ID> (268)
1499

>  <Formula> (268)
C44H69NO12

>  <MolWeight> (268)
804.01816

>  <Cat> (268)
S5003

>  <Name> (268)
Tacrolimus (FK506)

>  <Synonyms> (268)
FK506, FR900506, Fujimycin, Prograf

>  <Target> (268)
Autophagy,FKBP,phosphatase

>  <Form> (268)
free base

>  <CAS> (268)
104987-11-3

>  <URL> (268)
http://selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
R-Ruxolitinib.cdx
csChFnd80/01152511372D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 14 10  2  0  0  0  0
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 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
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M  END
>  <Mol_ID> (269)
1501

>  <Formula> (269)
C17H18N6

>  <MolWeight> (269)
306.36502

>  <Cat> (269)
S1378

>  <Name> (269)
Ruxolitinib (INCB018424)

>  <Synonyms> (269)
INCB018424

>  <Target> (269)
Apoptosis related,Autophagy,JAK,Mitophagy

>  <Form> (269)
free base

>  <CAS> (269)
941678-49-5

>  <URL> (269)
http://selleckchem.com/products/INCB18424.html

$$$$
Temsirolimus.cdx
csChFnd80/01152511372D

 73 76  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (270)
1502

>  <Formula> (270)
C56H87NO16

>  <MolWeight> (270)
1030.28708

>  <Cat> (270)
S1044

>  <Name> (270)
Temsirolimus (CCI-779)

>  <Synonyms> (270)
NSC 683864,CCI-779

>  <Target> (270)
Apoptosis related,Autophagy,mTOR

>  <Form> (270)
free base

>  <CAS> (270)
162635-04-3

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

$$$$
S1263.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (271)
1526

>  <Formula> (271)
C22H18Cl2N8

>  <MolWeight> (271)
465.33792

>  <Cat> (271)
S1263

>  <Name> (271)
Laduviglusib (CHIR-99021)

>  <Synonyms> (271)
CT99021

>  <Target> (271)
Autophagy,GSK-3,Wnt/beta-catenin

>  <Form> (271)
free base

>  <CAS> (271)
252917-06-9

>  <URL> (271)
http://selleckchem.com/products/CHIR-99021.html

$$$$
S4597 Lercanidipine (hydrochloride).cdx
csChFnd80/01152511372D

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.6428    5.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (272)
1579

>  <Formula> (272)
C36H42ClN3O6

>  <MolWeight> (272)
648.18818

>  <Cat> (272)
S4597

>  <Name> (272)
Lercanidipine hydrochloride

>  <Synonyms> (272)
Zanidip (hydrochloride), Masnidipine (hydrochloride)

>  <Target> (272)
Calcium Channel

>  <Form> (272)
hydrochloride

>  <CAS> (272)
132866-11-6

>  <URL> (272)
http://selleckchem.com/products/lercanidipine-hydrochloride.html

$$$$
S4612 Dapson.cdx
csChFnd80/01152511372D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (273)
1599

>  <Formula> (273)
C12H12N2O2S

>  <MolWeight> (273)
248.30088

>  <Cat> (273)
S4612

>  <Name> (273)
Dapson

>  <Synonyms> (273)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis(4-aminophenyl) sulfone, DDS

>  <Target> (273)
Antibiotics

>  <Form> (273)
free base

>  <CAS> (273)
80-08-0

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

$$$$
S4603 Gallic acid.cdx
csChFnd80/01152511372D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (274)
1602

>  <Formula> (274)
C7H6O5

>  <MolWeight> (274)
170.11954

>  <Cat> (274)
S4603

>  <Name> (274)
Gallic acid

>  <Synonyms> (274)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (274)
ROS

>  <Form> (274)
free base

>  <CAS> (274)
149-91-7

>  <URL> (274)
http://selleckchem.com/products/gallic-acid.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/01152511372D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (275)
1644

>  <Formula> (275)
C14H23ClN2O

>  <MolWeight> (275)
270.79822

>  <Cat> (275)
S4667

>  <Name> (275)
Lidocaine hydrochloride

>  <Synonyms> (275)
Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (275)
EGFR

>  <Form> (275)
hydrochloride

>  <CAS> (275)
73-78-9

>  <URL> (275)
http://selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
S4711 Esculetin.cdx
csChFnd80/01152511372D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (276)
1657

>  <Formula> (276)
C9H6O4

>  <MolWeight> (276)
178.14154

>  <Cat> (276)
S4711

>  <Name> (276)
Esculetin

>  <Synonyms> (276)
Cichorigenin, Aesculetin

>  <Target> (276)
Lipoxygenase

>  <Form> (276)
free base

>  <CAS> (276)
305-01-1

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

$$$$
S4747 Jervine.cdx
csChFnd80/01152511372D

 36 41  0  0  0  0  0  0  0  0999 V2000
    8.8342    5.3534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4492    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1465    5.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584    6.6295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4670    4.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    6.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    6.8993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2855    7.6307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1950    6.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623    3.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2548    4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2855    9.0365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9332    2.8064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3522    5.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7444    9.0055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4942    9.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    2.0907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8959    9.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7131    6.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649    8.2481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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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
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  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  6  0  0  0
  9 15  1  0  0  0  0
  9 33  1  1  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  6  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  1  0  0  0
 17 22  1  0  0  0  0
 17 36  1  6  0  0  0
 19 23  1  1  0  0  0
 19 20  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 25  2  0  0  0  0
 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> (277)
1680

>  <Formula> (277)
C27H39NO3

>  <MolWeight> (277)
425.60346

>  <Cat> (277)
S4747

>  <Name> (277)
Jervine

>  <Synonyms> (277)
11-Ketocyclopamine

>  <Target> (277)
Hedgehog/Smoothened

>  <Form> (277)
free base

>  <CAS> (277)
469-59-0

>  <URL> (277)
http://selleckchem.com/products/jervine.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/01152511372D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.0821    3.4730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6695    3.4730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8908    5.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4657    4.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6695    0.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3642    8.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  1  0  0  0
  1  2  1  0  0  0  0
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  3 10  1  0  0  0  0
  3 30  1  6  0  0  0
  4 11  1  0  0  0  0
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 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
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 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  1  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
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 23 25  1  1  0  0  0
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 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <Mol_ID> (278)
1681

>  <Formula> (278)
C30H52O3

>  <MolWeight> (278)
460.73208

>  <Cat> (278)
S4746

>  <Name> (278)
(20S)-Protopanaxadiol

>  <Synonyms> (278)
20-Epiprotopanaxadiol

>  <Target> (278)
P-gp

>  <Form> (278)
free base

>  <CAS> (278)
30636-90-9

>  <URL> (278)
http://selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4738 Arctiin.cdx
csChFnd80/01152511372D

 38 41  0  0  0  0  0  0  0  0999 V2000
   12.3073    2.2629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9626    2.1715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.8925    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6579    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4093    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9194    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3789    0.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (279)
1683

>  <Formula> (279)
C27H34O11

>  <MolWeight> (279)
534.55226

>  <Cat> (279)
S4738

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Arctiin

>  <Synonyms> (279)
Arctigenin-4-Glucoside, NSC 315527

>  <Target> (279)
AdipoR

>  <Form> (279)
free base

>  <CAS> (279)
20362-31-6

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

$$$$
S4743 Wogonin.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (280)
1687

>  <Formula> (280)
C16H12O5

>  <MolWeight> (280)
284.26348

>  <Cat> (280)
S4743

>  <Name> (280)
Wogonin

>  <Synonyms> (280)
Vogonin

>  <Target> (280)
CDK,Transferase

>  <Form> (280)
free base

>  <CAS> (280)
632-85-9

>  <URL> (280)
http://selleckchem.com/products/wogonin.html

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (281)
1700

>  <Formula> (281)
C29H36O6

>  <MolWeight> (281)
480.59254

>  <Cat> (281)
S3608

>  <Name> (281)
Demethylzeylasteral (T-96)

>  <Synonyms> (281)
N/A

>  <Target> (281)
Immunology & Inflammation related

>  <Form> (281)
free base

>  <CAS> (281)
107316-88-1

>  <URL> (281)
http://selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/01152511372D

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 33 36  1  0  0  0  0
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 45 34  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (282)
1701

>  <Formula> (282)
C37H42Cl2N2O6

>  <MolWeight> (282)
681.64518

>  <Cat> (282)
S3609

>  <Name> (282)
Berbamine dihydrochloride

>  <Synonyms> (282)
BA, BBM

>  <Target> (282)
Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (282)
dihydrochloride

>  <CAS> (282)
6078-17-7

>  <URL> (282)
http://selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3634 6-Hydroxyflavone.cdx
csChFnd80/01152511372D

 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
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    1.2015    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  8 11  1  0  0  0  0
 11 13  1  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
M  END
>  <Mol_ID> (283)
1714

>  <Formula> (283)
C15H10O3

>  <MolWeight> (283)
238.2381

>  <Cat> (283)
S3634

>  <Name> (283)
6-Hydroxyflavone (6-HF)

>  <Synonyms> (283)
N/A

>  <Target> (283)
GABA Receptor

>  <Form> (283)
free base

>  <CAS> (283)
6665-83-4

>  <URL> (283)
http://selleckchem.com/products/6-hydroxyflavone-6-hf.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/01152511372D

 70 77  0  0  0  0  0  0  0  0999 V2000
   11.8879   14.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   15.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895   13.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   12.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   14.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8879   17.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.9012   10.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.8879   18.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8656    9.7498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9012    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9462    9.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5439    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6169    7.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8282    7.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4766    3.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9367    4.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6038    0.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561    3.6210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3266    2.2843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9817    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    4.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   13.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405   11.5905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9202    9.7617    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  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
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  2  7  1  0  0  0  0
  2 65  1  6  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
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 16  9  1  1  0  0  0
 11 14  1  0  0  0  0
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 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 55 54  1  1  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  6  0  0  0
 57 60  1  0  0  0  0
 58 61  1  0  0  0  0
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 61 64  1  1  0  0  0
 39 68  1  6  0  0  0
 68 69  1  0  0  0  0
 52 70  1  0  0  0  0
M  END
>  <Mol_ID> (284)
1715

>  <Formula> (284)
C48H78O19

>  <MolWeight> (284)
959.12152

>  <Cat> (284)
S3616

>  <Name> (284)
Asiaticoside

>  <Synonyms> (284)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (284)
ROS

>  <Form> (284)
free base

>  <CAS> (284)
16830-15-2

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

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/01152511372D

 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
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    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> (285)
1723

>  <Formula> (285)
C9H10O4

>  <MolWeight> (285)
182.1733

>  <Cat> (285)
S3630

>  <Name> (285)
Methyl Vanillate

>  <Synonyms> (285)
N/A

>  <Target> (285)
Wnt/beta-catenin

>  <Form> (285)
free base

>  <CAS> (285)
3943-74-6

>  <URL> (285)
http://selleckchem.com/products/methyl-vanillate.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/01152511372D

 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
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (286)
1738

>  <Formula> (286)
C11H8O3

>  <MolWeight> (286)
188.17942

>  <Cat> (286)
S3661

>  <Name> (286)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (286)
N/A

>  <Target> (286)
PKC

>  <Form> (286)
free base

>  <CAS> (286)
2348-82-5

>  <URL> (286)
http://selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3665 Trolox.cdx
csChFnd80/01152511372D

 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> (287)
1743

>  <Formula> (287)
C14H18O4

>  <MolWeight> (287)
250.29032

>  <Cat> (287)
S3665

>  <Name> (287)
Trolox

>  <Synonyms> (287)
N/A

>  <Target> (287)
Vitamin

>  <Form> (287)
free base

>  <CAS> (287)
53188-07-1

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

$$$$
S3648 Amlexanox.cdx
csChFnd80/01152511372D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2876    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0814    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    4.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7418    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9513    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9518    0.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1578    2.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9513    4.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    4.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (288)
1763

>  <Formula> (288)
C16H14N2O4

>  <MolWeight> (288)
298.29336

>  <Cat> (288)
S3648

>  <Name> (288)
Amlexanox (AA-673)

>  <Synonyms> (288)
CHX-3673, Amoxanox

>  <Target> (288)
Immunology & Inflammation related,I¦ÊB/IKK,TBK1

>  <Form> (288)
free base

>  <CAS> (288)
68302-57-8

>  <URL> (288)
http://selleckchem.com/products/amlexanox.html

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/01152511372D

 30 27  0  0  0  0  0  0  0  0999 V2000
    2.4236    2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.0749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8548    4.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    4.2752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    6.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    4.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    4.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500    6.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    8.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3566    7.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5727    6.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840    7.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840    8.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9977    6.3502    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1752   11.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   11.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.3855    6.3438    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
  3  6  2  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  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (289)
1786

>  <Formula> (289)
C17H17N3Na2O8

>  <MolWeight> (289)
437.31172

>  <Cat> (289)
S3745

>  <Name> (289)
Balsalazide disodium

>  <Synonyms> (289)
N/A

>  <Target> (289)
Immunology & Inflammation related,Interleukins,STAT

>  <Form> (289)
disodium salt dihydrate

>  <CAS> (289)
150399-21-6

>  <URL> (289)
http://selleckchem.com/products/balsalazide-disodium.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/01152511372D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (290)
1797

>  <Formula> (290)
C6H14ClNO5

>  <MolWeight> (290)
215.63206

>  <Cat> (290)
S3694

>  <Name> (290)
Glucosamine hydrochloride

>  <Synonyms> (290)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (290)
Others

>  <Form> (290)
hydrochloride

>  <CAS> (290)
66-84-2

>  <URL> (290)
http://selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
S3729 Iron sucrose.cdx
csChFnd80/01152511372D

 44 39  0  0  0  0  0  0  0  0999 V2000
   10.7681   12.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9806   11.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5557   11.3178    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7681   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1930   12.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9806    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4054   11.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1930   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4054    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179   12.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8303   11.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0428   12.0178    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.8303    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8228    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0352    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6103    6.2300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8228    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2476    6.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0352    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2476    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6725    6.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8849    6.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6725    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0974    6.9300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.8849    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8724    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0848    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6599    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8724    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2972    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0848    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5097    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2972    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5097    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7221    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9345    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7221    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1470    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9345    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.7298    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.0000   28.7298    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  1  1  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  6  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
M  END
>  <Mol_ID> (291)
1805

>  <Formula> (291)
C18H24Fe2O24

>  <MolWeight> (291)
736.05876

>  <Cat> (291)
S3729

>  <Name> (291)
Iron sucrose

>  <Synonyms> (291)
Iron saccharate, Sucroferric oxyhydroxide

>  <Target> (291)
Others

>  <Form> (291)
Iron saccharate

>  <CAS> (291)
8047-67-4

>  <URL> (291)
http://selleckchem.com/products/iron-sucrose.html

$$$$
Rotenone.cdx
csChFnd80/01152511372D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 11 12  2  0  0  0  0
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 14  3  1  0  0  0  0
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 22 23  1  0  0  0  0
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 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
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  5 30  1  6  0  0  0
  4 31  1  6  0  0  0
M  END
>  <Mol_ID> (292)
1806

>  <Formula> (292)
C23H22O6

>  <MolWeight> (292)
394.41718

>  <Cat> (292)
S2348

>  <Name> (292)
Rotenone (Barbasco)

>  <Synonyms> (292)
Barbasco, Dactinol, Paraderil, Rotenon, Rotocide

>  <Target> (292)
Apoptosis related,Mitochondrial Metabolism,Mitophagy,NADPH-oxidase,ROS

>  <Form> (292)
free base

>  <CAS> (292)
83-79-4

>  <URL> (292)
http://selleckchem.com/products/rotenone-barbasco.html

$$$$
S4758 Crocin.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (293)
1818

>  <Formula> (293)
C44H64O24

>  <MolWeight> (293)
976.96456

>  <Cat> (293)
S4758

>  <Name> (293)
Crocin

>  <Synonyms> (293)
Alpha-Crocin, Gardenia Yellow

>  <Target> (293)
Apoptosis related

>  <Form> (293)
free base

>  <CAS> (293)
42553-65-1

>  <URL> (293)
http://selleckchem.com/products/crocin.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/01152511372D

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 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (294)
1819

>  <Formula> (294)
C26H45NO6S

>  <MolWeight> (294)
499.7036

>  <Cat> (294)
S3654

>  <Name> (294)
Tauroursodeoxycholic Acid (TUDCA)

>  <Synonyms> (294)
N/A

>  <Target> (294)
Mitochondrial Metabolism

>  <Form> (294)
free base

>  <CAS> (294)
14605-22-2

>  <URL> (294)
http://selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3939 4'-Methoxyresveratrol.cdx
csChFnd80/01152511372D

 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> (295)
1821

>  <Formula> (295)
C15H14O3

>  <MolWeight> (295)
242.26986

>  <Cat> (295)
S3939

>  <Name> (295)
4'-Methoxyresveratrol

>  <Synonyms> (295)
N/A

>  <Target> (295)
NF-¦ÊB,NLRP3

>  <Form> (295)
free base

>  <CAS> (295)
33626-08-3

>  <URL> (295)
http://selleckchem.com/products/4-methoxyresveratrol.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/01152511372D

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6900    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    7.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    7.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    8.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (296)
1822

>  <Formula> (296)
C16H16O4

>  <MolWeight> (296)
272.29584

>  <Cat> (296)
S3940

>  <Name> (296)
3'-Hydroxypterostilbene

>  <Synonyms> (296)
3'-HPT

>  <Target> (296)
ERK,JNK,p38 MAPK,S6 Kinase

>  <Form> (296)
free base

>  <CAS> (296)
475231-21-1

>  <URL> (296)
http://selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/01152511372D

 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> (297)
1823

>  <Formula> (297)
C15H12O4

>  <MolWeight> (297)
256.25338

>  <Cat> (297)
S3941

>  <Name> (297)
Pinocembrin

>  <Synonyms> (297)
Dihydrochrysin, Galangin flavanone, 5,7-Dihydroxyflavanone

>  <Target> (297)
ADC Cytotoxin,Anti-infection

>  <Form> (297)
free base

>  <CAS> (297)
480-39-7

>  <URL> (297)
http://selleckchem.com/products/pinocembrin.html

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/01152511372D

 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> (298)
1825

>  <Formula> (298)
C11H12O5

>  <MolWeight> (298)
224.20998

>  <Cat> (298)
S3981

>  <Name> (298)
Sinapinic Acid

>  <Synonyms> (298)
Sinapic acid

>  <Target> (298)
ACE,HDAC

>  <Form> (298)
free base

>  <CAS> (298)
530-59-6

>  <URL> (298)
http://selleckchem.com/products/sinapinic-acid.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/01152511372D

 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> (299)
1831

>  <Formula> (299)
C6H13NO4

>  <MolWeight> (299)
163.17172

>  <Cat> (299)
S3839

>  <Name> (299)
1-Deoxynojirimycin

>  <Synonyms> (299)
duvoglustat, moranolin

>  <Target> (299)
Carbohydrate Metabolism

>  <Form> (299)
free base

>  <CAS> (299)
19130-96-2

>  <URL> (299)
http://selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3815 Mogroside V.cdx
csChFnd80/01152511372D

 91 99  0  0  0  0  0  0  0  0999 V2000
   14.3261    3.5449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1333    4.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5640    4.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2701    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8955    3.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1557    5.6495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0882    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6091    5.5706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8470    3.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5190    2.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0318    1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8503    2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6576    4.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4272    6.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9966    6.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9259    6.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6651    7.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7473    4.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5785    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971    3.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3420    7.2589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3632    2.2509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1077    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0385    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7150    7.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4079    8.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1589    1.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5814    6.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0111    2.3071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8868    6.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0677    3.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733    1.6883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2132    8.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    5.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744    4.3553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6141    2.4311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7509    0.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2231    9.0704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9334    4.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1939    6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9207    4.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196    5.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365    3.7366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (300)
1833

>  <Formula> (300)
C60H102O29

>  <MolWeight> (300)
1287.43448

>  <Cat> (300)
S3815

>  <Name> (300)
Mogroside V

>  <Synonyms> (300)
N/A

>  <Target> (300)
Others

>  <Form> (300)
free base

>  <CAS> (300)
88901-36-4

>  <URL> (300)
http://selleckchem.com/products/mogroside-v.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/01152511372D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.2770    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (301)
1834

>  <Formula> (301)
C13H13ClN2O

>  <MolWeight> (301)
248.70812

>  <Cat> (301)
S3817

>  <Name> (301)
Harmine hydrochloride

>  <Synonyms> (301)
Telepathine hydrochloride

>  <Target> (301)
5-HT Receptor,ADC Cytotoxin,DYRK,MAO

>  <Form> (301)
hydrochloride

>  <CAS> (301)
343-27-1

>  <URL> (301)
http://selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/01152511372D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 11  4  2  0  0  0  0
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M  END
>  <Mol_ID> (302)
1835

>  <Formula> (302)
C19H20O5

>  <MolWeight> (302)
328.3591

>  <Cat> (302)
S3819

>  <Name> (302)
Decursinol angelate

>  <Synonyms> (302)
N/A

>  <Target> (302)
PKC

>  <Form> (302)
free base

>  <CAS> (302)
130848-06-5

>  <URL> (302)
http://selleckchem.com/products/decursinol-angelate.html

$$$$
S3820 Dehydroevodiamine hydrochloride.cdx
csChFnd80/01152511372D

 24 27  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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  2  0  0  0  0
 13 15  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
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  7 23  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
>  <Mol_ID> (303)
1836

>  <Formula> (303)
C19H16ClN3O

>  <MolWeight> (303)
337.80284

>  <Cat> (303)
S3820

>  <Name> (303)
Dehydroevodiamine hydrochloride

>  <Synonyms> (303)
N/A

>  <Target> (303)
AChR

>  <Form> (303)
hydrochloride

>  <CAS> (303)
111664-82-5

>  <URL> (303)
http://selleckchem.com/products/dehydroevodiamine-hydrochloride.html

$$$$
S3824 Quercitrin.cdx
csChFnd80/01152511372D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    6.9967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    8.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2821    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9138    6.9902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9175    8.3902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7107   10.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1318    9.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 26 31  1  6  0  0  0
 26 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (304)
1839

>  <Formula> (304)
C21H20O11

>  <MolWeight> (304)
448.3769

>  <Cat> (304)
S3824

>  <Name> (304)
Quercitrin

>  <Synonyms> (304)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (304)
Immunology & Inflammation related

>  <Form> (304)
free base

>  <CAS> (304)
522-12-3

>  <URL> (304)
http://selleckchem.com/products/quercitrin.html

$$$$
S3828 Orcinol glucoside.cdx
csChFnd80/01152511372D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8498    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (305)
1843

>  <Formula> (305)
C13H18O7

>  <MolWeight> (305)
286.27782

>  <Cat> (305)
S3828

>  <Name> (305)
Orcinol glucoside

>  <Synonyms> (305)
Sakakin

>  <Target> (305)
Others

>  <Form> (305)
free base

>  <CAS> (305)
21082-33-7

>  <URL> (305)
http://selleckchem.com/products/orcinol-glucoside.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/01152511372D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (306)
1845

>  <Formula> (306)
C30H18O10

>  <MolWeight> (306)
538.45792

>  <Cat> (306)
S3833

>  <Name> (306)
Amentoflavone

>  <Synonyms> (306)
Didemethyl Ginkgetin

>  <Target> (306)
P450 (e.g. CYP17)

>  <Form> (306)
free base

>  <CAS> (306)
1617-53-4

>  <URL> (306)
http://selleckchem.com/products/amentoflavone.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/01152511372D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (307)
1852

>  <Formula> (307)
C21H20O12

>  <MolWeight> (307)
464.3763

>  <Cat> (307)
S3842

>  <Name> (307)
Isoquercitrin

>  <Synonyms> (307)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (307)
Wnt/beta-catenin

>  <Form> (307)
free base

>  <CAS> (307)
482-35-9

>  <URL> (307)
http://selleckchem.com/products/isoquercitrin.html

$$$$
S3771 Stachydrine.cdx
csChFnd80/01152511372D

 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> (308)
1858

>  <Formula> (308)
C7H13NO2

>  <MolWeight> (308)
143.18362

>  <Cat> (308)
S3771

>  <Name> (308)
Stachydrine

>  <Synonyms> (308)
Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (308)
NF-¦ÊB

>  <Form> (308)
inner salt

>  <CAS> (308)
471-87-4

>  <URL> (308)
http://selleckchem.com/products/stachydrine.html

$$$$
S3773 Tyrosol.cdx
csChFnd80/01152511372D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (309)
1859

>  <Formula> (309)
C8H10O2

>  <MolWeight> (309)
138.1638

>  <Cat> (309)
S3773

>  <Name> (309)
Tyrosol

>  <Synonyms> (309)
4-Hydroxyphenylethanol, 4-Hydroxyphenethyl alcohol, 2-(4-Hydroxyphenyl)ethanol

>  <Target> (309)
NF-¦ÊB

>  <Form> (309)
free base

>  <CAS> (309)
501-94-0

>  <URL> (309)
http://selleckchem.com/products/tyrosol.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/01152511372D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    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
    9.8000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    5.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0213    4.2644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  6  0  0  0
  7 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (310)
1865

>  <Formula> (310)
C19H24ClNO4

>  <MolWeight> (310)
365.85116

>  <Cat> (310)
S3758

>  <Name> (310)
Sinomenine hydrochloride

>  <Synonyms> (310)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (310)
Autophagy,Immunology & Inflammation related

>  <Form> (310)
hydrochloride

>  <CAS> (310)
6080-33-7

>  <URL> (310)
http://selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3783 Echinacoside.cdx
csChFnd80/01152511372D

 55 59  0  0  0  0  0  0  0  0999 V2000
    9.7655    7.3069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4955    6.1066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4383    8.5218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3657    7.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8638    6.1068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7941    4.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8689    8.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7397    9.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6719    8.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5767    7.3146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5623    4.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    3.6771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4391   10.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671    8.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709    9.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9767    7.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070    2.4312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9113    3.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7314   12.1724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5697    9.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6781    8.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4788    1.2519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4070    2.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6101    2.4449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3857   13.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3366   12.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1686    9.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0781    8.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9140    1.2133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7774    0.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0101    2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6632   14.5702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6199   13.3015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6351   10.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    8.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904   10.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7795    9.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2790   14.5334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3646   15.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201   13.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    8.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   10.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1807    9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1055   10.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5804   15.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617   17.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    7.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8912   10.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7824   12.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1782   12.1588    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  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
 12  6  1  6  0  0  0
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  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
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 10 16  1  1  0  0  0
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 19 13  1  1  0  0  0
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 18 24  1  0  0  0  0
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 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
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 22 30  1  1  0  0  0
 24 31  1  1  0  0  0
 24 29  1  0  0  0  0
 25 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  6  0  0  0
 27 35  1  0  0  0  0
 27 36  2  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  6  0  0  0
 32 39  1  0  0  0  0
 32 40  1  1  0  0  0
 33 41  1  1  0  0  0
 33 39  1  0  0  0  0
 35 42  2  0  0  0  0
 36 43  1  0  0  0  0
 37 44  2  0  0  0  0
 37 45  1  0  0  0  0
 39 46  1  6  0  0  0
 40 47  1  0  0  0  0
 42 48  1  0  0  0  0
 42 49  1  0  0  0  0
 43 48  2  0  0  0  0
 44 50  1  0  0  0  0
 45 51  2  0  0  0  0
 48 52  1  0  0  0  0
 50 53  2  0  0  0  0
 50 54  1  0  0  0  0
 51 53  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
>  <Mol_ID> (311)
1869

>  <Formula> (311)
C35H46O20

>  <MolWeight> (311)
786.72774

>  <Cat> (311)
S3783

>  <Name> (311)
Echinacoside

>  <Synonyms> (311)
N/A

>  <Target> (311)
Tyrosinase

>  <Form> (311)
free base

>  <CAS> (311)
82854-37-3

>  <URL> (311)
http://selleckchem.com/products/echinacoside.html

$$$$
S3786 Glabridin.cdx
csChFnd80/01152511372D

 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
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    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
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   11.1241    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  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  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
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 16 18  2  0  0  0  0
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 17 20  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (312)
1871

>  <Formula> (312)
C20H20O4

>  <MolWeight> (312)
324.3704

>  <Cat> (312)
S3786

>  <Name> (312)
Glabridin

>  <Synonyms> (312)
Q-100692, KB-289522, LS-176045

>  <Target> (312)
GABA Receptor,PPAR

>  <Form> (312)
free base

>  <CAS> (312)
59870-68-7

>  <URL> (312)
http://selleckchem.com/products/glabridin.html

$$$$
S3787 Picroside I.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (313)
1872

>  <Formula> (313)
C24H28O11

>  <MolWeight> (313)
492.47252

>  <Cat> (313)
S3787

>  <Name> (313)
Picroside I

>  <Synonyms> (313)
6'-Cinnamoylcatalpol

>  <Target> (313)
Anti-infection

>  <Form> (313)
free base

>  <CAS> (313)
27409-30-9

>  <URL> (313)
http://selleckchem.com/products/picroside-i.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (314)
1878

>  <Formula> (314)
C21H22O9

>  <MolWeight> (314)
418.39398

>  <Cat> (314)
S3930

>  <Name> (314)
Liquiritin

>  <Synonyms> (314)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (314)
AKR1C

>  <Form> (314)
free base

>  <CAS> (314)
551-15-5

>  <URL> (314)
http://selleckchem.com/products/liquiritin.html

$$$$
S3932 Astilbin.cdx
csChFnd80/01152511372D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (315)
1879

>  <Formula> (315)
C21H22O11

>  <MolWeight> (315)
450.39278

>  <Cat> (315)
S3932

>  <Name> (315)
Astilbin

>  <Synonyms> (315)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (315)
Immunology & Inflammation related

>  <Form> (315)
free base

>  <CAS> (315)
29838-67-3

>  <URL> (315)
http://selleckchem.com/products/astilbin.html

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/01152511372D

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  4  9  1  0  0  0  0
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 12 15  1  0  0  0  0
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 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  1  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  6  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 33  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (316)
1884

>  <Formula> (316)
C30H48O4

>  <MolWeight> (316)
472.69972

>  <Cat> (316)
S3837

>  <Name> (316)
Echinocystic acid

>  <Synonyms> (316)
N/A

>  <Target> (316)
Immunology & Inflammation related

>  <Form> (316)
free base

>  <CAS> (316)
510-30-5

>  <URL> (316)
http://selleckchem.com/products/echinocystic-acid.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/01152511372D

 72 78  0  0  0  0  0  0  0  0999 V2000
    6.0656    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6408    3.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6415    2.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8543    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4280    4.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    8.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0642    6.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2770    5.6013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4891    6.3019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4884    7.7019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7004    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    7.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2121   10.9181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   10.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   10.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0618   10.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   12.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2732   13.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6049   12.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272   13.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037   14.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2724   14.4213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0597   15.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8476   14.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   13.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.7599   19.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   19.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   20.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718   16.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868   14.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5678   15.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9448   16.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8408   15.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3598   13.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9829   13.5223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5019   12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3979   11.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2559   12.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2178   15.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4257   17.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513   18.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   13.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253    9.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   16.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   15.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946   17.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   11.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   11.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   13.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   15.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    9.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  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
  3  7  1  1  0  0  0
  4  8  1  1  0  0  0
  5  9  1  6  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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 15 16  1  0  0  0  0
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 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  6  0  0  0
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 15 21  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 23 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 53 54  1  0  0  0  0
 52 53  1  1  0  0  0
 51 55  1  6  0  0  0
 50 56  1  1  0  0  0
 49 57  1  6  0  0  0
 48 46  1  1  0  0  0
 40 46  1  0  0  0  0
 44 58  1  0  0  0  0
 34 40  1  0  0  0  0
 39 59  1  1  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 36 62  1  1  0  0  0
 25 63  1  1  0  0  0
 28 22  1  6  0  0  0
 13 22  1  0  0  0  0
 14 11  1  1  0  0  0
  2 11  1  0  0  0  0
 35 64  1  1  0  0  0
 40 65  1  1  0  0  0
 31 66  1  6  0  0  0
 38 67  1  6  0  0  0
 27 68  1  6  0  0  0
 30 69  1  1  0  0  0
 34 70  1  6  0  0  0
 13 71  1  1  0  0  0
  2 72  1  1  0  0  0
M  END
>  <Mol_ID> (317)
1892

>  <Formula> (317)
C48H82O18

>  <MolWeight> (317)
947.15388

>  <Cat> (317)
S3811

>  <Name> (317)
Ginsenoside Re

>  <Synonyms> (317)
Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (317)
Beta Amyloid,JNK,NF-¦ÊB

>  <Form> (317)
free base

>  <CAS> (317)
52286-59-6

>  <URL> (317)
http://selleckchem.com/products/ginsenoside-re.html

$$$$
S3888 3,4`,5-Trimethoxy-trans-stilbene.cdx
csChFnd80/01152511372D

 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
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   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
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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
  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> (318)
1897

>  <Formula> (318)
C17H18O3

>  <MolWeight> (318)
270.32302

>  <Cat> (318)
S3888

>  <Name> (318)
3,4',5-Trimethoxy-trans-stilbene

>  <Synonyms> (318)
MR-3

>  <Target> (318)
p38 MAPK

>  <Form> (318)
free base

>  <CAS> (318)
22255-22-7

>  <URL> (318)
http://selleckchem.com/products/3-4-5-trimethoxy-trans-stilbene.html

$$$$
S3883 Protopine.cdx
csChFnd80/01152511372D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5804    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6425    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  1  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (319)
1906

>  <Formula> (319)
C20H19NO5

>  <MolWeight> (319)
353.36856

>  <Cat> (319)
S3883

>  <Name> (319)
Protopine

>  <Synonyms> (319)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (319)
ADC Cytotoxin,Calcium Channel

>  <Form> (319)
free base

>  <CAS> (319)
130-86-9

>  <URL> (319)
http://selleckchem.com/products/protopine.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/01152511372D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.1689    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (320)
1909

>  <Formula> (320)
C7H8ClNO2

>  <MolWeight> (320)
173.59692

>  <Cat> (320)
S3802

>  <Name> (320)
Trigonelline Hydrochloride

>  <Synonyms> (320)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Gynesine Hydrochloride

>  <Target> (320)
Bacterial

>  <Form> (320)
chloride

>  <CAS> (320)
6138-41-6

>  <URL> (320)
http://selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/01152511372D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4863    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2189    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6993    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9441    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3493    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <Mol_ID> (321)
1911

>  <Formula> (321)
C24H26O6

>  <MolWeight> (321)
410.45964

>  <Cat> (321)
S3804

>  <Name> (321)
Alpha-Mangostin

>  <Synonyms> (321)
N/A

>  <Target> (321)
Dehydrogenase,STING

>  <Form> (321)
free base

>  <CAS> (321)
6147-11-1

>  <URL> (321)
http://selleckchem.com/products/alpha-mangostin.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/01152511372D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4961    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    2.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9207    5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.5216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1392    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    6.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3637    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    3.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6432    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0895    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5691    3.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5682    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2015    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13  7  1  1  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
 22 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (322)
1913

>  <Formula> (322)
C19H18O11

>  <MolWeight> (322)
422.33962

>  <Cat> (322)
S3808

>  <Name> (322)
Mangiferin

>  <Synonyms> (322)
Alpizarin, Chinomin, Hedysarid

>  <Target> (322)
NF-¦ÊB,Nrf2

>  <Form> (322)
free base

>  <CAS> (322)
4773-96-0

>  <URL> (322)
http://selleckchem.com/products/mangiferin.html

$$$$
S3919 Hederacoside C.cdx
csChFnd80/01152511372D

 88 97  0  0  0  0  0  0  0  0999 V2000
   16.9748   15.5993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7467   16.3117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9748   14.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1172   14.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1418   16.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5428   15.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7467   17.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7467   13.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0926   13.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3945   15.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1418   17.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5428   14.2970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3512   16.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9748   18.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3579   13.0321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3512   13.5604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6410   12.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1847   15.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2625   19.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5912   11.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3637   15.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9298   11.2140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7652   13.4129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5707   15.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9931   13.5604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1847   11.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1144    9.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8954   14.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9931   14.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5140   10.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0355    6.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2831    7.5907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3449   11.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.0962    5.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3162    5.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8349    1.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262    6.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8080   14.8253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 37  1  1  0  0  0
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 60 64  1  0  0  0  0
 61 65  1  0  0  0  0
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M  END
>  <Mol_ID> (323)
1918

>  <Formula> (323)
C59H96O26

>  <MolWeight> (323)
1221.37794

>  <Cat> (323)
S3919

>  <Name> (323)
Hederacoside C

>  <Synonyms> (323)
Kalopanaxsaponin B

>  <Target> (323)
Others

>  <Form> (323)
free base

>  <CAS> (323)
14216-03-6

>  <URL> (323)
http://selleckchem.com/products/hederacoside-c.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/01152511372D

 58 65  0  0  0  0  0  0  0  0999 V2000
    9.6984    9.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4740    8.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9007    8.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4602    9.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984   10.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    7.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2549    9.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    9.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9007    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   11.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    6.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2584    6.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480   10.6287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4779    8.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6659    7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1859    5.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4140   11.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9684   12.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9079   12.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7459   13.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2364   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2474    2.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4215    4.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    6.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6298    8.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085   13.8162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5399   14.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    2.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2474    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6339    4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4197    9.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0266   14.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6441    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1841   15.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448   15.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2132    6.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 55  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 56  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
 15 23  1  0  0  0  0
 24 17  1  1  0  0  0
 18 25  1  1  0  0  0
 21 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  6  0  0  0
 23 27  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  1  0  0  0
 35 42  1  1  0  0  0
 35 40  1  0  0  0  0
 36 43  1  0  0  0  0
 36 44  1  6  0  0  0
 37 45  1  0  0  0  0
 38 46  1  1  0  0  0
 38 39  1  0  0  0  0
 40 47  1  6  0  0  0
 41 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  1  0  0  0
 45 49  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  1  0  0  0  0
 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (324)
1919

>  <Formula> (324)
C41H68O14

>  <MolWeight> (324)
784.97022

>  <Cat> (324)
S3901

>  <Name> (324)
Astragaloside IV

>  <Synonyms> (324)
AST-IV, AS-IV

>  <Target> (324)
Akt,ERK,JNK,mTOR,NF-¦ÊB

>  <Form> (324)
free base

>  <CAS> (324)
84687-43-4

>  <URL> (324)
http://selleckchem.com/products/sastragaloside-iv.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/01152511372D

 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> (325)
1923

>  <Formula> (325)
C8H8O5

>  <MolWeight> (325)
184.14612

>  <Cat> (325)
S3790

>  <Name> (325)
Methyl gallate

>  <Synonyms> (325)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (325)
Immunology & Inflammation related

>  <Form> (325)
free base

>  <CAS> (325)
99-24-1

>  <URL> (325)
http://selleckchem.com/products/methyl-gallate.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/01152511372D

 69 75  0  0  0  0  0  0  0  0999 V2000
   13.4161    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1667    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4161    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923    8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    6.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9275    8.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   10.6190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733    9.8628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2069    8.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    7.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9275    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    7.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   11.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2069   10.3669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0472    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    6.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5156    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164   11.6691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2819    6.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6796   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9818   11.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3984   12.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    5.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2819    7.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   13.7749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9793   10.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    4.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    6.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    8.4162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (326)
1932

>  <Formula> (326)
C48H82O18

>  <MolWeight> (326)
947.15388

>  <Cat> (326)
S3931

>  <Name> (326)
Ginsenoside Rd

>  <Synonyms> (326)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (326)
Calcium Channel,COX,NF-¦ÊB,NOS,P450 (e.g. CYP17)

>  <Form> (326)
free base

>  <CAS> (326)
52705-93-8

>  <URL> (326)
http://selleckchem.com/products/ginsenoside-rd.html

$$$$
S3765 Picroside II.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (327)
1933

>  <Formula> (327)
C23H28O13

>  <MolWeight> (327)
512.46062

>  <Cat> (327)
S3765

>  <Name> (327)
Picroside II

>  <Synonyms> (327)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (327)
Immunology & Inflammation related

>  <Form> (327)
free base

>  <CAS> (327)
39012-20-9

>  <URL> (327)
http://selleckchem.com/products/picroside-ii.html

$$$$
KY02111.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (328)
1941

>  <Formula> (328)
C18H17ClN2O3S

>  <MolWeight> (328)
376.85718

>  <Cat> (328)
S7096

>  <Name> (328)
KY02111

>  <Synonyms> (328)
N/A

>  <Target> (328)
Wnt/beta-catenin

>  <Form> (328)
free base

>  <CAS> (328)
1118807-13-8

>  <URL> (328)
http://selleckchem.com/products/ky02111.html

$$$$
EPZ004777.cdx
csChFnd80/01152511372D

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   20.7459   10.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5277   11.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5162   12.6798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  4 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  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 23  1  0  0  0  0
 26 28  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  6  0  0  0
 23 19  1  1  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 32  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (329)
1948

>  <Formula> (329)
C28H41N7O4

>  <MolWeight> (329)
539.66964

>  <Cat> (329)
S7353

>  <Name> (329)
EPZ004777

>  <Synonyms> (329)
N/A

>  <Target> (329)
Apoptosis related,DOT1,Histone Methyltransferase

>  <Form> (329)
free base

>  <CAS> (329)
1338466-77-5

>  <URL> (329)
http://selleckchem.com/products/epz004777.html

$$$$
PP1.cdx
csChFnd80/01152511372D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6833    8.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    7.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   10.2356    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
  7 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
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (330)
1950

>  <Formula> (330)
C16H19N5

>  <MolWeight> (330)
281.35556

>  <Cat> (330)
S7060

>  <Name> (330)
PP1

>  <Synonyms> (330)
AGL 1872, EI 275

>  <Target> (330)
Src

>  <Form> (330)
free base

>  <CAS> (330)
172889-26-8

>  <URL> (330)
http://selleckchem.com/products/pp1.html

$$$$
SANT-1.cdx
csChFnd80/01152511372D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.2364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5815    5.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3162    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894    4.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9689    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2554   11.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   13.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   13.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   14.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   15.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   15.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  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
 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 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (331)
1957

>  <Formula> (331)
C23H27N5

>  <MolWeight> (331)
373.49398

>  <Cat> (331)
S7092

>  <Name> (331)
SANT-1

>  <Synonyms> (331)
N/A

>  <Target> (331)
Hedgehog/Smoothened

>  <Form> (331)
free base

>  <CAS> (331)
304909-07-7

>  <URL> (331)
http://selleckchem.com/products/sant-1.html

$$$$
RKI-1447.cdx
csChFnd80/01152511372D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    4.4834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    3.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684    4.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5415    3.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7183    5.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4645    4.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8377    4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2878    3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6609    3.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5839    4.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1338    5.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7607    5.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0568    6.5160    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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (332)
1961

>  <Formula> (332)
C16H14N4O2S

>  <MolWeight> (332)
326.37296

>  <Cat> (332)
S7195

>  <Name> (332)
RKI-1447

>  <Synonyms> (332)
N/A

>  <Target> (332)
ROCK

>  <Form> (332)
free base

>  <CAS> (332)
1342278-01-6

>  <URL> (332)
http://selleckchem.com/products/rki-1447.html

$$$$
S3872 Guaiacol.cdx
csChFnd80/01152511372D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4266    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.0978    0.0000 C   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
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (333)
1967

>  <Formula> (333)
C7H8O2

>  <MolWeight> (333)
124.13722

>  <Cat> (333)
S3872

>  <Name> (333)
Guaiacol

>  <Synonyms> (333)
o-methoxyphenol, 2-hydroxyanisole, O-methylcatechol

>  <Target> (333)
COX,NF-¦ÊB

>  <Form> (333)
free base

>  <CAS> (333)
90-05-1

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

$$$$
S3906 2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside.cdx
csChFnd80/01152511372D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8497    3.5000    0.0000 C   0  0  1  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
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    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
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   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   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
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (334)
1968

>  <Formula> (334)
C20H22O9

>  <MolWeight> (334)
406.38328

>  <Cat> (334)
S3906

>  <Name> (334)
Astragalus polyphenols

>  <Synonyms> (334)
N/A

>  <Target> (334)
Immunology & Inflammation related

>  <Form> (334)
free base

>  <CAS> (334)
82373-94-2

>  <URL> (334)
http://selleckchem.com/products/astragalus-polyphenols.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/01152511372D

 59 64  0  0  0  0  0  0  0  0999 V2000
    4.8233   10.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0421    9.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6045    9.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8009   11.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   10.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0421    8.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421   11.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    8.2409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4154   10.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   11.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974   12.4693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2386   11.7632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5837    9.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2929   15.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3822   10.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5297   11.9565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5115   16.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989    9.6156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1690   10.7005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3027   13.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3960    9.5264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2483    8.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662   10.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9905    8.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8429    7.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    8.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    6.8437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   13.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9324    4.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7421    3.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    3.4600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7399    2.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1787    2.0853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3437    4.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 41  1  6  0  0  0
  1  2  1  0  0  0  0
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  2  7  1  1  0  0  0
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  4 11  1  0  0  0  0
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  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 43  1  1  0  0  0
 13 20  1  0  0  0  0
 15 44  1  6  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  1  0  0  0
 21 25  1  1  0  0  0
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 24 27  1  0  0  0  0
 24 59  1  0  0  0  0
 28 26  1  1  0  0  0
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 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  6  0  0  0
 32 56  2  0  0  0  0
 33 36  1  0  0  0  0
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 34 38  1  1  0  0  0
 34 36  1  0  0  0  0
 36 39  1  6  0  0  0
 37 40  1  0  0  0  0
 45 44  1  1  0  0  0
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 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
>  <Mol_ID> (335)
1974

>  <Formula> (335)
C42H72O14

>  <MolWeight> (335)
801.01268

>  <Cat> (335)
S3923

>  <Name> (335)
Ginsenoside Rg1

>  <Synonyms> (335)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (335)
Beta Amyloid,NF-¦ÊB

>  <Form> (335)
free base

>  <CAS> (335)
22427-39-0

>  <URL> (335)
http://selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/01152511372D

 81 88  0  0  0  0  0  0  0  0999 V2000
   13.1660    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    7.8581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9531    7.9204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1660   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6332    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997    9.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9531    6.5103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7197    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    9.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997   10.6984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6332   10.0040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0696    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023    6.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 44 53  1  0  0  0  0
 44 54  1  0  0  0  0
 45 55  1  6  0  0  0
 47 56  1  0  0  0  0
 48 57  1  6  0  0  0
 49 58  1  0  0  0  0
 53 59  1  0  0  0  0
 54 60  1  0  0  0  0
 54 61  1  6  0  0  0
 62 58  1  1  0  0  0
 59 63  1  0  0  0  0
 59 64  1  1  0  0  0
 60 65  1  1  0  0  0
 60 63  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 63 68  1  6  0  0  0
 64 69  1  0  0  0  0
 66 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  6  0  0  0
 70 73  1  0  0  0  0
 70 74  1  1  0  0  0
 71 75  1  1  0  0  0
 71 73  1  0  0  0  0
 73 76  1  6  0  0  0
 74 77  1  0  0  0  0
M  END
>  <Mol_ID> (336)
1975

>  <Formula> (336)
C54H92O23

>  <MolWeight> (336)
1109.29448

>  <Cat> (336)
S3924

>  <Name> (336)
Ginsenoside Rb1

>  <Synonyms> (336)
Gypenoside ¢ó

>  <Target> (336)
ATPase,IFN,IRAK,NF-¦ÊB,NOS,TLR,TNF-alpha

>  <Form> (336)
free base

>  <CAS> (336)
41753-43-9

>  <URL> (336)
http://selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3868 Harmine.cdx
csChFnd80/01152511372D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (337)
1982

>  <Formula> (337)
C13H12N2O

>  <MolWeight> (337)
212.24718

>  <Cat> (337)
S3868

>  <Name> (337)
Harmine

>  <Synonyms> (337)
Telepathine

>  <Target> (337)
MAO,PPAR

>  <Form> (337)
free base

>  <CAS> (337)
442-51-3

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

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/01152511372D

 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> (338)
1983

>  <Formula> (338)
C8H8O4

>  <MolWeight> (338)
168.14672

>  <Cat> (338)
S3869

>  <Name> (338)
Methyl protocatechuate

>  <Synonyms> (338)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester; Protocatechuic Acid Methyl Ester

>  <Target> (338)
Others

>  <Form> (338)
free base

>  <CAS> (338)
2150-43-8

>  <URL> (338)
http://selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3850 Glucosamine sulfate.cdx
csChFnd80/01152511372D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.9139    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.1413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.1413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (339)
1986

>  <Formula> (339)
C6H15NO9S

>  <MolWeight> (339)
277.2496

>  <Cat> (339)
S3850

>  <Name> (339)
Glucosamine sulfate

>  <Synonyms> (339)
D-Glucosaminesulfate, D-Glucosamine sulphate

>  <Target> (339)
Others

>  <Form> (339)
sulfate

>  <CAS> (339)
29031-19-4

>  <URL> (339)
http://selleckchem.com/products/glucosamine-sulfate.html

$$$$
S3855 Ethyl ferulate.cdx
csChFnd80/01152511372D

 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> (340)
1989

>  <Formula> (340)
C12H14O4

>  <MolWeight> (340)
222.23716

>  <Cat> (340)
S3855

>  <Name> (340)
Ethyl ferulate

>  <Synonyms> (340)
Ferulic acid ethyl ester, Ethyl 4'-hydroxy-3'-methoxycinnamate, Ethyl 3-(4-hydroxy-3-methoxyphenyl)acrylate

>  <Target> (340)
Others

>  <Form> (340)
free base

>  <CAS> (340)
4046-02-0

>  <URL> (340)
http://selleckchem.com/products/ethyl-ferulate.html

$$$$
S3899 Hederagenin.cdx
csChFnd80/01152511372D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2610    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2610    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    7.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0731    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0731    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    6.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    4.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8698    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8762    5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    2.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4272    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    5.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8453    4.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1771    6.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9889   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4031   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    2.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2239    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    2.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7277    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004    5.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    3.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    1.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  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
  8 36  1  6  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 18  1  1  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  1  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 23  1  0  0  0  0
 20 28  1  0  0  0  0
 20 37  1  6  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (341)
1999

>  <Formula> (341)
C30H48O4

>  <MolWeight> (341)
472.69972

>  <Cat> (341)
S3899

>  <Name> (341)
Hederagenin

>  <Synonyms> (341)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (341)
COX,NF-¦ÊB,NOS

>  <Form> (341)
free base

>  <CAS> (341)
465-99-6

>  <URL> (341)
http://selleckchem.com/products/hederagenin.html

$$$$
S3902 Ursonic acid.cdx
csChFnd80/01152511372D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.3088    5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    4.1066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0606    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5210    6.2233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    3.4192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7330    5.5359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8484    4.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    2.0081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4242    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    6.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5652    4.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    7.6526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5210    3.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9452    6.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    3.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0225    3.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    8.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9452    7.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9583    4.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    8.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    9.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    4.8303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.7499    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
 10  1  2  0  0  0  0
  3  2  1  0  0  0  0
 13  2  1  0  0  0  0
  2 26  1  6  0  0  0
 14  3  1  0  0  0  0
  3 28  1  1  0  0  0
  3  7  1  0  0  0  0
  6  4  1  0  0  0  0
 12  4  1  0  0  0  0
  4 34  1  1  0  0  0
  5  7  1  0  0  0  0
  8  5  1  0  0  0  0
 18  5  1  0  0  0  0
  5 29  1  1  0  0  0
  6 11  1  1  0  0  0
 16  6  1  0  0  0  0
 20  6  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  6  0  0  0
  9  8  1  0  0  0  0
  8 35  1  6  0  0  0
 19  8  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 17  9  1  0  0  0  0
 15 10  1  0  0  0  0
 22 11  2  0  0  0  0
 27 11  1  0  0  0  0
 23 12  1  0  0  0  0
 12 32  1  1  0  0  0
 13 16  1  0  0  0  0
 19 14  1  0  0  0  0
 17 21  1  0  0  0  0
 25 17  2  0  0  0  0
 21 18  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 23 33  1  6  0  0  0
M  END
>  <Mol_ID> (342)
2001

>  <Formula> (342)
C30H46O3

>  <MolWeight> (342)
454.68444

>  <Cat> (342)
S3902

>  <Name> (342)
Ursonic acid

>  <Synonyms> (342)
Prunol, Malol, beta-Ursolic acid, NSC4060, CCRIS 7123, TOS-BB-0966, 3-beta-hydroxyurs-12-en-28-oic acid

>  <Target> (342)
Others

>  <Form> (342)
free base

>  <CAS> (342)
6246-46-4

>  <URL> (342)
http://selleckchem.com/products/ursonic-acid.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/01152511372D

 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> (343)
2004

>  <Formula> (343)
C20H30O3

>  <MolWeight> (343)
318.4504

>  <Cat> (343)
S3905

>  <Name> (343)
Iso-Steviol

>  <Synonyms> (343)
N/A

>  <Target> (343)
Others

>  <Form> (343)
free base

>  <CAS> (343)
27975-19-5

>  <URL> (343)
http://selleckchem.com/products/iso-steviol.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/01152511372D

 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> (344)
2006

>  <Formula> (344)
C10H12O2

>  <MolWeight> (344)
164.20108

>  <Cat> (344)
S4761

>  <Name> (344)
Thymoquinone

>  <Synonyms> (344)
N/A

>  <Target> (344)
Immunology & Inflammation related

>  <Form> (344)
free base

>  <CAS> (344)
490-91-5

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

$$$$
S3816 Dehydroevodiamine.cdx
csChFnd80/01152511372D

 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> (345)
2007

>  <Formula> (345)
C19H15N3O

>  <MolWeight> (345)
301.3419

>  <Cat> (345)
S3816

>  <Name> (345)
Dehydroevodiamine

>  <Synonyms> (345)
DHED

>  <Target> (345)
COX,NF-¦ÊB,PGES,ROS

>  <Form> (345)
inner salt

>  <CAS> (345)
67909-49-3

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

$$$$
S4809 3-Indolepropionic acid.cdx
csChFnd80/01152511372D

 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> (346)
2012

>  <Formula> (346)
C11H11NO2

>  <MolWeight> (346)
189.21054

>  <Cat> (346)
S4809

>  <Name> (346)
3-Indolepropionic acid

>  <Synonyms> (346)
indole-3-propionic acid, Indolepropionic acid

>  <Target> (346)
Others

>  <Form> (346)
free base

>  <CAS> (346)
830-96-6

>  <URL> (346)
http://selleckchem.com/products/3-indolepropionic-acid.html

$$$$
S4785 Nicotinamide N-oxide.cdx
csChFnd80/01152511372D

 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> (347)
2019

>  <Formula> (347)
C6H6N2O2

>  <MolWeight> (347)
138.12404

>  <Cat> (347)
S4785

>  <Name> (347)
Nicotinamide N-oxide

>  <Synonyms> (347)
Nicotinamide 1-oxide, 1-oxynicotinamide, 1-Oxy-nicotinamide

>  <Target> (347)
CXCR

>  <Form> (347)
free base

>  <CAS> (347)
1986-81-8

>  <URL> (347)
http://selleckchem.com/products/nicotinamide-n-oxide.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/01152511372D

 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
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M  END
>  <Mol_ID> (348)
2022

>  <Formula> (348)
C10H12O2

>  <MolWeight> (348)
164.20108

>  <Cat> (348)
S4771

>  <Name> (348)
¦Â-thujaplicin

>  <Synonyms> (348)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (348)
DNA Methyltransferase

>  <Form> (348)
free base

>  <CAS> (348)
499-44-5

>  <URL> (348)
http://selleckchem.com/products/beta-thujaplicin.html

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (349)
2034

>  <Formula> (349)
C15H12O2

>  <MolWeight> (349)
224.25458

>  <Cat> (349)
S4763

>  <Name> (349)
4-Hydroxychalcone

>  <Synonyms> (349)
P-Cinnamoylphenol

>  <Target> (349)
NF-¦ÊB

>  <Form> (349)
free base

>  <CAS> (349)
20426-12-4

>  <URL> (349)
http://selleckchem.com/products/4-hydroxychalcone.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/01152511372D

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 82 92  1  0  0  0  0
 83 93  1  0  0  0  0
 83 94  2  0  0  0  0
 85 95  1  0  0  0  0
 86 96  2  0  0  0  0
 87 97  1  0  0  0  0
 87 98  1  0  0  0  0
 88 99  1  0  0  0  0
 88 97  2  0  0  0  0
 89100  2  0  0  0  0
 90101  1  0  0  0  0
 91102  1  0  0  0  0
 91103  1  0  0  0  0
 92104  1  0  0  0  0
 92102  2  0  0  0  0
 93105  1  0  0  0  0
 93106  2  0  0  0  0
 95107  2  0  0  0  0
 95108  1  0  0  0  0
 96109  1  0  0  0  0
 96107  1  0  0  0  0
 97110  1  0  0  0  0
100111  1  0  0  0  0
100112  1  0  0  0  0
101113  1  0  0  0  0
101111  2  0  0  0  0
102114  1  0  0  0  0
105115  2  0  0  0  0
106116  1  0  0  0  0
107117  1  0  0  0  0
111118  1  0  0  0  0
115119  1  0  0  0  0
115120  1  0  0  0  0
116121  1  0  0  0  0
116119  2  0  0  0  0
119122  1  0  0  0  0
M  END
>  <Mol_ID> (350)
2042

>  <Formula> (350)
C76H52O46

>  <MolWeight> (350)
1701.19848

>  <Cat> (350)
S3951

>  <Name> (350)
Tannic acid

>  <Synonyms> (350)
Gallotannic acid

>  <Target> (350)
CXCR

>  <Form> (350)
free base

>  <CAS> (350)
1401-55-4

>  <URL> (350)
http://selleckchem.com/products/tannic-acid.html

$$$$
S3980 Pyridoxine.cdx
csChFnd80/01152511372D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6436    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317    2.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    0.0045    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 12  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (351)
2048

>  <Formula> (351)
C8H11NO3

>  <MolWeight> (351)
169.17784

>  <Cat> (351)
S3980

>  <Name> (351)
Pyridoxine

>  <Synonyms> (351)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (351)
Vitamin

>  <Form> (351)
free base

>  <CAS> (351)
65-23-6

>  <URL> (351)
http://selleckchem.com/products/pyridoxine.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/01152511372D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2085    1.6794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9567    2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.2839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839    1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    3.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (352)
2064

>  <Formula> (352)
C8H14O2S2

>  <MolWeight> (352)
206.32556

>  <Cat> (352)
S3996

>  <Name> (352)
Thioctic acid

>  <Synonyms> (352)
DL-¦Á-Lipoic Acid

>  <Target> (352)
Others

>  <Form> (352)
free base

>  <CAS> (352)
1077-28-7

>  <URL> (352)
http://selleckchem.com/products/thioctic-acid.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/01152511372D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  3 10  1  1  0  0  0
M  END
>  <Mol_ID> (353)
2066

>  <Formula> (353)
C8H14O2S2

>  <MolWeight> (353)
206.32556

>  <Cat> (353)
S3998

>  <Name> (353)
(+)-¦Á-Lipoic acid

>  <Synonyms> (353)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (353)
LTR,NF-¦ÊB

>  <Form> (353)
free base

>  <CAS> (353)
1200-22-2

>  <URL> (353)
http://selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S3879 kaempferide.cdx
csChFnd80/01152511372D

 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> (354)
2076

>  <Formula> (354)
C16H12O6

>  <MolWeight> (354)
300.26288

>  <Cat> (354)
S3879

>  <Name> (354)
Kaempferide

>  <Synonyms> (354)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (354)
EGFR

>  <Form> (354)
free base

>  <CAS> (354)
491-54-3

>  <URL> (354)
http://selleckchem.com/products/kaempferide.html

$$$$
S3843 Madecassoside.cdx
csChFnd80/01152511372D

 71 78  0  0  0  0  0  0  0  0999 V2000
    9.6787   16.8703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4117   17.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6787   15.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7807   16.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378   17.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   16.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117   18.9719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4117   14.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7302   14.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359   16.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378   18.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   15.4482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0577   17.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787   19.6574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3087   19.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9419   14.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0577   14.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4072   14.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571   16.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787   21.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9419   12.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1526   14.7113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8571   15.4482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0577   13.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197   16.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1601   11.9054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3673   14.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1526   16.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   14.7739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8571   12.6355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1601   10.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3739   12.6062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5774   14.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   13.3465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4515   15.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   16.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571   11.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9500    9.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5833   11.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515   12.6355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2258   14.7739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9500    8.4090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2258   13.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   15.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7351    7.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1633    7.7085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   12.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7351    6.3088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1633    6.3116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3787    8.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9467    5.6092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5170    5.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3780    5.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9467    4.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3003    6.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7343    3.5075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7343    2.1018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5218    4.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5156    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9465    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    3.5115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2888    2.1065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5156    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1007    4.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    1.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571   14.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   12.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389   18.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606   11.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   11.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   10.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  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
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  2  7  1  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
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  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  8 12  1  0  0  0  0
 16  9  1  1  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 14 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
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 17 24  1  0  0  0  0
 17 25  1  1  0  0  0
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 21 26  1  0  0  0  0
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 22 28  1  6  0  0  0
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 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
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 30 37  1  1  0  0  0
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 35 41  1  0  0  0  0
 42 38  1  1  0  0  0
 40 43  1  0  0  0  0
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 40 70  1  1  0  0  0
 41 44  1  6  0  0  0
 41 43  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  1  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  1  0  0  0
 57 59  1  0  0  0  0
 57 60  1  6  0  0  0
 58 61  1  0  0  0  0
 59 62  1  0  0  0  0
 59 63  1  6  0  0  0
 61 64  1  6  0  0  0
 61 62  1  0  0  0  0
 62 65  1  1  0  0  0
 69 71  1  0  0  0  0
M  END
>  <Mol_ID> (355)
2081

>  <Formula> (355)
C48H78O20

>  <MolWeight> (355)
975.12092

>  <Cat> (355)
S3843

>  <Name> (355)
Madecassoside

>  <Synonyms> (355)
Asiaticoside A

>  <Target> (355)
Others

>  <Form> (355)
free base

>  <CAS> (355)
34540-22-2

>  <URL> (355)
http://selleckchem.com/products/madecassoside.html

$$$$
S4990 TBHQ.cdx
csChFnd80/01152511372D

 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> (356)
2087

>  <Formula> (356)
C10H14O2

>  <MolWeight> (356)
166.21696

>  <Cat> (356)
S4990

>  <Name> (356)
TBHQ

>  <Synonyms> (356)
Tert-butylhydroquinone

>  <Target> (356)
Nrf2

>  <Form> (356)
free base

>  <CAS> (356)
1948-33-0

>  <URL> (356)
http://selleckchem.com/products/tbhq.html

$$$$
S4952 Fumaric acid.cdx
csChFnd80/01152511372D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (357)
2117

>  <Formula> (357)
C4H4O4

>  <MolWeight> (357)
116.07216

>  <Cat> (357)
S4952

>  <Name> (357)
Fumaric acid

>  <Synonyms> (357)
2-Butenedioic acid, Trans-Butenedioic acid, Allomaleic acid, Boletic acid, Donitic acid, Lichenic acid, Fumarate

>  <Target> (357)
Others

>  <Form> (357)
free base

>  <CAS> (357)
110-17-8

>  <URL> (357)
http://selleckchem.com/products/fumaric-acid.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/01152511372D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.1163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2721    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6395    4.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    0.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
M  END
>  <Mol_ID> (358)
2118

>  <Formula> (358)
C18H16O7

>  <MolWeight> (358)
344.31544

>  <Cat> (358)
S4953

>  <Name> (358)
Usnic acid

>  <Synonyms> (358)
Usniacin

>  <Target> (358)
Akt,ERK

>  <Form> (358)
free base

>  <CAS> (358)
125-46-2

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

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/01152511372D

 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> (359)
2136

>  <Formula> (359)
C10H13N5O

>  <MolWeight> (359)
219.24312

>  <Cat> (359)
S4884

>  <Name> (359)
Trans-Zeatin

>  <Synonyms> (359)
(E)-Zeatin

>  <Target> (359)
ERK,JNK,MMP,p38 MAPK

>  <CAS> (359)
1637-39-4

>  <URL> (359)
http://selleckchem.com/products/trans-zeatin.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/01152511372D

 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> (360)
2167

>  <Formula> (360)
C15H12O2

>  <MolWeight> (360)
224.25458

>  <Cat> (360)
S4937

>  <Name> (360)
4'-Hydroxychalcone

>  <Synonyms> (360)
P-Cinnamoylphenol

>  <Target> (360)
NF-¦ÊB

>  <Form> (360)
free base

>  <CAS> (360)
2657-25-2

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

$$$$
Sodium valproate.cdx
csChFnd80/01152511372D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (361)
2172

>  <Formula> (361)
C8H15NaO2

>  <MolWeight> (361)
166.19327

>  <Cat> (361)
S1168

>  <Name> (361)
Valproic Acid (NSC 93819) sodium salt

>  <Synonyms> (361)
Sodium valproate,NSC 93819,2-Propylpentanoic Acid

>  <Target> (361)
Autophagy,GABA Receptor,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (361)
Sodium salt

>  <CAS> (361)
1069-66-5

>  <URL> (361)
http://selleckchem.com/products/Sodium-valproate.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/01152511372D

 68 74  0  0  0  0  0  0  0  0999 V2000
    6.9238    8.9622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0285    9.6191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6762    9.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9525    7.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666   10.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475   11.0288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3238    9.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285    8.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    8.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6762   11.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334    6.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3713   11.4669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8666   11.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2000   10.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    7.5525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    9.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   10.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0953   13.2859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8666   13.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    6.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    9.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    3.4667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.4478   13.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    7.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0476    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3620    4.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   15.7428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2954   12.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    6.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    1.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192    1.3717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2001    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4478   15.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572   16.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6475   12.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    2.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2001    1.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4764    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    4.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1905   16.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1525   18.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0000   16.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6477   11.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    3.4667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4285    1.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    1.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4953   18.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6000   16.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572   19.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9905   12.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2856   10.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4285    4.1907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6191    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2475   19.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0954   18.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6191    3.5811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4285    5.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7999    4.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    8.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4953    6.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7430   12.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5191    4.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 64  1  6  0  0  0
  4 11  1  0  0  0  0
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  6 13  1  0  0  0  0
  6 65  1  1  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
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 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 14  1  1  0  0  0
 13 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 66  1  6  0  0  0
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 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
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 40 48  1  0  0  0  0
 40 49  1  1  0  0  0
 41 50  1  6  0  0  0
 43 51  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  1  0  0  0
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M  END
>  <Mol_ID> (362)
2175

>  <Formula> (362)
C47H80O18

>  <MolWeight> (362)
933.1273

>  <Cat> (362)
S3785

>  <Name> (362)
Notoginsenoside R1

>  <Synonyms> (362)
Sanchinoside R1, NG-R1, NGR1

>  <Target> (362)
Akt,ERK,PAI-1,PI3K

>  <Form> (362)
free base

>  <CAS> (362)
80418-24-2

>  <URL> (362)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3952 3,4-Dihydroxybenzaldehyde.cdx
csChFnd80/01152511372D

 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> (363)
2176

>  <Formula> (363)
C7H6O3

>  <MolWeight> (363)
138.12074

>  <Cat> (363)
S3952

>  <Name> (363)
3,4-Dihydroxybenzaldehyde

>  <Synonyms> (363)
protocatechuic aldehyde

>  <Target> (363)
Others

>  <Form> (363)
free base

>  <CAS> (363)
139-85-5

>  <URL> (363)
http://selleckchem.com/products/3-4-dihydroxybenzaldehyde.html

$$$$
S3969 Veratric acid.cdx
csChFnd80/01152511372D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4262    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    2.7991    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
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (364)
2178

>  <Formula> (364)
C9H10O4

>  <MolWeight> (364)
182.1733

>  <Cat> (364)
S3969

>  <Name> (364)
Veratric acid

>  <Synonyms> (364)
3,4-Dimethoxybenzoic acid

>  <Target> (364)
COX,Immunology & Inflammation related,Interleukins,PGES

>  <Form> (364)
free base

>  <CAS> (364)
93-07-2

>  <URL> (364)
http://selleckchem.com/products/veratric-acid.html

$$$$
Isotretinoin.cdx
csChFnd80/01152511372D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.1461    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1457    2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7080    2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9376    0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2845    2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624    0.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0003    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    3.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    3.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  1  2  0  0  0  0
  4  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
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (365)
2185

>  <Formula> (365)
C20H28O2

>  <MolWeight> (365)
300.43512

>  <Cat> (365)
S1379

>  <Name> (365)
Isotretinoin

>  <Synonyms> (365)
13-cis retinoic acid

>  <Target> (365)
Hydroxylase

>  <Form> (365)
free base

>  <CAS> (365)
4759-48-2

>  <URL> (365)
http://selleckchem.com/products/Isotretinoin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/01152511372D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    6.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1497    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (366)
2193

>  <Formula> (366)
C21H18O12

>  <MolWeight> (366)
462.36042

>  <Cat> (366)
S3810

>  <Name> (366)
Scutellarin

>  <Synonyms> (366)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (366)
Akt,NF-¦ÊB,STAT

>  <Form> (366)
free base

>  <CAS> (366)
27740-01-8

>  <URL> (366)
http://selleckchem.com/products/scutellarin.html

$$$$
S7448.cdx
csChFnd80/01152511372D

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;
M  END
>  <Mol_ID> (367)
2194

>  <Formula> (367)
C5H6ClNO5RRu

>  <MolWeight> (367)
296.62784

>  <Cat> (367)
S7448

>  <Name> (367)
CORM-3

>  <Synonyms> (367)
N/A

>  <Target> (367)
Immunology & Inflammation related

>  <Form> (367)
free base

>  <CAS> (367)
475473-26-8

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

$$$$
GSK2636771.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (368)
2198

>  <Formula> (368)
C22H22F3N3O3

>  <MolWeight> (368)
433.4235896

>  <Cat> (368)
S8002

>  <Name> (368)
GSK2636771

>  <Synonyms> (368)
N/A

>  <Target> (368)
PI3K

>  <Form> (368)
free base

>  <CAS> (368)
1372540-25-4

>  <URL> (368)
http://selleckchem.com/products/gsk2636771.html

$$$$
Tenovin-1.cdx
csChFnd80/01152511372D

 26 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (369)
2201

>  <Formula> (369)
C20H23N3O2S

>  <MolWeight> (369)
369.48052

>  <Cat> (369)
S8000

>  <Name> (369)
Tenovin-1

>  <Synonyms> (369)
N/A

>  <Target> (369)
Dehydrogenase,p53,Sirtuin

>  <Form> (369)
free base

>  <CAS> (369)
380315-80-0

>  <URL> (369)
http://selleckchem.com/products/tenovin-1.html

$$$$
IPI-145.cdx
csChFnd80/01152511372D

 30 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (370)
2203

>  <Formula> (370)
C22H17ClN6O

>  <MolWeight> (370)
416.86298

>  <Cat> (370)
S7028

>  <Name> (370)
Duvelisib (IPI-145)

>  <Synonyms> (370)
INK1197

>  <Target> (370)
PI3K

>  <Form> (370)
free base

>  <CAS> (370)
1201438-56-3

>  <URL> (370)
http://selleckchem.com/products/ipi-145-ink1197.html

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/01152511372D

 33 38  0  0  0  0  0  0  0  0999 V2000
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   10.1695    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    3.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    1.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2622    1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9622    4.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2622    3.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  3 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  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
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 27 28  2  0  0  0  0
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 30 26  1  0  0  0  0
  1 31  1  1  0  0  0
  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> (371)
2207

>  <Formula> (371)
C26H21N3O3

>  <MolWeight> (371)
423.46324

>  <Cat> (371)
S7086

>  <Name> (371)
IWR-1-endo

>  <Synonyms> (371)
endo-IWR 1, IWR-1

>  <Target> (371)
Wnt/beta-catenin

>  <Form> (371)
free base

>  <CAS> (371)
1127442-82-3

>  <URL> (371)
http://selleckchem.com/products/iwr-1-endo.html

$$$$
STATTIC.cdx
csChFnd80/01152511372D

 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
    6.9999    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    3.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 N   0  3  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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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> (372)
2212

>  <Formula> (372)
C8H5NO4S

>  <MolWeight> (372)
211.1946

>  <Cat> (372)
S7024

>  <Name> (372)
Stattic

>  <Synonyms> (372)
N/A

>  <Target> (372)
Apoptosis related,STAT

>  <Form> (372)
free base

>  <CAS> (372)
19983-44-9

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

$$$$
(-)-Blebbistatin.cdx
csChFnd80/01152511372D

 22 25  0  0  0  0  0  0  0  0999 V2000
    7.8947    2.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788    2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7764    1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4877    0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015    1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    4.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    3.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    6.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    6.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    5.7596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8534    3.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4007    3.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8566    7.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 18  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
 12  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  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
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (373)
2215

>  <Formula> (373)
C18H16N2O2

>  <MolWeight> (373)
292.33184

>  <Cat> (373)
S7099

>  <Name> (373)
(-)-Blebbistatin

>  <Synonyms> (373)
(S)-(-)-Blebbistatin

>  <Target> (373)
ATPase

>  <Form> (373)
free base

>  <CAS> (373)
856925-71-8

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

$$$$
Embelin.cdx
csChFnd80/01152511372D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    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    7.0000    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   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    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
    9.6995    4.9000    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (374)
2217

>  <Formula> (374)
C17H26O4

>  <MolWeight> (374)
294.38594

>  <Cat> (374)
S7025

>  <Name> (374)
Embelin

>  <Synonyms> (374)
Embelic Acid, NSC 91874

>  <Target> (374)
Antineoplastic and Immunosuppressive Antibiotics,IAP

>  <Form> (374)
free base

>  <CAS> (374)
550-24-3

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

$$$$
S3003 Dinoprostone.cdx
csChFnd80/01152511372D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.2233    4.3749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0800    3.0487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9574    4.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357    5.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747    2.7440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0700    2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968    6.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    1.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8647    5.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8647    6.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0782    7.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7471    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0894    0.0971    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  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  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (375)
2220

>  <Formula> (375)
C20H32O5

>  <MolWeight> (375)
352.46508

>  <Cat> (375)
S3003

>  <Name> (375)
Prostaglandin E2 (PGE2)

>  <Synonyms> (375)
Dinoprostone,Prepidil

>  <Target> (375)
PGES,Prostaglandin Receptor

>  <Form> (375)
free base

>  <CAS> (375)
363-24-6

>  <URL> (375)
http://selleckchem.com/products/prostaglandin-e2-cervidil.html

$$$$
Nxy-059.cdx
csChFnd80/01152511372D

 23 21  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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2221

>  <Formula> (376)
C11H13NNa2O7S2

>  <MolWeight> (376)
381.33296

>  <Cat> (376)
S6002

>  <Name> (376)
Disufenton sodium

>  <Synonyms> (376)
NXY-059, Cerovive

>  <Target> (376)
Others

>  <Form> (376)
Disodium salt

>  <CAS> (376)
168021-79-2

>  <URL> (376)
http://selleckchem.com/products/NXY-059.html

$$$$
Wnt-C59 (C59).cdx
csChFnd80/01152511372D

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2226

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C25H21N3O

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379.45374

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S7037

>  <Name> (377)
Wnt-C59 (C59)

>  <Synonyms> (377)
N/A

>  <Target> (377)
PORCN

>  <Form> (377)
free base

>  <CAS> (377)
1243243-89-1

>  <URL> (377)
http://selleckchem.com/products/wnt-c59-c59.html

$$$$
PF-4989216.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (378)
2247

>  <Formula> (378)
C18H13FN6OS

>  <MolWeight> (378)
380.3988232

>  <Cat> (378)
S7675

>  <Name> (378)
PF-4989216

>  <Synonyms> (378)
N/A

>  <Target> (378)
PI3K

>  <Form> (378)
free base

>  <CAS> (378)
1276553-09-3

>  <URL> (378)
http://selleckchem.com/products/pf-4989216.html

$$$$
AZD8186.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (379)
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PI3K

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free base

>  <CAS> (379)
1627494-13-6

>  <URL> (379)
http://selleckchem.com/products/azd8186.html

$$$$
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 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
 11 17  1  1  0  0  0
 15 18  1  0  0  0  0
 13  7  1  1  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 16 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
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 17  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (380)
2249

>  <Formula> (380)
C18H23N5NaO8P

>  <MolWeight> (380)
491.367451

>  <Cat> (380)
S7858

>  <Name> (380)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (380)
dbcAMP

>  <Target> (380)
PDE,PKA

>  <Form> (380)
sodium salt

>  <CAS> (380)
16980-89-5

>  <URL> (380)
http://selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
RTA 408.cdx
csChFnd80/01152511372D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.4234    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8483    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6359    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0607    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4856    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.0607    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9105    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2110    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9004    4.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2527    4.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4478    4.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6769    4.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1182    2.8265    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2867    6.1844    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
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
 24  3  1  0  0  0  0
  2 25  2  0  0  0  0
  1 26  1  0  0  0  0
 26 27  3  0  0  0  0
  5 28  1  1  0  0  0
  4 29  1  6  0  0  0
 13 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
 21 33  1  0  0  0  0
 34 21  1  0  0  0  0
 17 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 40 37  1  0  0  0  0
 36 41  2  0  0  0  0
M  END
>  <Mol_ID> (381)
2251

>  <Formula> (381)
C33H44F2N2O3

>  <MolWeight> (381)
554.7108664

>  <Cat> (381)
S7672

>  <Name> (381)
Omaveloxolone (RTA-408)

>  <Synonyms> (381)
N/A

>  <Target> (381)
NF-¦ÊB,Nrf2

>  <Form> (381)
free base

>  <CAS> (381)
1474034-05-3

>  <URL> (381)
http://selleckchem.com/products/omaveloxolone-rta-408.html

$$$$
8-Bromo-cAMP.cdx
csChFnd80/01152511372D

 24 27  0  0  0  0  0  0  0  0999 V2000
   11.7109    6.6719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109    5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    4.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    6.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    7.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538    4.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300    5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538    7.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    8.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.2327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2390    1.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9538    2.0539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.1545    2.0539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2390    0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    3.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3138    1.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    2.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356    5.9717    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
 11 17  1  1  0  0  0
 15 18  1  0  0  0  0
 13  7  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 20 21  1  0  0  0  0
 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> (382)
2252

>  <Formula> (382)
C10H10BrN5NaO6P

>  <MolWeight> (382)
430.083831

>  <Cat> (382)
S7857

>  <Name> (382)
8-Bromo-cAMP

>  <Synonyms> (382)
8-Br-Camp,8-Bromo-cAMP Sodium

>  <Target> (382)
PKA

>  <Form> (382)
sodium salt

>  <CAS> (382)
76939-46-3

>  <URL> (382)
http://selleckchem.com/products/8-bromo-camp.html

$$$$
Smoothened agonist (SAG) HCl.cdx
csChFnd80/01152511372D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7660    6.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1028    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    8.2388    0.0000 Cl  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  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
    7.2746    4.2000    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
   12.9092    9.5828    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  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
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 17  2  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  2  0  0  0  0
 26 21  1  0  0  0  0
 22 27  1  0  0  0  0
 15 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 15  1  0  0  0  0
 30 33  1  1  0  0  0
 33 34  1  0  0  0  0
M  CFW  36 BOND_GSTEREO 5
M  END
>  <Mol_ID> (383)
2254

>  <Formula> (383)
C28H29Cl2N3OS

>  <MolWeight> (383)
526.52036

>  <Cat> (383)
S7779

>  <Name> (383)
Smoothened Agonist (SAG) HCl

>  <Synonyms> (383)
N/A

>  <Target> (383)
Hedgehog/Smoothened

>  <Form> (383)
Hydrochloride

>  <CAS> (383)
2095432-58-7

>  <URL> (383)
http://selleckchem.com/products/smoothened-agonist-sag-hcl.html

$$$$
Oltipraz.cdx
csChFnd80/01152511372D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2750    0.7625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
  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  7  2  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (384)
2258

>  <Formula> (384)
C8H6N2S3

>  <MolWeight> (384)
226.34164

>  <Cat> (384)
S7864

>  <Name> (384)
Oltipraz

>  <Synonyms> (384)
N/A

>  <Target> (384)
Nrf2

>  <Form> (384)
free base

>  <CAS> (384)
64224-21-1

>  <URL> (384)
http://selleckchem.com/products/oltipraz.html

$$$$
FLLL32.cdx
csChFnd80/01152511372D

 34 36  0  0  0  0  0  0  0  0999 V2000
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    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> (385)
2259

>  <Formula> (385)
C28H32O6

>  <MolWeight> (385)
464.55008

>  <Cat> (385)
S7259

>  <Name> (385)
FLLL32

>  <Synonyms> (385)
N/A

>  <Target> (385)
IFN,Interleukins,JAK

>  <Form> (385)
free base

>  <CAS> (385)
1226895-15-3

>  <URL> (385)
http://selleckchem.com/products/flll32.html

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/01152511372D

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    4.8418    4.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (386)
2261

>  <Formula> (386)
C26H44NNaO6S

>  <MolWeight> (386)
521.68543

>  <Cat> (386)
S7896

>  <Name> (386)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (386)
N/A

>  <Target> (386)
Anti-infection

>  <Form> (386)
sodium salt

>  <CAS> (386)
35807-85-3

>  <URL> (386)
http://selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/01152511372D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (387)
2262

>  <Formula> (387)
C24H28N8O2

>  <MolWeight> (387)
460.53152

>  <Cat> (387)
S7103

>  <Name> (387)
Taselisib (GDC 0032)

>  <Synonyms> (387)
RG7604

>  <Target> (387)
PI3K

>  <Form> (387)
free base

>  <CAS> (387)
1282512-48-4

>  <URL> (387)
http://selleckchem.com/products/gdc-0032.html

$$$$
Isoxazole 9 (ISX-9).cdx
csChFnd80/01152511372D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.3047    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (388)
2265

>  <Formula> (388)
C11H10N2O2S

>  <MolWeight> (388)
234.2743

>  <Cat> (388)
S7914

>  <Name> (388)
Isoxazole 9 (ISX-9)

>  <Synonyms> (388)
N/A

>  <Target> (388)
TGF-beta/Smad,Wnt/beta-catenin

>  <Form> (388)
free base

>  <CAS> (388)
832115-62-5

>  <URL> (388)
http://selleckchem.com/products/isoxazole-9-isx-9.html

$$$$
MCB-613.cdx
csChFnd80/01152511372D

 23 25  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (389)
2274

>  <Formula> (389)
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>  <MolWeight> (389)
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>  <Cat> (389)
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>  <Name> (389)
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>  <Synonyms> (389)
N/A

>  <Target> (389)
ROS

>  <Form> (389)
free base

>  <CAS> (389)
1162656-22-5

>  <URL> (389)
http://selleckchem.com/products/mcb-613.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (390)
2279

>  <Formula> (390)
C17H16N2O3

>  <MolWeight> (390)
296.32054

>  <Cat> (390)
S7667

>  <Name> (390)
SU5402

>  <Synonyms> (390)
N/A

>  <Target> (390)
FGFR,PDGFR,VEGFR

>  <Form> (390)
free base

>  <CAS> (390)
215543-92-3

>  <URL> (390)
http://selleckchem.com/products/su5402.html

$$$$
P7C3.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (391)
2282

>  <Formula> (391)
C21H18Br2N2O

>  <MolWeight> (391)
474.18842

>  <Cat> (391)
S7968

>  <Name> (391)
P7C3

>  <Synonyms> (391)
N/A

>  <Target> (391)
NAMPT

>  <Form> (391)
free base

>  <CAS> (391)
301353-96-8

>  <URL> (391)
http://selleckchem.com/products/p7c3.html

$$$$
ONC201.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (392)
2283

>  <Formula> (392)
C24H26N4O

>  <MolWeight> (392)
386.48944

>  <Cat> (392)
S7963

>  <Name> (392)
TIC10 (ONC201)

>  <Synonyms> (392)
ONC201

>  <Target> (392)
Akt,Apoptosis related,ERK,TNF-alpha

>  <Form> (392)
free base

>  <CAS> (392)
1616632-77-9

>  <URL> (392)
http://selleckchem.com/products/tic-10.html

$$$$
Akti-1.cdx
csChFnd80/01152511372D

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2284

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Akt Inhibitor VIII

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free base

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612847-09-3

>  <URL> (393)
http://selleckchem.com/products/akti-1-2.html

$$$$
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GSK-3 Inhibitor X

>  <Target> (394)
GSK-3

>  <Form> (394)
free base

>  <CAS> (394)
667463-85-6

>  <URL> (394)
http://selleckchem.com/products/bio-acetoxime.html

$$$$
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AMG319

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N/A

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PI3K

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free base

>  <CAS> (395)
1608125-21-8

>  <URL> (395)
http://selleckchem.com/products/amg319.html

$$$$
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csChFnd80/01152511372D

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I¦ÊB/IKK

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free base

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1609281-86-8

>  <URL> (396)
http://selleckchem.com/products/azd3264.html

$$$$
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csChFnd80/01152511372D

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PPAR

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>  <CAS> (397)
150-86-7

>  <URL> (397)
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$$$$
S3944 Valproic acid.cdx
csChFnd80/01152511372D

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    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (398)
2297

>  <Formula> (398)
C8H16O2

>  <MolWeight> (398)
144.21144

>  <Cat> (398)
S3944

>  <Name> (398)
Valproic acid (VPA)

>  <Synonyms> (398)
2-Propylvaleric Acid, Valproate

>  <Target> (398)
Autophagy,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (398)
free base

>  <CAS> (398)
99-66-1

>  <URL> (398)
http://selleckchem.com/products/valproic-acid.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/01152511372D

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  3  4  1  0  0  0  0
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  1  6  2  0  0  0  0
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  5  8  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (399)
2303

>  <Formula> (399)
C10H14O

>  <MolWeight> (399)
150.21756

>  <Cat> (399)
S3788

>  <Name> (399)
Carvacrol

>  <Synonyms> (399)
cymophenol

>  <Target> (399)
AChR

>  <Form> (399)
free base

>  <CAS> (399)
499-75-2

>  <URL> (399)
http://selleckchem.com/products/carvacrol.html

$$$$
S3779 cis-Anethol.cdx
csChFnd80/01152511372D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8516    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6401    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2764    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (400)
2304

>  <Formula> (400)
C10H12O

>  <MolWeight> (400)
148.20168

>  <Cat> (400)
S3779

>  <Name> (400)
cis-Anethole

>  <Synonyms> (400)
(Z)-Anethole, Cis-p-Propenylanisole, Cis-p-Anethole

>  <Target> (400)
Others

>  <Form> (400)
free base

>  <CAS> (400)
104-46-1

>  <URL> (400)
http://selleckchem.com/products/cis-anethole.html

$$$$
S3871 Muscone.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (401)
2307

>  <Formula> (401)
C16H30O

>  <MolWeight> (401)
238.4088

>  <Cat> (401)
S3871

>  <Name> (401)
Muscone

>  <Synonyms> (401)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (401)
Immunology & Inflammation related,Interleukins,NF-¦ÊB,NLRP3,TNF-alpha

>  <Form> (401)
free base

>  <CAS> (401)
541-91-3

>  <URL> (401)
http://selleckchem.com/products/muscone.html

$$$$
AZD1080.cdx
csChFnd80/01152511372D

 25 28  0  0  0  0  0  0  0  0999 V2000
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  7  8  3  0  0  0  0
M  END
>  <Mol_ID> (402)
2314

>  <Formula> (402)
C19H18N4O2

>  <MolWeight> (402)
334.37182

>  <Cat> (402)
S7145

>  <Name> (402)
AZD1080

>  <Synonyms> (402)
N/A

>  <Target> (402)
GSK-3

>  <Form> (402)
free base

>  <CAS> (402)
612487-72-6

>  <URL> (402)
http://selleckchem.com/products/azd1080.html

$$$$
NSC319726.cdx
csChFnd80/01152511372D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (403)
2315

>  <Formula> (403)
C11H14N4S

>  <MolWeight> (403)
234.32066

>  <Cat> (403)
S7149

>  <Name> (403)
NSC 319726

>  <Synonyms> (403)
N/A

>  <Target> (403)
p53

>  <Form> (403)
free base

>  <CAS> (403)
71555-25-4

>  <URL> (403)
http://selleckchem.com/products/nsc319726.html

$$$$
SKI II (SphK-I2).cdx
csChFnd80/01152511372D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (404)
2318

>  <Formula> (404)
C15H11ClN2OS

>  <MolWeight> (404)
302.77864

>  <Cat> (404)
S7176

>  <Name> (404)
SKI II

>  <Synonyms> (404)
SphK-I2

>  <Target> (404)
SPHK

>  <Form> (404)
free base

>  <CAS> (404)
312636-16-1

>  <URL> (404)
http://selleckchem.com/products/ski-ii.html

$$$$
brefeldin A.cdx
csChFnd80/01152511372D

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 13  8  2  0  0  0  0
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 16 12  1  0  0  0  0
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 12 19  1  1  0  0  0
 10 20  1  6  0  0  0
 15 21  1  6  0  0  0
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M  END
>  <Mol_ID> (405)
2320

>  <Formula> (405)
C16H24O4

>  <MolWeight> (405)
280.35936

>  <Cat> (405)
S7046

>  <Name> (405)
Brefeldin A

>  <Synonyms> (405)
BFA, Cyanein, Decumbin

>  <Target> (405)
Antibiotics,Apoptosis related,ATPase,Autophagy,CRISPR/Cas9,Mitophagy

>  <Form> (405)
free base

>  <CAS> (405)
20350-15-6

>  <URL> (405)
http://selleckchem.com/products/brefeldin-a.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/01152511372D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (406)
2326

>  <Formula> (406)
C16H10BrN3O2

>  <MolWeight> (406)
356.1735

>  <Cat> (406)
S7198

>  <Name> (406)
BIO

>  <Synonyms> (406)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime, 6-Bromoindirubin-3'-oxime, MLS 2052

>  <Target> (406)
Apoptosis related,CDK,GSK-3,JAK

>  <Form> (406)
free base

>  <CAS> (406)
667463-62-9

>  <URL> (406)
http://selleckchem.com/products/bio.html

$$$$
OAC1.cdx
csChFnd80/01152511372D

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 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (407)
2328

>  <Formula> (407)
C14H11N3O

>  <MolWeight> (407)
237.25664

>  <Cat> (407)
S7217

>  <Name> (407)
OAC1

>  <Synonyms> (407)
BAS 00287861

>  <Target> (407)
OCT

>  <Form> (407)
free base

>  <CAS> (407)
300586-90-7

>  <URL> (407)
http://selleckchem.com/products/oac1.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/01152511372D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (408)
2329

>  <Formula> (408)
C17H13N5

>  <MolWeight> (408)
287.31862

>  <Cat> (408)
S7223

>  <Name> (408)
RepSox (E-616452)

>  <Synonyms> (408)
SJN 2511,ALK5 Inhibitor II

>  <Target> (408)
TGF-beta/Smad

>  <Form> (408)
free base

>  <CAS> (408)
446859-33-2

>  <URL> (408)
http://selleckchem.com/products/repsox.html

$$$$
AZD2858.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (409)
2332

>  <Formula> (409)
C21H23N7O3S

>  <MolWeight> (409)
453.51742

>  <Cat> (409)
S7253

>  <Name> (409)
AZD2858

>  <Synonyms> (409)
N/A

>  <Target> (409)
GSK-3

>  <Form> (409)
free base

>  <CAS> (409)
486424-20-8

>  <URL> (409)
http://selleckchem.com/products/azd2858.html

$$$$
ZM39923 HCl.cdx
csChFnd80/01152511372D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (410)
2334

>  <Formula> (410)
C23H26ClNO

>  <MolWeight> (410)
367.91164

>  <Cat> (410)
S8004

>  <Name> (410)
ZM 39923 HCl

>  <Synonyms> (410)
N/A

>  <Target> (410)
JAK

>  <Form> (410)
HCl

>  <CAS> (410)
1021868-92-7

>  <URL> (410)
http://selleckchem.com/products/zm-39923-hcl.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (411)
2336

>  <Formula> (411)
C26H27N5O5S2

>  <MolWeight> (411)
553.65308

>  <Cat> (411)
S7207

>  <Name> (411)
Bisindolylmaleimide IX (Ro 31-8220 Mesylate)

>  <Synonyms> (411)
Bisindolylmaleimide IX Mesylate

>  <Target> (411)
PKC

>  <Form> (411)
Mesylate

>  <CAS> (411)
138489-18-6

>  <URL> (411)
http://selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
CZC24832.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (412)
2338

>  <Formula> (412)
C15H17FN6O2S

>  <MolWeight> (412)
364.3978832

>  <Cat> (412)
S7018

>  <Name> (412)
CZC24832

>  <Synonyms> (412)
N/A

>  <Target> (412)
PI3K

>  <Form> (412)
free base

>  <CAS> (412)
1159824-67-5

>  <URL> (412)
http://selleckchem.com/products/czc24832.html

$$$$
pimozide.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (413)
2382

>  <Formula> (413)
C28H29F2N3O

>  <MolWeight> (413)
461.5461664

>  <Cat> (413)
S4358

>  <Name> (413)
Pimozide

>  <Synonyms> (413)
Orap, R6238

>  <Target> (413)
5-HT Receptor,Adrenergic Receptor,Dopamine Receptor,STAT

>  <Form> (413)
Free Base

>  <CAS> (413)
2062-78-4

>  <URL> (413)
http://www.selleckchem.com/products/pimozide.html

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/01152511372D

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Thioridazine hydrochloride

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5-HT Receptor

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hydrochloride

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130-61-0

>  <URL> (414)
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1059734-66-5

>  <URL> (415)
http://selleckchem.com/products/bms-833923.html

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945755-56-6

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M  END
>  <Mol_ID> (418)
2413

>  <Formula> (418)
C25H23N3O4S

>  <MolWeight> (418)
461.53282

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S7316

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STF-118804

>  <Synonyms> (418)
N/A

>  <Target> (418)
NAMPT

>  <Form> (418)
free base

>  <CAS> (418)
894187-61-2

>  <URL> (418)
http://selleckchem.com/products/stf-118804.html

$$$$
ID-8.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (419)
2416

>  <Formula> (419)
C16H14N2O4

>  <MolWeight> (419)
298.29336

>  <Cat> (419)
S7327

>  <Name> (419)
ID-8

>  <Synonyms> (419)
N/A

>  <Target> (419)
DYRK

>  <Form> (419)
free base

>  <CAS> (419)
147591-46-6

>  <URL> (419)
http://selleckchem.com/products/id-8.html

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (420)
2419

>  <Formula> (420)
C17H16O4

>  <MolWeight> (420)
284.30654

>  <Cat> (420)
S7414

>  <Name> (420)
Caffeic Acid Phenethyl Ester

>  <Synonyms> (420)
CAPE, Phenylethyl Caffeate

>  <Target> (420)
NF-¦ÊB

>  <Form> (420)
free base

>  <CAS> (420)
104594-70-9

>  <URL> (420)
http://selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
LGK-974.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (421)
2420

>  <Formula> (421)
C23H20N6O

>  <MolWeight> (421)
396.4445

>  <Cat> (421)
S7143

>  <Name> (421)
LGK-974

>  <Synonyms> (421)
NVP-LGK974, WNT974

>  <Target> (421)
PORCN

>  <Form> (421)
free base

>  <CAS> (421)
1243244-14-5

>  <URL> (421)
http://selleckchem.com/products/lgk-974.html

$$$$
LM-3096 IWP L6.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (422)
2425

>  <Formula> (422)
C25H20N4O2S2

>  <MolWeight> (422)
472.5819

>  <Cat> (422)
S7301

>  <Name> (422)
IWP-L6

>  <Synonyms> (422)
Porcn Inhibitor III

>  <Target> (422)
PORCN

>  <Form> (422)
free base

>  <CAS> (422)
1427782-89-5

>  <URL> (422)
http://selleckchem.com/products/iwp-l6.html

$$$$
LM-3228 AR-A014418.cdx
csChFnd80/01152511372D

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487021-52-3

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free base

>  <CAS> (424)
1431985-92-0

>  <URL> (424)
http://selleckchem.com/products/k02288.html

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N/A

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Notch

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free base

>  <CAS> (425)
313967-18-9

>  <URL> (425)
http://selleckchem.com/products/fli-06.html

$$$$
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BMI-1

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315704-66-6

>  <URL> (426)
http://selleckchem.com/products/ptc-209.html

$$$$
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676596-65-9

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>  <Mol_ID> (428)
2462

>  <Formula> (428)
C22H16N4O

>  <MolWeight> (428)
352.38864

>  <Cat> (428)
S7148

>  <Name> (428)
ML347

>  <Synonyms> (428)
LDN-193719

>  <Target> (428)
TGF-beta/Smad

>  <Form> (428)
free base

>  <CAS> (428)
1062368-49-3

>  <URL> (428)
http://selleckchem.com/products/ml347.html

$$$$
DMH1.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (429)
2466

>  <Formula> (429)
C24H20N4O

>  <MolWeight> (429)
380.4418

>  <Cat> (429)
S7146

>  <Name> (429)
DMH1

>  <Synonyms> (429)
N/A

>  <Target> (429)
Autophagy,TGF-beta/Smad

>  <Form> (429)
free base

>  <CAS> (429)
1206711-16-1

>  <URL> (429)
http://selleckchem.com/products/dmh1.html

$$$$
LDN-212854.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (430)
2467

>  <Formula> (430)
C25H22N6

>  <MolWeight> (430)
406.48238

>  <Cat> (430)
S7147

>  <Name> (430)
LDN-212854

>  <Synonyms> (430)
BMP Inhibitor III

>  <Target> (430)
TGF-beta/Smad

>  <Form> (430)
free base

>  <CAS> (430)
1432597-26-6

>  <URL> (430)
http://selleckchem.com/products/ldn-212854.html

$$$$
CGP 57380.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (431)
2469

>  <Formula> (431)
C11H9FN6

>  <MolWeight> (431)
244.2277632

>  <Cat> (431)
S7421

>  <Name> (431)
CGP 57380

>  <Synonyms> (431)
N/A

>  <Target> (431)
Apoptosis related,MNK,Wnt/beta-catenin

>  <Form> (431)
free base

>  <CAS> (431)
522629-08-9

>  <URL> (431)
http://selleckchem.com/products/cgp57380.html

$$$$
LM-3093 AZD9291.cdx
csChFnd80/01152511372D

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C28H33N7O2

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Osimertinib (AZD9291)

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Mereletinib

>  <Target> (432)
EGFR

>  <Form> (432)
free base

>  <CAS> (432)
1421373-65-0

>  <URL> (432)
http://selleckchem.com/products/azd9291.html

$$$$
HS-173.cdx
csChFnd80/01152511372D

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>  <Formula> (433)
C21H18N4O4S

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HS-173

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N/A

>  <Target> (433)
PI3K

>  <Form> (433)
free base

>  <CAS> (433)
1276110-06-5

>  <URL> (433)
http://selleckchem.com/products/hs-173.html

$$$$
WIKI4.cdx
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2488

>  <Formula> (434)
C29H23N5O3S

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S7490

>  <Name> (434)
WIKI4

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N/A

>  <Target> (434)
PARP,Wnt/beta-catenin

>  <Form> (434)
free base

>  <CAS> (434)
838818-26-1

>  <URL> (434)
http://selleckchem.com/products/wiki4.html

$$$$
YH239-EE.cdx
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>  <Mol_ID> (435)
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>  <Formula> (435)
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>  <Cat> (435)
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>  <Name> (435)
YH239-EE

>  <Synonyms> (435)
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>  <Target> (435)
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>  <Form> (435)
free base

>  <CAS> (435)
1364488-67-4

>  <URL> (435)
http://selleckchem.com/products/yh239-ee.html

$$$$
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    6.9421    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2291    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 24  1  0  0  0  0
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M  END
>  <Mol_ID> (436)
2494

>  <Formula> (436)
C29H23N7O2S2

>  <MolWeight> (436)
565.66862

>  <Cat> (436)
S7273

>  <Name> (436)
SC75741

>  <Synonyms> (436)
N/A

>  <Target> (436)
Influenza Virus,NF-¦ÊB

>  <Form> (436)
free base

>  <CAS> (436)
913822-46-5

>  <URL> (436)
http://selleckchem.com/products/sc75741.html

$$$$
PTC-209 HBr.cdx
csChFnd80/01152511372D

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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
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  3  9  1  0  0  0  0
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M  END
>  <Mol_ID> (437)
2502

>  <Formula> (437)
C17H14Br3N5OS

>  <MolWeight> (437)
576.10296

>  <Cat> (437)
S7539

>  <Name> (437)
PTC-209 HBr

>  <Synonyms> (437)
N/A

>  <Target> (437)
BMI-1

>  <Form> (437)
free base

>  <CAS> (437)
1217022-63-3

>  <URL> (437)
http://selleckchem.com/products/ptc-209-hbr.html

$$$$
XMD8-92.cdx
csChFnd80/01152511372D

 35 39  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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8194   13.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7352    8.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1312    8.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7387   10.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9500   11.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
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  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
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 13  7  1  0  0  0  0
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 11 17  1  0  0  0  0
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 20 24  1  0  0  0  0
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M  END
>  <Mol_ID> (438)
2508

>  <Formula> (438)
C26H30N6O3

>  <MolWeight> (438)
474.5548

>  <Cat> (438)
S7525

>  <Name> (438)
XMD8-92

>  <Synonyms> (438)
N/A

>  <Target> (438)
Epigenetic Reader Domain,ERK

>  <Form> (438)
free base

>  <CAS> (438)
1234480-50-2

>  <URL> (438)
http://selleckchem.com/products/xmd8-92.html

$$$$
PI-1840.cdx
csChFnd80/01152511372D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (439)
2512

>  <Formula> (439)
C22H26N4O3

>  <MolWeight> (439)
394.46684

>  <Cat> (439)
S7462

>  <Name> (439)
PI-1840

>  <Synonyms> (439)
N/A

>  <Target> (439)
Proteasome

>  <Form> (439)
free base

>  <CAS> (439)
1401223-22-0

>  <URL> (439)
http://selleckchem.com/products/pi-1840.html

$$$$
FH535.cdx
csChFnd80/01152511372D

 22 23  0  0  0  0  0  0  0  0999 V2000
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2519

>  <Formula> (440)
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FH535

>  <Synonyms> (440)
N/A

>  <Target> (440)
PPAR,Wnt/beta-catenin

>  <Form> (440)
free base

>  <CAS> (440)
108409-83-2

>  <URL> (440)
http://selleckchem.com/products/fh535.html

$$$$
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>  <Mol_ID> (441)
2524

>  <Formula> (441)
C18H13N7

>  <MolWeight> (441)
327.34272

>  <Cat> (441)
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>  <Name> (441)
FR 180204

>  <Synonyms> (441)
N/A

>  <Target> (441)
ERK

>  <Form> (441)
free base

>  <CAS> (441)
865362-74-9

>  <URL> (441)
http://selleckchem.com/products/fr180204.html

$$$$
HO-3867.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (442)
2527

>  <Formula> (442)
C28H30F2N2O2

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>  <Cat> (442)
S7501

>  <Name> (442)
HO-3867

>  <Synonyms> (442)
N/A

>  <Target> (442)
Apoptosis related,STAT

>  <Form> (442)
free base

>  <CAS> (442)
1172133-28-6

>  <URL> (442)
http://selleckchem.com/products/ho-3867.html

$$$$
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>  <Mol_ID> (443)
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>  <Formula> (443)
C29H27F5N2O5S

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>  <Cat> (443)
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>  <Name> (443)
SH-4-54

>  <Synonyms> (443)
N/A

>  <Target> (443)
STAT

>  <Form> (443)
free base

>  <CAS> (443)
1456632-40-8

>  <URL> (443)
http://selleckchem.com/products/sh-4-54.html

$$$$
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csChFnd80/01152511372D

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 15  2  1  0  0  0  0
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M  END
>  <Mol_ID> (444)
2537

>  <Formula> (444)
C24H18N4O

>  <MolWeight> (444)
378.42592

>  <Cat> (444)
S7119

>  <Name> (444)
Go6976

>  <Synonyms> (444)
PD406976

>  <Target> (444)
FLT3,JAK,PKC

>  <Form> (444)
free base

>  <CAS> (444)
136194-77-9

>  <URL> (444)
http://selleckchem.com/products/go6976.html

$$$$
WH-4-023.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (445)
2538

>  <Formula> (445)
C32H36N6O4

>  <MolWeight> (445)
568.66604

>  <Cat> (445)
S7565

>  <Name> (445)
WH-4-023

>  <Synonyms> (445)
KIN001-112, KIN112, Dual LCK/SRC inhibitor

>  <Target> (445)
SIK,Src

>  <Form> (445)
free base

>  <CAS> (445)
837422-57-8

>  <URL> (445)
http://selleckchem.com/products/wh-4-023.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/01152511372D

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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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M  END
>  <Mol_ID> (446)
2541

>  <Formula> (446)
C19H17NO3

>  <MolWeight> (446)
307.34318

>  <Cat> (446)
S7310

>  <Name> (446)
SF1670

>  <Synonyms> (446)
N/A

>  <Target> (446)
PTEN

>  <Form> (446)
free base

>  <CAS> (446)
345630-40-2

>  <URL> (446)
http://selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/01152511372D

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 18  8  1  0  0  0  0
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M  END
>  <Mol_ID> (447)
2542

>  <Formula> (447)
C22H20FN3O2

>  <MolWeight> (447)
377.4115032

>  <Cat> (447)
S7566

>  <Name> (447)
IM-12

>  <Synonyms> (447)
N/A

>  <Target> (447)
GSK-3

>  <Form> (447)
free base

>  <CAS> (447)
1129669-05-1

>  <URL> (447)
http://selleckchem.com/products/im-12.html

$$$$
filgotinib.cdx
csChFnd80/01152511372D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (448)
2553

>  <Formula> (448)
C21H23N5O3S

>  <MolWeight> (448)
425.50402

>  <Cat> (448)
S7605

>  <Name> (448)
Filgotinib (GLPG0634)

>  <Synonyms> (448)
N/A

>  <Target> (448)
JAK

>  <Form> (448)
free base

>  <CAS> (448)
1206161-97-8

>  <URL> (448)
http://selleckchem.com/products/filgotinib.html

$$$$
PF-04449913.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (449)
2557

>  <Formula> (449)
C21H22N6O

>  <MolWeight> (449)
374.43898

>  <Cat> (449)
S7160

>  <Name> (449)
Glasdegib (PF-04449913)

>  <Synonyms> (449)
N/A

>  <Target> (449)
Hedgehog/Smoothened

>  <Form> (449)
Free Base

>  <CAS> (449)
1095173-27-5

>  <URL> (449)
http://selleckchem.com/products/glasdegib-pf-04449913.html

$$$$
EW-7197.cdx
csChFnd80/01152511372D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (450)
2577

>  <Formula> (450)
C22H18FN7

>  <MolWeight> (450)
399.4236232

>  <Cat> (450)
S7530

>  <Name> (450)
Vactosertib (TEW-7197)

>  <Synonyms> (450)
EW-7197

>  <Target> (450)
TGF-beta/Smad

>  <Form> (450)
free base

>  <CAS> (450)
1352608-82-2

>  <URL> (450)
http://selleckchem.com/products/ew-7197.html

$$$$
Kartogenin.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (451)
2578

>  <Formula> (451)
C20H15NO3

>  <MolWeight> (451)
317.338

>  <Cat> (451)
S7658

>  <Name> (451)
Kartogenin

>  <Synonyms> (451)
KGN

>  <Target> (451)
TGF-beta/Smad

>  <Form> (451)
free base

>  <CAS> (451)
4727-31-5

>  <URL> (451)
http://selleckchem.com/products/kartogenin.html

$$$$
VS-5584 (SB2343).cdx
csChFnd80/01152511372D

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I¦ÊB/IKK

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free base

>  <CAS> (454)
196309-76-9

>  <URL> (454)
http://selleckchem.com/products/bay-11-7085.html

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PRT2070 hydrochloride

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JAK,Syk

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hydrochloride

>  <CAS> (455)
1369761-01-2

>  <URL> (455)
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182498-32-4

>  <URL> (456)
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    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  4 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
  5 22  2  0  0  0  0
  7 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  8 30  2  0  0  0  0
 10 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 11 38  2  0  0  0  0
M  END
>  <Mol_ID> (457)
2594

>  <Formula> (457)
C26H35N7O5

>  <MolWeight> (457)
525.6

>  <Cat> (457)
S7637

>  <Name> (457)
DTP3

>  <Synonyms> (457)
N/A

>  <Target> (457)
DNA/RNA Synthesis,JNK,NF-¦ÊB

>  <Form> (457)
free base

>  <CAS> (457)
1809784-29-9

>  <URL> (457)
http://selleckchem.com/products/dtp3.html

$$$$
Reversine.cdx
csChFnd80/01152511372D

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   10.9119    0.7000    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
   12.2434    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.8000    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 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
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    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
    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 11  1  0  0  0  0
M  END
>  <Mol_ID> (458)
2607

>  <Formula> (458)
C21H27N7O

>  <MolWeight> (458)
393.48538

>  <Cat> (458)
S7588

>  <Name> (458)
Reversine

>  <Synonyms> (458)
N/A

>  <Target> (458)
Adenosine Receptor,Aurora Kinase

>  <Form> (458)
free base

>  <CAS> (458)
656820-32-5

>  <URL> (458)
http://selleckchem.com/products/reversine.html

$$$$
Piperlongumine.cdx
csChFnd80/01152511372D

 23 24  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
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   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  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 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  2  0  0  0  0
M  END
>  <Mol_ID> (459)
2610

>  <Formula> (459)
C17H19NO5

>  <MolWeight> (459)
317.33646

>  <Cat> (459)
S7551

>  <Name> (459)
Piperlongumine

>  <Synonyms> (459)
PPLGM, Piplartine

>  <Target> (459)
CRM1,ROS

>  <Form> (459)
free base

>  <CAS> (459)
20069-09-4

>  <URL> (459)
http://selleckchem.com/products/piperlongumine.html

$$$$
AT13148.cdx
csChFnd80/01152511372D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.8579    5.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911    4.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9901    4.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    5.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    2.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    2.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    0.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
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 15 16  1  0  0  0  0
 13 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 13  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (460)
2611

>  <Formula> (460)
C17H16ClN3O

>  <MolWeight> (460)
313.78144

>  <Cat> (460)
S7563

>  <Name> (460)
AT13148

>  <Synonyms> (460)
N/A

>  <Target> (460)
Akt,PKA,ROCK,S6 Kinase

>  <Form> (460)
free base

>  <CAS> (460)
1056901-62-2

>  <URL> (460)
http://selleckchem.com/products/at13148.html

$$$$
PI-3065.cdx
csChFnd80/01152511372D

 36 42  0  0  0  0  0  0  0  0999 V2000
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free base

>  <CAS> (461)
955977-50-1

>  <URL> (461)
http://selleckchem.com/products/pi-3065.html

$$$$
Bikinin.cdx
csChFnd80/01152511372D

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N/A

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free base

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188011-69-0

>  <URL> (462)
http://selleckchem.com/products/bikinin.html

$$$$
SD208.cdx
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free base

>  <CAS> (463)
627536-09-8

>  <URL> (463)
http://selleckchem.com/products/sd-208.html

$$$$
LFM-A13.cdx
csChFnd80/01152511372D

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LFM-A13

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N/A

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BTK

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free base

>  <CAS> (464)
244240-24-2

>  <URL> (464)
http://selleckchem.com/products/lfm-a13.html

$$$$
CCG-1423.cdx
csChFnd80/01152511372D

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Rho

>  <Form> (465)
free base

>  <CAS> (465)
285986-88-1

>  <URL> (465)
http://selleckchem.com/products/ccg-1423.html

$$$$

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M  END
>  <Mol_ID> (466)
2642

>  <Formula> (466)
C24H29FN6O5

>  <MolWeight> (466)
500.5226632

>  <Cat> (466)
S7765

>  <Name> (466)
Dovitinib (TKI258) Lactate monohydrate

>  <Synonyms> (466)
CHIR258

>  <Target> (466)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (466)
Lactate monohydrate

>  <CAS> (466)
915769-50-5 (monohydrate)

>  <URL> (466)
http://selleckchem.com/products/dovitinib-tki258-lactate.html

$$$$
LY2090314.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (467)
2645

>  <Formula> (467)
C28H25FN6O3

>  <MolWeight> (467)
512.5349032

>  <Cat> (467)
S7063

>  <Name> (467)
LY2090314

>  <Synonyms> (467)
N/A

>  <Target> (467)
GSK-3

>  <Form> (467)
free base

>  <CAS> (467)
603288-22-8

>  <URL> (467)
http://selleckchem.com/products/ly2090314.html

$$$$
CH-223191.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (468)
2648

>  <Formula> (468)
C19H19N5O

>  <MolWeight> (468)
333.38706

>  <Cat> (468)
S7711

>  <Name> (468)
CH-223191

>  <Synonyms> (468)
N/A

>  <Target> (468)
AhR

>  <Form> (468)
free base

>  <CAS> (468)
301326-22-7

>  <URL> (468)
http://selleckchem.com/products/ch-223191.html

$$$$
LM-3573.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (469)
2656

>  <Formula> (469)
C22H28ClN7O3S

>  <MolWeight> (469)
506.02082

>  <Cat> (469)
S7782

>  <Name> (469)
Dasatinib Monohydrate

>  <Synonyms> (469)
BMS-354825 Monohydrate

>  <Target> (469)
Bcr-Abl,c-Kit,Src

>  <Form> (469)
Monohydrate

>  <CAS> (469)
863127-77-9

>  <URL> (469)
http://selleckchem.com/products/dasatinib-monohydrate.html

$$$$
LM-3572.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (470)
2657

>  <Formula> (470)
C22H27FN4O2

>  <MolWeight> (470)
398.4737832

>  <Cat> (470)
S7781

>  <Name> (470)
Sunitinib (SU11248)

>  <Synonyms> (470)
SU11248

>  <Target> (470)
Apoptosis related,Autophagy,c-Kit,IRE1,PDGFR,VEGFR

>  <Form> (470)
free base

>  <CAS> (470)
557795-19-4

>  <URL> (470)
http://selleckchem.com/products/sunitinib.html

$$$$
SAR405838 (MI-773).cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (471)
2662

>  <Formula> (471)
C29H34Cl2FN3O3

>  <MolWeight> (471)
562.5029632

>  <Cat> (471)
S7649

>  <Name> (471)
MI-773 (SAR405838)

>  <Synonyms> (471)
N/A

>  <Target> (471)
MDM2/MDMX,p53

>  <Form> (471)
free base

>  <CAS> (471)
1303607-60-4

>  <URL> (471)
http://selleckchem.com/products/mi-773-sar405838.html

$$$$
Afatinib dimaleate.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (472)
2670

>  <Formula> (472)
C32H33ClFN5O11

>  <MolWeight> (472)
718.0827232

>  <Cat> (472)
S7810

>  <Name> (472)
Afatinib (BIBW2992) Dimaleate

>  <Synonyms> (472)
N/A

>  <Target> (472)
Autophagy,EGFR,HER2

>  <Form> (472)
Dimaleate

>  <CAS> (472)
850140-73-7

>  <URL> (472)
http://selleckchem.com/products/afatinib-bibw2992-dimaleate.html

$$$$
LY2409881.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (473)
2671

>  <Formula> (473)
C24H32Cl4N6OS

>  <MolWeight> (473)
594.42748

>  <Cat> (473)
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>  <Name> (473)
LY2409881

>  <Synonyms> (473)
N/A

>  <Target> (473)
I¦ÊB/IKK

>  <Form> (473)
trihydrochloride

>  <CAS> (473)
946518-60-1

>  <URL> (473)
http://selleckchem.com/products/ly2409881.html

$$$$
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1627503-67-6

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ERK

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free base

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1435488-37-1

>  <URL> (479)
http://selleckchem.com/products/erk5-in-1.html

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M  END
>  <Mol_ID> (482)
2690

>  <Formula> (482)
C25H25ClN6O4S

>  <MolWeight> (482)
541.0218

>  <Cat> (482)
S7645

>  <Name> (482)
Pilaralisib (XL147)

>  <Synonyms> (482)
N/A

>  <Target> (482)
PI3K

>  <Form> (482)
free base

>  <CAS> (482)
934526-89-3

>  <URL> (482)
http://selleckchem.com/products/pilaralisib-xl147.html

$$$$
AT7519 HCl.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (483)
2691

>  <Formula> (483)
C16H18Cl3N5O2

>  <MolWeight> (483)
418.70542

>  <Cat> (483)
S7808

>  <Name> (483)
AT7519 HCl

>  <Synonyms> (483)
N/A

>  <Target> (483)
CDK

>  <Form> (483)
Hydrochloride

>  <CAS> (483)
902135-91-5

>  <URL> (483)
http://selleckchem.com/products/at7519-hcl.html

$$$$
PLX3397.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (484)
2698

>  <Formula> (484)
C20H15ClF3N5

>  <MolWeight> (484)
417.8148096

>  <Cat> (484)
S7818

>  <Name> (484)
Pexidartinib (PLX3397)

>  <Synonyms> (484)
N/A

>  <Target> (484)
Apoptosis related,c-Kit,CSF-1R,FLT3

>  <Form> (484)
free base

>  <CAS> (484)
1029044-16-3

>  <URL> (484)
http://selleckchem.com/products/pexidartinib-plx3397.html

$$$$
BVD-523.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (485)
2699

>  <Formula> (485)
C21H22Cl2N4O2

>  <MolWeight> (485)
433.33098

>  <Cat> (485)
S7854

>  <Name> (485)
Ulixertinib (BVD-523)

>  <Synonyms> (485)
VRT752271

>  <Target> (485)
ERK

>  <Form> (485)
free base

>  <CAS> (485)
869886-67-9

>  <URL> (485)
http://selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
E3330.cdx
csChFnd80/01152511372D

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>  <Formula> (486)
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>  <Synonyms> (486)
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>  <Target> (486)
DNA/RNA Synthesis,NF-¦ÊB

>  <Form> (486)
free base

>  <CAS> (486)
136164-66-4

>  <URL> (486)
http://selleckchem.com/products/e3330.html

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>  <Mol_ID> (487)
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>  <Formula> (487)
C26H28N4O3

>  <MolWeight> (487)
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>  <Cat> (487)
S7921

>  <Name> (487)
DEL-22379

>  <Synonyms> (487)
N/A

>  <Target> (487)
ERK

>  <Form> (487)
free base

>  <CAS> (487)
181223-80-3

>  <URL> (487)
http://selleckchem.com/products/del-22379.html

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>  <Target> (488)
STAT

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free base

>  <CAS> (488)
83280-65-3

>  <URL> (488)
http://selleckchem.com/products/napabucasin.html

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>  <Target> (489)
GLUT

>  <Form> (489)
free base

>  <CAS> (489)
724741-75-7

>  <URL> (489)
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Secretase

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>  <CAS> (490)
292632-98-5

>  <URL> (490)
http://selleckchem.com/products/l-685-458.html

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O4I2.cdx
csChFnd80/01152511372D

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OCT

>  <Form> (491)
free base

>  <CAS> (491)
165682-93-9

>  <URL> (491)
http://selleckchem.com/products/o4i2.html

$$$$
ASP015K.cdx
csChFnd80/01152511372D

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2715

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C18H22N4O2

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326.39288

>  <Cat> (492)
S7650

>  <Name> (492)
Peficitinib (ASP015K)

>  <Synonyms> (492)
JNJ-54781532

>  <Target> (492)
JAK

>  <Form> (492)
free base

>  <CAS> (492)
944118-01-8

>  <URL> (492)
http://selleckchem.com/products/peficitinb-asp015k-jnj-54781532.html

$$$$
O4I1.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (493)
2728

>  <Formula> (493)
C16H15NO2

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S7943

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O4I1

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N/A

>  <Target> (493)
OCT

>  <Form> (493)
free base

>  <CAS> (493)
175135-47-4

>  <URL> (493)
http://selleckchem.com/products/o4i1.html

$$$$
SW033291-1.cdx
csChFnd80/01152511372D

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C21H20N2OS3

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>  <Cat> (494)
S7900

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SW033291

>  <Synonyms> (494)
N/A

>  <Target> (494)
Dehydrogenase

>  <Form> (494)
free base

>  <CAS> (494)
459147-39-8

>  <URL> (494)
http://selleckchem.com/products/sw033291.html

$$$$
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 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (499)
2739

>  <Formula> (499)
C27H34N4O5

>  <MolWeight> (499)
494.58266

>  <Cat> (499)
S7238

>  <Name> (499)
NVP-TNKS656

>  <Synonyms> (499)
N/A

>  <Target> (499)
PARP

>  <Form> (499)
free base

>  <CAS> (499)
1419949-20-4

>  <URL> (499)
http://selleckchem.com/products/nvp-tnks656.html

$$$$
Ripasudil (K-115) hydrochloride dihydrate.cdx
csChFnd80/01152511372D

 25 24  0  0  0  0  0  0  0  0999 V2000
    9.9244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9244    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8231    6.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  1  0  0  0
M  END
>  <Mol_ID> (500)
2743

>  <Formula> (500)
C15H23ClFN3O4S

>  <MolWeight> (500)
395.8772232

>  <Cat> (500)
S7995

>  <Name> (500)
Ripasudil (K-115) hydrochloride dihydrate

>  <Synonyms> (500)
N/A

>  <Target> (500)
ROCK

>  <Form> (500)
Hydrochloride dihydrate

>  <CAS> (500)
887375-67-9

>  <URL> (500)
http://selleckchem.com/products/ripasudil-k-115.html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/01152511372D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (501)
2747

>  <Formula> (501)
C26H24N6O2

>  <MolWeight> (501)
452.50776

>  <Cat> (501)
S7936

>  <Name> (501)
Belumosudil (KD025)

>  <Synonyms> (501)
SLx-2119

>  <Target> (501)
ROCK

>  <Form> (501)
free base

>  <CAS> (501)
911417-87-3

>  <URL> (501)
http://selleckchem.com/products/kd025-(slx-2119).html

$$$$
STA-21.cdx
csChFnd80/01152511372D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 14  8  1  0  0  0  0
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 18 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
>  <Mol_ID> (502)
2750

>  <Formula> (502)
C19H14O4

>  <MolWeight> (502)
306.31206

>  <Cat> (502)
S7951

>  <Name> (502)
Ochromycinone (STA-21)

>  <Synonyms> (502)
N/A

>  <Target> (502)
STAT

>  <Form> (502)
free base

>  <CAS> (502)
111540-00-2

>  <URL> (502)
http://selleckchem.com/products/sta-21.html

$$$$
CC-223.cdx
csChFnd80/01152511372D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (503)
2751

>  <Formula> (503)
C21H27N5O3

>  <MolWeight> (503)
397.47078

>  <Cat> (503)
S7886

>  <Name> (503)
Onatasertib (CC 223)

>  <Synonyms> (503)
ATG-008

>  <Target> (503)
mTOR

>  <Form> (503)
free base

>  <CAS> (503)
1228013-30-6

>  <URL> (503)
http://selleckchem.com/products/cc-223.html

$$$$
GSK2141795.cdx
csChFnd80/01152511372D

 28 30  0  0  0  0  0  0  0  0999 V2000
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S7924

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Calcium Channel

>  <Form> (505)
free base

>  <CAS> (505)
71145-03-4

>  <URL> (505)
http://selleckchem.com/products/bay-k-8644.html

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VPS34-IN1.cdx
csChFnd80/01152511372D

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2758

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C21H24ClN7O

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VPS34-IN1

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Vps34-IN-1

>  <Target> (506)
Autophagy,PI3K

>  <Form> (506)
free base

>  <CAS> (506)
1383716-33-3

>  <URL> (506)
http://selleckchem.com/products/vps34-in1.html

$$$$
AZ6102.cdx
csChFnd80/01152511372D

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AZ-6102

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PPAR

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free base

>  <CAS> (507)
1645286-75-4

>  <URL> (507)
http://selleckchem.com/products/az6102.html

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>  <Formula> (508)
C16H11BrN2O

>  <MolWeight> (508)
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>  <Cat> (508)
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>  <Name> (508)
Kenpaullone

>  <Synonyms> (508)
9-Bromopaullone, NSC-664704

>  <Target> (508)
CDK

>  <Form> (508)
free base

>  <CAS> (508)
142273-20-9

>  <URL> (508)
http://selleckchem.com/products/kenpaullone.html

$$$$
PIK-III.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (509)
2764

>  <Formula> (509)
C17H17N7

>  <MolWeight> (509)
319.36378

>  <Cat> (509)
S7683

>  <Name> (509)
PIK-III

>  <Synonyms> (509)
VPS34-IN2

>  <Target> (509)
Autophagy,LC3,PI3K

>  <Form> (509)
free base

>  <CAS> (509)
1383716-40-2

>  <URL> (509)
http://selleckchem.com/products/pik-iii.html

$$$$
Pluripotin (SC1).cdx
csChFnd80/01152511372D

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2769

>  <Formula> (510)
C27H25F3N8O2

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>  <Cat> (510)
S7752

>  <Name> (510)
Pluripotin (SC1)

>  <Synonyms> (510)
N/A

>  <Target> (510)
ERK,S6 Kinase

>  <Form> (510)
free base

>  <CAS> (510)
839707-37-8

>  <URL> (510)
http://selleckchem.com/products/pluripotin-sc1.html

$$$$
PLX7904.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (511)
2771

>  <Formula> (511)
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>  <MolWeight> (511)
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>  <Cat> (511)
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>  <Name> (511)
PLX7904

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PB04

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Raf

>  <Form> (511)
free base

>  <CAS> (511)
1393465-84-3

>  <URL> (511)
http://selleckchem.com/products/plx7904.html

$$$$
GSK2292767.cdx
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M  END
>  <Mol_ID> (512)
2782

>  <Formula> (512)
C24H28N6O5S

>  <MolWeight> (512)
512.58132

>  <Cat> (512)
S7938

>  <Name> (512)
GSK2292767

>  <Synonyms> (512)
N/A

>  <Target> (512)
PI3K

>  <Form> (512)
free base

>  <CAS> (512)
1254036-66-2

>  <URL> (512)
http://selleckchem.com/products/gsk2292767.html

$$$$
L755507.cdx
csChFnd80/01152511372D

 41 43  0  0  0  0  0  0  0  0999 V2000
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  2  3  1  0  0  0  0
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  2  7  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 24  1  0  0  0  0
 29 32  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (513)
2786

>  <Formula> (513)
C30H40N4O6S

>  <MolWeight> (513)
584.7268

>  <Cat> (513)
S7974

>  <Name> (513)
L755507

>  <Synonyms> (513)
N/A

>  <Target> (513)
Adrenergic Receptor,CRISPR/Cas9

>  <Form> (513)
free base

>  <CAS> (513)
159182-43-1

>  <URL> (513)
http://selleckchem.com/products/l755507.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/01152511372D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  6  2  0  0  0  0
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  4  8  1  0  0  0  0
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  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
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 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (514)
2790

>  <Formula> (514)
C29H50O2

>  <MolWeight> (514)
430.7061

>  <Cat> (514)
S4686

>  <Name> (514)
Vitamin E

>  <Synonyms> (514)
Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (514)
COX,VEGFR

>  <Form> (514)
free base

>  <CAS> (514)
59-02-9

>  <URL> (514)
http://selleckchem.com/products/vitamin-e.html

$$$$
S4706 Eugenol.cdx
csChFnd80/01152511372D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0462    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6334    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2140    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (515)
2793

>  <Formula> (515)
C10H12O2

>  <MolWeight> (515)
164.20108

>  <Cat> (515)
S4706

>  <Name> (515)
Eugenol

>  <Synonyms> (515)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (515)
Immunology & Inflammation related

>  <Form> (515)
Free Base

>  <CAS> (515)
97-53-0

>  <URL> (515)
http://selleckchem.com/products/eugenol.html

$$$$
PRIMA-1.cdx
csChFnd80/01152511372D

 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
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  3  1  0  0  0  0
  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (516)
2796

>  <Formula> (516)
C9H15NO3

>  <MolWeight> (516)
185.2203

>  <Cat> (516)
S7723

>  <Name> (516)
PRIMA-1

>  <Synonyms> (516)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (516)
p53

>  <Form> (516)
free base

>  <CAS> (516)
5608-24-2

>  <URL> (516)
http://selleckchem.com/products/prima-1.html

$$$$
LY333531.cdx
csChFnd80/01152511372D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.1134    7.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892    7.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6161    6.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    6.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    5.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (517)
2797

>  <Formula> (517)
C28H29ClN4O3

>  <MolWeight> (517)
505.00786

>  <Cat> (517)
S7663

>  <Name> (517)
Ruboxistaurin (LY333531) HCl

>  <Synonyms> (517)
Ruboxistaurin hydrochloride,  LY333531 hydrochloride

>  <Target> (517)
PKC

>  <Form> (517)
hydrochloride

>  <CAS> (517)
169939-93-9

>  <URL> (517)
http://selleckchem.com/products/ly333531.html

$$$$
SIS3.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (518)
2799

>  <Formula> (518)
C28H28ClN3O3

>  <MolWeight> (518)
489.99322

>  <Cat> (518)
S7959

>  <Name> (518)
SIS3 HCl

>  <Synonyms> (518)
N/A

>  <Target> (518)
TGF-beta/Smad

>  <Form> (518)
hydrochloride

>  <CAS> (518)
521984-48-5

>  <URL> (518)
https://www.selleckchem.com/products/sis3-hcl.html

$$$$
AZD8835.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (519)
2801

>  <Formula> (519)
C22H31N9O3

>  <MolWeight> (519)
469.54004

>  <Cat> (519)
S7966

>  <Name> (519)
AZD8835

>  <Synonyms> (519)
N/A

>  <Target> (519)
PI3K

>  <Form> (519)
free base

>  <CAS> (519)
1620576-64-8

>  <URL> (519)
http://selleckchem.com/products/azd8835.html

$$$$
BMS-911543.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (520)
2804

>  <Formula> (520)
C23H28N8O

>  <MolWeight> (520)
432.52142

>  <Cat> (520)
S7144

>  <Name> (520)
BMS-911543

>  <Target> (520)
JAK

>  <Form> (520)
free base

>  <CAS> (520)
1271022-90-2

>  <URL> (520)
http://selleckchem.com/products/bms-911543.html

$$$$
GSK269962.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (521)
2813

>  <Formula> (521)
C29H31ClN8O5

>  <MolWeight> (521)
607.06004

>  <Cat> (521)
S7687

>  <Name> (521)
GSK269962A HCl

>  <Synonyms> (521)
GSK269962B, GSK269962, GSK 269962

>  <Target> (521)
ROCK

>  <Form> (521)
hydrochloride

>  <CAS> (521)
2095432-71-4

>  <URL> (521)
http://selleckchem.com/products/gsk269962.html

$$$$
CC-115.cdx
csChFnd80/01152511372D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (522)
2817

>  <Formula> (522)
C16H16N8O

>  <MolWeight> (522)
336.35124

>  <Cat> (522)
S7891

>  <Name> (522)
CC-115

>  <Synonyms> (522)
N/A

>  <Target> (522)
DNA-PK,mTOR

>  <Form> (522)
free base

>  <CAS> (522)
1228013-15-7

>  <URL> (522)
http://selleckchem.com/products/cc-115.html

$$$$
Y-39983 HCl.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (523)
2818

>  <Formula> (523)
C16H18Cl2N4O

>  <MolWeight> (523)
353.24632

>  <Cat> (523)
S7935

>  <Name> (523)
Y-39983 HCl

>  <Synonyms> (523)
Y-33075 HCl

>  <Target> (523)
ROCK

>  <Form> (523)
dihydrochloride

>  <CAS> (523)
173897-44-4

>  <URL> (523)
http://selleckchem.com/products/y-39983-hcl.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/01152511372D

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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    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 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 11  1  0  0  0  0
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 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (524)
2819

>  <Formula> (524)
C10H17NO3

>  <MolWeight> (524)
199.24688

>  <Cat> (524)
S7724

>  <Name> (524)
Eprenetapopt (APR-246)

>  <Synonyms> (524)
PRIMA-1MET

>  <Target> (524)
Apoptosis related,Autophagy,p53

>  <Form> (524)
free base

>  <CAS> (524)
5291-32-7

>  <URL> (524)
http://selleckchem.com/products/apr-246-prima-1met.html

$$$$
GSK2269557.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (528)
2831

>  <Formula> (528)
C29H28F5N3O5S

>  <MolWeight> (528)
625.606736

>  <Cat> (528)
S7923

>  <Name> (528)
SH5-07 (SH-5-07)

>  <Synonyms> (528)
N/A

>  <Target> (528)
STAT

>  <Form> (528)
free base

>  <CAS> (528)
1456632-41-9

>  <URL> (528)
http://selleckchem.com/products/sh5-07.html

$$$$
CC-122.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (529)
2835

>  <Formula> (529)
C14H14N4O3

>  <MolWeight> (529)
286.28596

>  <Cat> (529)
S7892

>  <Name> (529)
Avadomide (CC-122)

>  <Synonyms> (529)
N/A

>  <Target> (529)
E3 Ligase ,Immunology & Inflammation related

>  <Form> (529)
Free Base

>  <CAS> (529)
1015474-32-4

>  <URL> (529)
http://selleckchem.com/products/cc-122.html

$$$$
CP21R7 (CP21).cdx
csChFnd80/01152511372D

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    4.9617    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3617    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3062    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (530)
2837

>  <Formula> (530)
C19H15N3O2

>  <MolWeight> (530)
317.3413

>  <Cat> (530)
S7954

>  <Name> (530)
CP21R7 (CP21)

>  <Synonyms> (530)
N/A

>  <Target> (530)
GSK-3,Wnt/beta-catenin

>  <Form> (530)
free base

>  <CAS> (530)
125314-13-8

>  <URL> (530)
http://selleckchem.com/products/cp21r7-cp21.html

$$$$
S5144 Neferine.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (531)
2858

>  <Formula> (531)
C38H44N2O6

>  <MolWeight> (531)
624.76576

>  <Cat> (531)
S5144

>  <Name> (531)
Neferine

>  <Synonyms> (531)
(R)-1,2-Dimethoxyaporphine

>  <Target> (531)
Akt,Apoptosis related,Autophagy,HIV,NF-¦ÊB,Nrf2

>  <Form> (531)
free base

>  <CAS> (531)
2292-16-2

>  <URL> (531)
http://selleckchem.com/products/neferine.html

$$$$
IPI-3063.cdx
csChFnd80/01152511372D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (532)
2870

>  <Formula> (532)
C25H25N7O2

>  <MolWeight> (532)
455.5117

>  <Cat> (532)
S7335

>  <Name> (532)
IPI-3063

>  <Synonyms> (532)
N/A

>  <Target> (532)
PI3K

>  <Form> (532)
free base

>  <CAS> (532)
1425043-73-7

>  <URL> (532)
http://selleckchem.com/products/ipi-3063.html

$$$$
S5122 Abietic Acid.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (533)
2888

>  <Formula> (533)
C20H30O2

>  <MolWeight> (533)
302.451

>  <Cat> (533)
S5122

>  <Name> (533)
Abietic Acid

>  <Synonyms> (533)
Sylvic acid, Abietate, L-Abietic acid, Rosin Acid

>  <Target> (533)
Lipoxygenase

>  <Form> (533)
free base

>  <CAS> (533)
514-10-3

>  <URL> (533)
http://selleckchem.com/products/abietic-acid.html

$$$$
S5201 Acetylisovaleryltylosin Tartrate.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (534)
2916

>  <Formula> (534)
C57H93NO25

>  <MolWeight> (534)
1192.34002

>  <Cat> (534)
S5201

>  <Name> (534)
Acetylisovaleryltylosin Tartrate

>  <Synonyms> (534)
AK105039

>  <Target> (534)
Bacterial

>  <Form> (534)
tartrate

>  <CAS> (534)
63428-13-7

>  <URL> (534)
http://selleckchem.com/products/acetylisovaleryltylosin-tartrate.html

$$$$
INCB39110 (Itacitinib).cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (535)
2924

>  <Formula> (535)
C26H23F4N9O

>  <MolWeight> (535)
553.5141328

>  <Cat> (535)
S7812

>  <Name> (535)
Itacitinib (INCB39110)

>  <Synonyms> (535)
N/A

>  <Target> (535)
JAK

>  <Form> (535)
free base

>  <CAS> (535)
1334298-90-6

>  <URL> (535)
http://selleckchem.com/products/itacitinib-incb39110.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (536)
2934

>  <Formula> (536)
C21H17ClF4N4O4

>  <MolWeight> (536)
500.8306928

>  <Cat> (536)
S5077

>  <Name> (536)
Regorafenib (BAY-734506) Monohydrate

>  <Synonyms> (536)
Fluoro-sorafenib, Resihance, Stivarga, regorafaenib monohydrate

>  <Target> (536)
c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (536)
monohydrate

>  <CAS> (536)
1019206-88-2

>  <URL> (536)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S4862 Squalene.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (537)
2946

>  <Formula> (537)
C30H50

>  <MolWeight> (537)
410.718

>  <Cat> (537)
S4862

>  <Name> (537)
Squalene

>  <Synonyms> (537)
Spinacene, Supraene, trans-Squalene

>  <Target> (537)
Fungal

>  <Form> (537)
free base

>  <CAS> (537)
111-02-4

>  <URL> (537)
http://selleckchem.com/products/squalene.html

$$$$
S4970 Nerol.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (538)
2951

>  <Formula> (538)
C10H18O

>  <MolWeight> (538)
154.24932

>  <Cat> (538)
S4970

>  <Name> (538)
Nerol

>  <Synonyms> (538)
Cis-Geraniol, Neryl alcohol

>  <Target> (538)
Fungal,ROS

>  <Form> (538)
free base

>  <CAS> (538)
106-25-2

>  <URL> (538)
http://selleckchem.com/products/nerol.html

$$$$
S3880 Schisantherin A.cdx
csChFnd80/01152511372D

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  6 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (539)
2974

>  <Formula> (539)
C30H32O9

>  <MolWeight> (539)
536.56968

>  <Cat> (539)
S3880

>  <Name> (539)
Schisantherin A

>  <Synonyms> (539)
Gomisin C, Schisanwilsonin H, Arisanschinin K

>  <Target> (539)
NF-¦ÊB

>  <Form> (539)
free base

>  <CAS> (539)
58546-56-8

>  <URL> (539)
http://selleckchem.com/products/schisantherin-a.html

$$$$
S4999 Avermectin B1.cdx
csChFnd80/01152511372D

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 53 54  1  0  0  0  0
M  END
>  <Mol_ID> (540)
2981

>  <Formula> (540)
C48H72O14

>  <MolWeight> (540)
873.07688

>  <Cat> (540)
S4999

>  <Name> (540)
Avermectin B1

>  <Synonyms> (540)
abamectin

>  <Target> (540)
Parasite

>  <CAS> (540)
71751-41-2

>  <URL> (540)
http://selleckchem.com/products/avermectin.html

$$$$
S5060 Metadoxine.cdx
csChFnd80/01152511372D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6360    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    4.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8566    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2099    3.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9975    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  8  1  1  0  0  0  0
  5  2  2  0  0  0  0
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 12  5  1  0  0  0  0
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 17 16  2  0  0  0  0
 21 16  1  0  0  0  0
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M  END
>  <Mol_ID> (541)
2982

>  <Formula> (541)
C13H18N2O6

>  <MolWeight> (541)
298.29182

>  <Cat> (541)
S5060

>  <Name> (541)
Metadoxine

>  <Synonyms> (541)
Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat

>  <Target> (541)
5-HT Receptor

>  <Form> (541)
salt

>  <CAS> (541)
74536-44-0

>  <URL> (541)
http://selleckchem.com/products/metadoxine.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/01152511372D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.0494    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (542)
2997

>  <Formula> (542)
C13H8O4

>  <MolWeight> (542)
228.20022

>  <Cat> (542)
S5312

>  <Name> (542)
Urolithin A

>  <Synonyms> (542)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (542)
Mitophagy

>  <Form> (542)
free base

>  <CAS> (542)
1143-70-0

>  <URL> (542)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5243 Ruxolitinib  Phosphate.cdx
csChFnd80/01152511372D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5542    2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 14 10  2  0  0  0  0
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 12 13  1  0  0  0  0
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 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
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 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (543)
3007

>  <Formula> (543)
C17H21N6O4P

>  <MolWeight> (543)
404.360201

>  <Cat> (543)
S5243

>  <Name> (543)
Ruxolitinib Phosphate

>  <Synonyms> (543)
INCB018424, INC424

>  <Target> (543)
Apoptosis related,Autophagy,JAK,Mitophagy

>  <Form> (543)
phosphate

>  <CAS> (543)
1092939-17-7

>  <URL> (543)
http://selleckchem.com/products/ruxolitinib-phosphate.html

$$$$
S5313 SC66.cdx
csChFnd80/01152511372D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
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    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 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
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   10.9119    2.8000    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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 13  8  1  0  0  0  0
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 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (544)
3012

>  <Formula> (544)
C18H16N2O

>  <MolWeight> (544)
276.33244

>  <Cat> (544)
S5313

>  <Name> (544)
SC66

>  <Synonyms> (544)
N/A

>  <Target> (544)
Akt

>  <Form> (544)
free base

>  <CAS> (544)
871361-88-5

>  <URL> (544)
http://selleckchem.com/products/sc66.html

$$$$
S5314 HTHQ.cdx
csChFnd80/01152511372D

 17 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
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    0.0000 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
  1  2  1  0  0  0  0
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (545)
3013

>  <Formula> (545)
C15H24O2

>  <MolWeight> (545)
236.34986

>  <Cat> (545)
S5314

>  <Name> (545)
HTHQ (1-O-Hexyl-2,3,5-trimethylhydroquinone)

>  <Synonyms> (545)
N/A

>  <Target> (545)
ROS

>  <CAS> (545)
148081-72-5

>  <URL> (545)
http://selleckchem.com/products/hthq-1-o-hexyl-2-3-5-trimethylhydroquinone.html

$$$$
S5317 UK 5099.cdx
csChFnd80/01152511372D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0509    9.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509    7.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    7.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1729   10.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4290    9.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    3.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814    5.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    6.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    5.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    6.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4290    6.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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 15 20  2  0  0  0  0
  6 15  1  0  0  0  0
  3  8  1  0  0  0  0
 21 22  3  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (546)
3015

>  <Formula> (546)
C18H12N2O2

>  <MolWeight> (546)
288.30008

>  <Cat> (546)
S5317

>  <Name> (546)
UK 5099

>  <Synonyms> (546)
PF-1005023

>  <Target> (546)
Mitochondrial pyruvate carrier

>  <CAS> (546)
56396-35-1

>  <URL> (546)
http://selleckchem.com/products/uk5099.html

$$$$
S5343 Vanillic acid.cdx
csChFnd80/01152511372D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4183    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    6.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (547)
3041

>  <Formula> (547)
C8H8O4

>  <MolWeight> (547)
168.14672

>  <Cat> (547)
S5343

>  <Name> (547)
Vanillic acid

>  <Synonyms> (547)
4-hydroxy-3-methoxybenzoic acid

>  <Target> (547)
NF-¦ÊB

>  <Form> (547)
free base

>  <CAS> (547)
121-34-6

>  <URL> (547)
http://selleckchem.com/products/vanillic-acid.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/01152511372D

 26 29  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  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
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  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  1  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
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    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    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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    6.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.4077    0.0000 H   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
    9.0387    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
 17 24  2  0  0  0  0
 24 25  1  4  0  0  0
 16 26  2  0  0  0  0
M  END
>  <Mol_ID> (548)
3062

>  <Formula> (548)
C21H28O2

>  <MolWeight> (548)
312.44582

>  <Cat> (548)
S3792

>  <Name> (548)
Guggulsterone E&Z

>  <Synonyms> (548)
N/A

>  <Target> (548)
FXR

>  <Form> (548)
free base

>  <CAS> (548)
95975-55-6

>  <URL> (548)
http://selleckchem.com/products/guggulsterone.html

$$$$
S4853 Ecabet sodium.cdx
csChFnd80/01152511372D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4246    4.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6320    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    3.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    6.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6320    6.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.7894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6320    2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    6.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    9.0901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697    7.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357   10.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    9.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    9.0901    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2697    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    2.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    9.1157    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  6  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  6  0  0  0
  8 16  1  1  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (549)
3069

>  <Formula> (549)
C20H27NaO5S

>  <MolWeight> (549)
402.48015

>  <Cat> (549)
S4853

>  <Name> (549)
Ecabet sodium

>  <Synonyms> (549)
TA-2711, TA-2711E

>  <Target> (549)
ROS

>  <Form> (549)
sodium salt

>  <CAS> (549)
86408-72-2

>  <URL> (549)
http://selleckchem.com/products/ecabet-sodium.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/01152511372D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.5125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.4126    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2748    6.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.1126    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (550)
3080

>  <Formula> (550)
C14H10F3NO5

>  <MolWeight> (550)
329.2281096

>  <Cat> (550)
S5325

>  <Name> (550)
Nitisinone

>  <Synonyms> (550)
NTBC, Nitisone, SC0735

>  <Target> (550)
Others

>  <Form> (550)
free base

>  <CAS> (550)
104206-65-7

>  <URL> (550)
http://selleckchem.com/products/nitisinone.html

$$$$
S5364 DY131.cdx
csChFnd80/01152511372D

 23 24  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    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
   14.5492    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 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  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
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (551)
3101

>  <Formula> (551)
C18H21N3O2

>  <MolWeight> (551)
311.37824

>  <Cat> (551)
S5364

>  <Name> (551)
DY131

>  <Synonyms> (551)
N/A

>  <Target> (551)
Estrogen/progestogen Receptor

>  <Form> (551)
free base

>  <CAS> (551)
95167-41-2

>  <URL> (551)
http://selleckchem.com/products/dy131.html

$$$$
S5380 7-Hydroxyflavone.cdx
csChFnd80/01152511372D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (552)
3110

>  <Formula> (552)
C15H10O3

>  <MolWeight> (552)
238.2381

>  <Cat> (552)
S5380

>  <Name> (552)
7-Hydroxyflavone

>  <Synonyms> (552)
N/A

>  <Target> (552)
P450 (e.g. CYP17)

>  <Form> (552)
free base

>  <CAS> (552)
6665-86-7

>  <URL> (552)
http://selleckchem.com/products/7-hydroxyflavone.html

$$$$
S5383 Erucic acid.cdx
csChFnd80/01152511372D

 24 23  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
    7.2746    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
    8.4870    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
    9.6995    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
   10.9119    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
   12.1244    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
   13.3368    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
   14.5492    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
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6995    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
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (553)
3112

>  <Formula> (553)
C22H42O2

>  <MolWeight> (553)
338.56768

>  <Cat> (553)
S5383

>  <Name> (553)
Erucic acid

>  <Synonyms> (553)
cis-13-docosenoic acid

>  <Target> (553)
PI3K

>  <Form> (553)
free base

>  <CAS> (553)
112-86-7

>  <URL> (553)
http://selleckchem.com/products/erucic-acid.html

$$$$
S5439 5-Bromoindole.cdx
csChFnd80/01152511372D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6292    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    0.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8093    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (554)
3131

>  <Formula> (554)
C8H6BrN

>  <MolWeight> (554)
196.04394

>  <Cat> (554)
S5439

>  <Name> (554)
5-Bromoindole

>  <Synonyms> (554)
N/A

>  <Target> (554)
GSK-3

>  <Form> (554)
free base

>  <CAS> (554)
10075-50-0

>  <URL> (554)
http://selleckchem.com/products/5-bromoindole.html

$$$$
S5440 Berberine Sulfate.cdx
csChFnd80/01152511372D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    2.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5300    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    3.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7300    2.5311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  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
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 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
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 22 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (555)
3132

>  <Formula> (555)
C20H19NO8S

>  <MolWeight> (555)
433.43176

>  <Cat> (555)
S5440

>  <Name> (555)
Berberine Sulfate

>  <Synonyms> (555)
Umbellatine Sulfate

>  <Target> (555)
Bacterial

>  <Form> (555)
sulfate

>  <CAS> (555)
633-66-9

>  <URL> (555)
http://selleckchem.com/products/berberine-sulfate.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/01152511372D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    7.0063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082    7.0189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6849    9.1126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2600    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    8.4189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1243    6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776   10.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1097    9.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1316    4.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  1  0  0  0
 25 29  1  0  0  0  0
 29 32  1  1  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (556)
3138

>  <Formula> (556)
C21H20O12

>  <MolWeight> (556)
464.3763

>  <Cat> (556)
S5453

>  <Name> (556)
Hyperoside

>  <Synonyms> (556)
Hyperin, Quercetin 3-galactoside

>  <Target> (556)
NF-¦ÊB

>  <Form> (556)
free base

>  <CAS> (556)
482-36-0

>  <URL> (556)
http://selleckchem.com/products/hyperoside.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/01152511372D

 60 67  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2167    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4269    2.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    4.9015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8429    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2668    2.0888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4745    2.7842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4801    4.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673    4.8862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0491    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6808    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8920    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1046    2.0888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1052    4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8871    4.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3178    4.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3070    2.7913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5011    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7137    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7241    4.1635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7523    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5316    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9338    4.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.3568    4.8031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1711    6.9274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3735    6.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5985    6.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6319    8.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4295    9.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    8.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0031    2.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8851    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
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 15 14  1  1  0  0  0
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 31 36  1  0  0  0  0
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 16 20  1  0  0  0  0
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 17 18  1  0  0  0  0
  1 40  1  6  0  0  0
 19 20  1  0  0  0  0
  4 41  1  6  0  0  0
  1  6  1  0  0  0  0
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  2  3  1  0  0  0  0
  9 43  1  6  0  0  0
  3  4  1  0  0  0  0
 10 44  1  6  0  0  0
  4  5  1  0  0  0  0
 20 45  1  6  0  0  0
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 30 48  1  6  0  0  0
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 23 24  1  0  0  0  0
 16 50  1  1  0  0  0
  5  6  1  0  0  0  0
 19 51  1  1  0  0  0
  8 13  1  0  0  0  0
 24 52  1  1  0  0  0
  9 10  1  0  0  0  0
 27 53  1  1  0  0  0
 10 11  1  0  0  0  0
 32 54  1  1  0  0  0
 53 54  1  0  0  0  0
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 31 55  1  1  0  0  0
 24 28  1  0  0  0  0
 35 56  1  0  0  0  0
 27 25  1  0  0  0  0
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 25 26  2  0  0  0  0
 38 58  1  0  0  0  0
 27 28  1  0  0  0  0
 16 59  1  0  0  0  0
 11 12  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (557)
3139

>  <Formula> (557)
C42H68O13

>  <MolWeight> (557)
780.98152

>  <Cat> (557)
S5454

>  <Name> (557)
Saikosaponin D

>  <Synonyms> (557)
N/A

>  <Target> (557)
ATPase

>  <Form> (557)
free base

>  <CAS> (557)
20874-52-6

>  <URL> (557)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/01152511372D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2942    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5155    0.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9320    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    4.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104    2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1404    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3613    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1404    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3613    4.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8414    4.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (558)
3141

>  <Formula> (558)
C20H20O4

>  <MolWeight> (558)
324.3704

>  <Cat> (558)
S5456

>  <Name> (558)
Isobavachalcone

>  <Synonyms> (558)
Corylifolinin

>  <Target> (558)
Bacterial

>  <Form> (558)
free base

>  <CAS> (558)
20784-50-3

>  <URL> (558)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/01152511372D

 33 35  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
    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 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    4.9000    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    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    6.0622    8.4000    0.0000 C   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
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    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
   10.9119    4.2000    0.0000 C   0  0  2  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
   10.9119    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 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
   10.9119    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
  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
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 18  1  1  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  6  0  0  0
 26 29  1  0  0  0  0
 26 30  1  1  0  0  0
 27 31  1  1  0  0  0
 27 29  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (559)
3142

>  <Formula> (559)
C22H26O11

>  <MolWeight> (559)
466.43524

>  <Cat> (559)
S5457

>  <Name> (559)
Curculigoside

>  <Synonyms> (559)
Curculigoside A

>  <Target> (559)
Immunology & Inflammation related

>  <Form> (559)
free base

>  <CAS> (559)
85643-19-2

>  <URL> (559)
http://selleckchem.com/products/curculigoside.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/01152511372D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    4.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1572    4.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7210    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9417    3.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3787    5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9821    5.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2093    6.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1998    0.0000 C   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 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  2  0  0  0  0
  8 10  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (560)
3149

>  <Formula> (560)
C20H16O5

>  <MolWeight> (560)
336.33804

>  <Cat> (560)
S5464

>  <Name> (560)
Psoralidin

>  <Synonyms> (560)
N/A

>  <Target> (560)
Estrogen/progestogen Receptor

>  <Form> (560)
free base

>  <CAS> (560)
18642-23-4

>  <URL> (560)
http://selleckchem.com/products/psoralidin.html

$$$$
S5521 Eosin Y Disodium Trihydrate.cdx
csChFnd80/01152511372D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.0714    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9388    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7714    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    6.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    6.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    6.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5943    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    7.4870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    3.2870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.7087    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    7.4870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.9212    3.2870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0652    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    6.0870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.9212    6.0870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0716    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.2125    6.1066    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  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
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 21  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 24  1  0  0  0  0
 18 27  2  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (561)
3164

>  <Formula> (561)
C20H6Br4Na2O5

>  <MolWeight> (561)
691.85418

>  <Cat> (561)
S5521

>  <Name> (561)
Eosin Y Disodium

>  <Synonyms> (561)
N/A

>  <Target> (561)
Others

>  <Form> (561)
disodium salt

>  <CAS> (561)
17372-87-1

>  <URL> (561)
http://selleckchem.com/products/eosin-y-disodium.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/01152511372D

 72 80  0  0  0  0  0  0  0  0999 V2000
   27.7632   15.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7632   16.8217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5586   14.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0955   14.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9166   14.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0955   17.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   17.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9166   18.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3415   15.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   13.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9155   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5309   18.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3288   16.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5717   18.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   14.7207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3415   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7109   19.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8633   19.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9075   15.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5696   20.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8763   20.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9075   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904   14.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0035   21.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4859   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2690   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2690   10.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519    9.8138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8474   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8474   10.5056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0519    8.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4133    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4133    7.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    7.0080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    7.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2088    5.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746    9.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746    7.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    6.3163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5577    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    7.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    4.2025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1361    6.3163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1361    4.9069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3406    2.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7746    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    0.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    2.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2804    3.5108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4975    1.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9193    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    2.1011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0637    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5586   16.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2136   14.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   11.9148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 70  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  1  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 71  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  1  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 72  1  1  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  6  0  0  0
 33 36  1  1  0  0  0
 33 34  1  0  0  0  0
 34 37  1  6  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  6  0  0  0
 42 45  1  1  0  0  0
 42 43  1  0  0  0  0
 43 46  1  6  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  6  0  0  0
 51 54  1  1  0  0  0
 51 52  1  0  0  0  0
 52 55  1  6  0  0  0
 53 56  1  0  0  0  0
 57 55  1  1  0  0  0
 56 58  1  0  0  0  0
 56 59  2  0  0  0  0
 57 60  1  0  0  0  0
 57 61  1  0  0  0  0
 60 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  6  0  0  0
 62 65  1  0  0  0  0
 62 66  1  1  0  0  0
 63 67  1  1  0  0  0
 63 65  1  0  0  0  0
 65 68  1  6  0  0  0
 66 69  1  0  0  0  0
M  END
>  <Mol_ID> (562)
3179

>  <Formula> (562)
C49H76O20

>  <MolWeight> (562)
985.11574

>  <Cat> (562)
S5554

>  <Name> (562)
Lanatoside C

>  <Synonyms> (562)
N/A

>  <Target> (562)
Akt,Antiviral,Apoptosis related,Autophagy,JAK,mTOR,PI3K,STAT,Wnt/beta-catenin

>  <Form> (562)
free base

>  <CAS> (562)
17575-22-3

>  <URL> (562)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/01152511372D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (563)
3192

>  <Formula> (563)
C7H4O6

>  <MolWeight> (563)
184.10306

>  <Cat> (563)
S5579

>  <Name> (563)
Chelidonic acid

>  <Synonyms> (563)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (563)
Caspase,Decarboxylase,Immunology & Inflammation related,Interleukins,NF-¦ÊB

>  <Form> (563)
free base

>  <CAS> (563)
99-32-1

>  <URL> (563)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/01152511372D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.6999    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7209    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   10.8386    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3536    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    7.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    5.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2555    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7798    6.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    4.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    8.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    7.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    8.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    6.3459    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
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (564)
3207

>  <Formula> (564)
C20H18O6

>  <MolWeight> (564)
354.35332

>  <Cat> (564)
S3934

>  <Name> (564)
Acetyl Resveratrol

>  <Synonyms> (564)
N/A

>  <Target> (564)
Others

>  <Form> (564)
free base

>  <CAS> (564)
42206-94-0

>  <URL> (564)
https://www.selleckchem.com/products/acetyl-resveratrol.html

$$$$
S5265 TBB.cdx
csChFnd80/01152511372D

 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> (565)
3220

>  <Formula> (565)
C6HBr4N3

>  <MolWeight> (565)
434.70824

>  <Cat> (565)
S5265

>  <Name> (565)
TBB

>  <Synonyms> (565)
4,5,6,7-tetrabromobenzotriazole

>  <Target> (565)
Casein Kinase

>  <CAS> (565)
17374-26-4

>  <URL> (565)
http://selleckchem.com/products/tbb.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/01152511372D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8658    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (566)
3229

>  <Formula> (566)
C14H19NO

>  <MolWeight> (566)
217.30676

>  <Cat> (566)
S5369

>  <Name> (566)
Ethoxyquin

>  <Synonyms> (566)
Santoquin, Santoflex, Quinol

>  <Target> (566)
HSP (HSP90)

>  <Form> (566)
free base

>  <CAS> (566)
91-53-2

>  <URL> (566)
http://selleckchem.com/products/ethoxyquin.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/01152511372D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    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
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3410    2.2305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    3.1246    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2395    1.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928    4.2571    0.0000 O   0  5  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
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  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
  9 11  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
 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
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (567)
3241

>  <Formula> (567)
C10H7N3O4S

>  <MolWeight> (567)
265.24528

>  <Cat> (567)
S5394

>  <Name> (567)
Tizoxanide

>  <Synonyms> (567)
Desacetyl-nitazoxanide

>  <Target> (567)
HCV Protease

>  <Form> (567)
free base

>  <CAS> (567)
173903-47-4

>  <URL> (567)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5494 Salbutamol.cdx
csChFnd80/01152511372D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.8477    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.7970    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8439    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    4.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    2.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6983    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3982    3.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9982    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (568)
3245

>  <Formula> (568)
C13H21NO3

>  <MolWeight> (568)
239.31074

>  <Cat> (568)
S5494

>  <Name> (568)
Salbutamol

>  <Synonyms> (568)
Albuterol

>  <Target> (568)
Adrenergic Receptor

>  <Form> (568)
free base

>  <CAS> (568)
18559-94-9

>  <URL> (568)
https://www.selleckchem.com/products/salbutamol.html

$$$$

csChFnd80/01152511372D

 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> (569)
3269

>  <Formula> (569)
C10H14N4O2

>  <MolWeight> (569)
222.24376

>  <Cat> (569)
S5836

>  <Name> (569)
IBMX

>  <Synonyms> (569)
Isobutylmethylxanthine, 1-Methyl-3-Isobutylxanthine

>  <Target> (569)
PDE

>  <Form> (569)
Free Base

>  <CAS> (569)
28822-58-4

>  <URL> (569)
http://www.selleckchem.com/products/ibmx.html

$$$$

csChFnd80/01152511372D

 45 48  0  0  0  0  0  0  0  0999 V2000
    4.8954    2.8655    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8954    4.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1025    2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384    4.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    4.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1025    0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    2.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384    6.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    6.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966    0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5271    2.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    4.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    2.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    4.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    7.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3714    7.1044    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7247    2.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3714    8.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6088    6.3899    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4296    1.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9371    3.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0296    4.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8295    1.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5295    2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5295    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9295    2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6295    4.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9295    5.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0295    4.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5575    5.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6040    6.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7144    5.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7256    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8542    6.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9021    7.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1115    5.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0949    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5452    7.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8025    4.0201    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  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 14  1  0  0  0  0
  8 15  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
 10 19  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 20  2  0  0  0  0
 15 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  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
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 38 42  1  0  0  0  0
 39 43  2  0  0  0  0
 40 44  2  0  0  0  0
 41 44  1  0  0  0  0
 42 45  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (570)
3282

>  <Formula> (570)
C36H41N3O6

>  <MolWeight> (570)
611.72724

>  <Cat> (570)
S5861

>  <Name> (570)
Lercanidipine

>  <Synonyms> (570)
N/A

>  <Target> (570)
Calcium Channel

>  <Form> (570)
Free Base

>  <CAS> (570)
100427-26-7

>  <URL> (570)
http://www.selleckchem.com/products/lercanidipine.html

$$$$

csChFnd80/01152511372D

 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> (571)
3292

>  <Formula> (571)
C16H15N3O3

>  <MolWeight> (571)
297.3086

>  <Cat> (571)
S5903

>  <Name> (571)
JANEX-1

>  <Synonyms> (571)
WHI-P131

>  <Target> (571)
JAK

>  <Form> (571)
Free Base

>  <CAS> (571)
202475-60-3

>  <URL> (571)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/01152511372D

 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> (572)
3293

>  <Formula> (572)
C16H13Br2N3O3

>  <MolWeight> (572)
455.10072

>  <Cat> (572)
S5904

>  <Name> (572)
WHI-P97

>  <Synonyms> (572)
N/A

>  <Target> (572)
JAK

>  <Form> (572)
Free Base

>  <CAS> (572)
211555-05-4

>  <URL> (572)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/01152511372D

 18 20  0  0  0  0  0  0  0  0999 V2000
    9.8185    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.8000    0.0000 N   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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    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
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 18  2  0  0  0  0
 10 11  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (573)
3301

>  <Formula> (573)
C15H12N2O

>  <MolWeight> (573)
236.26858

>  <Cat> (573)
S5915

>  <Name> (573)
OAC2

>  <Synonyms> (573)
N/A

>  <Target> (573)
OCT

>  <Form> (573)
Free Base

>  <CAS> (573)
6019-39-2

>  <URL> (573)
http://www.selleckchem.com/products/oac2.html

$$$$

csChFnd80/01152511372D

 29 33  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3125    2.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    6.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    7.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958    8.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    7.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    6.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958    5.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3327    5.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6850    4.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3227    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0473    6.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0373    4.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
  7 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 22 24  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 19 22  1  0  0  0  0
 11 16  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (574)
3303

>  <Formula> (574)
C22H23N5O2

>  <MolWeight> (574)
389.45032

>  <Cat> (574)
S5917

>  <Name> (574)
Solcitinib

>  <Synonyms> (574)
GLPG0778, GSK2586184

>  <Target> (574)
JAK

>  <Form> (574)
Free Base

>  <CAS> (574)
1206163-45-2

>  <URL> (574)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/01152511372D

 25 26  0  0  0  0  0  0  0  0999 V2000
   10.0300    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    2.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    5.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    4.8615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6673    2.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    1.0781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8798    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0922    2.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6349    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  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
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 11 15  1  0  0  0  0
  9 13  1  0  0  0  0
  7  9  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
>  <Mol_ID> (575)
3305

>  <Formula> (575)
C18H22ClN5S

>  <MolWeight> (575)
375.91878

>  <Cat> (575)
S5919

>  <Name> (575)
KHS101 hydrochloride

>  <Synonyms> (575)
N/A

>  <Target> (575)
Microtubule Associated,TACC3

>  <Form> (575)
hydrochloride

>  <CAS> (575)
1784282-12-7

>  <URL> (575)
http://www.selleckchem.com/products/khs101-hydrochloride.html

$$$$

csChFnd80/01152511372D

 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
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    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  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> (576)
3313

>  <Formula> (576)
C13H22O4

>  <MolWeight> (576)
242.31138

>  <Cat> (576)
S5929

>  <Name> (576)
4-Octyl Itaconate

>  <Synonyms> (576)
N/A

>  <Target> (576)
Nrf2

>  <Form> (576)
Free Base

>  <CAS> (576)
3133-16-2

>  <URL> (576)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/01152511372D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  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
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   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (577)
3322

>  <Formula> (577)
C16H11Cl2FO2

>  <MolWeight> (577)
325.1617432

>  <Cat> (577)
S7323

>  <Name> (577)
Itanapraced (CHF 5074)

>  <Synonyms> (577)
CSP-1103

>  <Target> (577)
Secretase,Secretase

>  <Form> (577)
Free Base

>  <CAS> (577)
749269-83-8

>  <URL> (577)
http://www.selleckchem.com/products/chf-5074.html

$$$$
S5372 Methyl Aminolevulinate Hydrochloride.cdx
csChFnd80/01152511372D

 11  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565    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
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  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (578)
3326

>  <Formula> (578)
C6H12ClNO3

>  <MolWeight> (578)
181.61738

>  <Cat> (578)
S5372

>  <Name> (578)
Methyl Aminolevulinate Hydrochloride

>  <Synonyms> (578)
Aminolevulinic acid methyl ester Hydrochloride, Methyl 5-aminolevulinate Hydrochloride

>  <Target> (578)
Others

>  <Form> (578)
free base

>  <CAS> (578)
79416-27-6

>  <URL> (578)
https://www.selleckchem.com/products/methyl-aminolevulinate-hydrochloride.html

$$$$
S5507 Trimebutine maleate.cdx
csChFnd80/01152511372D

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    9.6995    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3995    5.4124    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
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4995    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    7.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   14.6620    4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6533    2.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8788    4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8613    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    4.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8875    6.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0781    2.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8526    0.7343    0.0000 O   0  0  0  0  0  0  0  0  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 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 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  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
M  END
>  <Mol_ID> (579)
3352

>  <Formula> (579)
C26H33NO9

>  <MolWeight> (579)
503.54152

>  <Cat> (579)
S5507

>  <Name> (579)
Trimebutine maleate

>  <Synonyms> (579)
3, 4, 5-Trimethoxybenzoic Acid 2-(Dimethylamino)-2-phenylbutyl Ester Maleate Salt;

>  <Target> (579)
Opioid Receptor

>  <CAS> (579)
34140-59-5

>  <URL> (579)
https://www.selleckchem.com/products/trimebutine-maleate.html

$$$$
S5640 Ethyl caffeate.cdx
csChFnd80/01152511372D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6649    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    4.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2403    3.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0896    3.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    4.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    3.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    5.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7359    4.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389    3.3867    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
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 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (580)
3354

>  <Formula> (580)
C11H12O4

>  <MolWeight> (580)
208.21058

>  <Cat> (580)
S5640

>  <Name> (580)
Ethyl caffeate

>  <Synonyms> (580)
ETHYL 3, 4-DIHYDROXYCINNAMATE

>  <Target> (580)
COX,NF-¦ÊB,NOS,PGES

>  <CAS> (580)
102-37-4

>  <URL> (580)
https://www.selleckchem.com/products/ethyl-caffeate.html

$$$$
S5602 Gallocyanine.cdx
csChFnd80/01152511372D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6567    3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4362    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2291    3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9216    2.3540    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  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
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  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (581)
3375

>  <Formula> (581)
C15H13ClN2O5

>  <MolWeight> (581)
336.72712

>  <Cat> (581)
S5602

>  <Name> (581)
Gallocyanine

>  <Synonyms> (581)
Solid Violet

>  <Target> (581)
Others

>  <Form> (581)
free base

>  <CAS> (581)
1562-85-2

>  <URL> (581)
https://www.selleckchem.com/products/gallocyanine.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/01152511372D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.3179    4.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3179    2.7685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6629    4.6275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.6629    2.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4865    3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1884    6.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2 23  1  6  0  0  0
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  3  9  1  6  0  0  0
  3 27  1  0  0  0  0
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  5 11  1  0  0  0  0
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 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  6  0  0  0
 13 16  1  0  0  0  0
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 15 18  1  0  0  0  0
 15 26  1  1  0  0  0
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 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (582)
3424

>  <Formula> (582)
C21H28O2

>  <MolWeight> (582)
312.44582

>  <Cat> (582)
S5709

>  <Name> (582)
Norgestrel

>  <Synonyms> (582)
WY-3707, SH-70850, SH-850, FH 122-A

>  <Target> (582)
ROS

>  <Form> (582)
free base

>  <CAS> (582)
6533-00-2

>  <URL> (582)
http://selleckchem.com/products/norgestrel.html

$$$$

csChFnd80/01152511372D

 19 18  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 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8540    4.9098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0664    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    3.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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M  END
>  <Mol_ID> (583)
3450

>  <Formula> (583)
C13H21N5O

>  <MolWeight> (583)
263.33874

>  <Cat> (583)
S4366

>  <Name> (583)
Pinacidil

>  <Synonyms> (583)
N/A

>  <Target> (583)
Others

>  <Form> (583)
Free Base

>  <CAS> (583)
85371-64-8

>  <URL> (583)
http://www.selleckchem.com/products/pinacidil.html

$$$$

csChFnd80/01152511372D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (584)
3462

>  <Formula> (584)
C6H10O6

>  <MolWeight> (584)
178.14

>  <Cat> (584)
S4676

>  <Name> (584)
Gluconolactone

>  <Synonyms> (584)
N/A

>  <Target> (584)
Others

>  <Form> (584)
Free Base

>  <CAS> (584)
90-80-2

>  <URL> (584)
http://www.selleckchem.com/products/gluconolactone.html

$$$$

csChFnd80/01152511372D

 42 44  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
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 13  7  1  0  0  0  0
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 17 13  1  0  0  0  0
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 22  9  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 30 36  1  0  0  0  0
 11 37  1  0  0  0  0
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M  END
>  <Mol_ID> (585)
3464

>  <Formula> (585)
C29H37N7O5S

>  <MolWeight> (585)
595.71298

>  <Cat> (585)
S5078

>  <Name> (585)
Osimertinib mesylate

>  <Synonyms> (585)
AZD9291 mesylate

>  <Target> (585)
EGFR

>  <Form> (585)
mesylate

>  <CAS> (585)
1421373-66-1

>  <URL> (585)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/01152511372D

 19 19  0  0  0  0  0  0  0  0999 V2000
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  8  2  0  0  0  0
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M  END
>  <Mol_ID> (586)
3474

>  <Formula> (586)
C13H12Cl2O4

>  <MolWeight> (586)
303.13798

>  <Cat> (586)
S5561

>  <Name> (586)
Ethacrynic Acid

>  <Synonyms> (586)
N/A

>  <Target> (586)
Others

>  <Form> (586)
Free Base

>  <CAS> (586)
58-54-8

>  <URL> (586)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/01152511372D

 19 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (587)
3489

>  <Formula> (587)
C15H8N2O2

>  <MolWeight> (587)
248.23622

>  <Cat> (587)
S5686

>  <Name> (587)
Tryptanthrin

>  <Synonyms> (587)
N/A

>  <Target> (587)
Immunology & Inflammation related

>  <Form> (587)
Free Base

>  <CAS> (587)
13220-57-0

>  <URL> (587)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/01152511372D

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    5.4775    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    7.9616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270    9.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2270    6.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4115    8.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9308    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    3.4287    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6965    3.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    4.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4914    3.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    2.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 20 21  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 17  1  0  0  0  0
  6  8  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
  4 22  1  0  0  0  0
  2  6  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (588)
3521

>  <Formula> (588)
C16H20N7O6PS

>  <MolWeight> (588)
469.412061

>  <Cat> (588)
S5754

>  <Name> (588)
Baricitinib phosphate

>  <Synonyms> (588)
INCB-028050 phosphate, LY-3009104 phosphate

>  <Target> (588)
COVID-19,JAK

>  <Form> (588)
phosphate

>  <CAS> (588)
1187595-84-1

>  <URL> (588)
http://www.selleckchem.com/products/baricitinib-phosphate.html

$$$$

csChFnd80/01152511372D

 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> (589)
3522

>  <Formula> (589)
C11H14O2

>  <MolWeight> (589)
178.22766

>  <Cat> (589)
S5755

>  <Name> (589)
Methyl Eugenol

>  <Synonyms> (589)
4-allylveratrole, eugenyl methyl ether, O-methyleugenol

>  <Target> (589)
Others

>  <Form> (589)
Free Base

>  <CAS> (589)
93-15-2

>  <URL> (589)
http://www.selleckchem.com/products/methyl-eugenol.html

$$$$

csChFnd80/01152511372D

 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> (590)
3538

>  <Formula> (590)
C17H13N3O2

>  <MolWeight> (590)
291.30402

>  <Cat> (590)
S5772

>  <Name> (590)
AS-8351

>  <Synonyms> (590)
N/A

>  <Target> (590)
Histone Demethylase

>  <Form> (590)
Free Base

>  <CAS> (590)
796-42-9

>  <URL> (590)
http://www.selleckchem.com/products/as-8351.html

$$$$

csChFnd80/01152511372D

 34 38  0  0  0  0  0  0  0  0999 V2000
    9.9006    6.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7089    7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5501    6.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3296    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1079    7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9125    8.7592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5463    8.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3396    4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6819    4.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7809    6.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8512    8.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371    9.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    6.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7005    2.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9964    4.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1917    6.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2690    8.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1274    8.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7310    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    3.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9266    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150    9.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3775    2.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3253    7.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3876    1.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    0.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167    2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745    2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (591)
3545

>  <Formula> (591)
C28H27NO4S

>  <MolWeight> (591)
473.58328

>  <Cat> (591)
S5781

>  <Name> (591)
Raloxifene

>  <Synonyms> (591)
Keoxifene, Pharoxifene, LY-139481, LY-156758, CCRIS-7129

>  <Target> (591)
Estrogen/progestogen Receptor

>  <Form> (591)
Free Base

>  <CAS> (591)
84449-90-1

>  <URL> (591)
http://www.selleckchem.com/products/raloxifene.html

$$$$

csChFnd80/01152511372D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.7921    1.5112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    3.3477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855    3.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    5.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    1.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    3.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755    3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711    3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7714    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3781    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575    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
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (592)
3550

>  <Formula> (592)
C16H17BrN2S

>  <MolWeight> (592)
349.28858

>  <Cat> (592)
S5791

>  <Name> (592)
Cyclic Pifithrin-¦Á hydrobromide

>  <Synonyms> (592)
N/A

>  <Target> (592)
p53

>  <Form> (592)
hydrobromide

>  <CAS> (592)
511296-88-1

>  <URL> (592)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/01152511372D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8976    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219    4.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977    2.0366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    2.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7466    2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9467    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1711    2.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0421    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (593)
3563

>  <Formula> (593)
C11H15BrN2O

>  <MolWeight> (593)
271.1536

>  <Cat> (593)
S5810

>  <Name> (593)
UF010

>  <Synonyms> (593)
N/A

>  <Target> (593)
HDAC

>  <Form> (593)
Free Base

>  <CAS> (593)
537672-41-6

>  <URL> (593)
http://www.selleckchem.com/products/uf010.html

$$$$

csChFnd80/01152511372D

 10  8  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  1  9  3  0  0  0  0
M  END
>  <Mol_ID> (594)
3564

>  <Formula> (594)
C5H10ClN3S

>  <MolWeight> (594)
179.671

>  <Cat> (594)
S5811

>  <Name> (594)
Kevetrin hydrochloride

>  <Synonyms> (594)
Thioureidobutyronitrile HCl

>  <Target> (594)
p53

>  <Form> (594)
hydrochloride

>  <CAS> (594)
66592-89-0

>  <URL> (594)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/01152511372D

 29 31  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
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  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
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 11 14  1  0  0  0  0
  2 11  1  0  0  0  0
 15 16  1  0  0  0  0
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 15 20  1  0  0  0  0
 10 18  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 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 21 24  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (595)
3567

>  <Formula> (595)
C18H19F3N2O4S2

>  <MolWeight> (595)
448.4796696

>  <Cat> (595)
S5815

>  <Name> (595)
WAY-316606

>  <Synonyms> (595)
N/A

>  <Target> (595)
SFRP,Wnt/beta-catenin

>  <Form> (595)
Free Base

>  <CAS> (595)
915759-45-4

>  <URL> (595)
http://www.selleckchem.com/products/way-316606.html

$$$$

csChFnd80/01152511372D

 87 96  0  0  0  0  0  0  0  0999 V2000
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   12.1943   10.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1842    7.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (596)
3568

>  <Formula> (596)
C75H70N6O6

>  <MolWeight> (596)
1151.3949

>  <Cat> (596)
S5816

>  <Name> (596)
Pyrvinium

>  <Synonyms> (596)
N/A

>  <Target> (596)
Parasite

>  <Form> (596)
Free Base

>  <CAS> (596)
3546-41-6

>  <URL> (596)
http://www.selleckchem.com/products/pyrvinium.html

$$$$

csChFnd80/01152511372D

 30 34  0  0  0  0  0  0  0  0999 V2000
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    8.3150    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8901    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.8306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648    2.1000    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  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
  4 11  2  0  0  0  0
 12 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  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
 15 23  1  0  0  0  0
 18 23  2  0  0  0  0
 14 22  1  0  0  0  0
 12 14  1  0  0  0  0
  2 12  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
  3 24  1  0  0  0  0
  7 30  1  0  0  0  0
M  END
>  <Mol_ID> (597)
3570

>  <Formula> (597)
C21H16FN7O

>  <MolWeight> (597)
401.3964432

>  <Cat> (597)
S5818

>  <Name> (597)
acalisib (GS-9820)

>  <Synonyms> (597)
CAL-120

>  <Target> (597)
PI3K

>  <Form> (597)
Free Base

>  <CAS> (597)
870281-34-8

>  <URL> (597)
http://www.selleckchem.com/products/acalisib-gs-9820.html

$$$$

csChFnd80/01152511372D

 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> (598)
3589

>  <Formula> (598)
C12H20O4

>  <MolWeight> (598)
228.2848

>  <Cat> (598)
S6163

>  <Name> (598)
Traumatic acid

>  <Synonyms> (598)
Trans-2-dodecenedioic acid

>  <Target> (598)
Others

>  <Form> (598)
free base

>  <CAS> (598)
6402-36-4

>  <URL> (598)
http://www.selleck.cn/products/traumatic-acid.html

$$$$

csChFnd80/01152511372D

  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> (599)
3656

>  <Formula> (599)
C3H13NO3

>  <MolWeight> (599)
111.14022

>  <Cat> (599)
S6042

>  <Name> (599)
Trimethylamine N-oxide dihydrate

>  <Synonyms> (599)
N/A

>  <Target> (599)
Others

>  <Form> (599)
dihydrate

>  <CAS> (599)
62637-93-8

>  <URL> (599)
http://www.selleck.cn/products/trimethylamine-n-oxide-dihydrate.html

$$$$

csChFnd80/01152511372D

  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> (600)
3701

>  <Formula> (600)
C4H4O5

>  <MolWeight> (600)
132.07156

>  <Cat> (600)
S6112

>  <Name> (600)
Oxalacetic acid

>  <Synonyms> (600)
Oxaloacetic acid, 2-Oxosuccinic acid, Ketosuccinic acid

>  <Target> (600)
Acetyl-CoA carboxylase

>  <Form> (600)
free base

>  <CAS> (600)
328-42-7

>  <URL> (600)
http://www.selleck.cn/products/oxalacetic-acid.html

$$$$

csChFnd80/01152511372D

 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> (601)
3713

>  <Formula> (601)
C15H26O

>  <MolWeight> (601)
222.36634

>  <Cat> (601)
S6136

>  <Name> (601)
(¡À)-¦Á-Bisabolol

>  <Synonyms> (601)
N/A

>  <Target> (601)
Anti-infection,Immunology & Inflammation related

>  <Form> (601)
free base

>  <CAS> (601)
515-69-5

>  <URL> (601)
http://www.selleck.cn/products/bisabolol.html

$$$$

csChFnd80/01152511372D

  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> (602)
3734

>  <Formula> (602)
C5H8O3

>  <MolWeight> (602)
116.11522

>  <Cat> (602)
S6243

>  <Name> (602)
Ethyl pyruvate

>  <Synonyms> (602)
CTI-01

>  <Target> (602)
Anti-infection,Immunology & Inflammation related

>  <Form> (602)
free base

>  <CAS> (602)
617-35-6

>  <URL> (602)
http://www.selleck.cn/products/ethyl-pyruvate.html

$$$$

csChFnd80/01152511372D

  4  3  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  3  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <Mol_ID> (603)
3763

>  <Formula> (603)
CNNaS

>  <MolWeight> (603)
81.07217

>  <Cat> (603)
S6281

>  <Name> (603)
Sodium Thiocyanate

>  <Synonyms> (603)
Sodium rhodanide, Sodium sulfocyanate, Sodium rhodanate

>  <Target> (603)
Interleukins,ROS

>  <Form> (603)
free base

>  <CAS> (603)
540-72-7

>  <URL> (603)
http://www.selleck.cn/products/sodium-thiocyanate.html

$$$$

csChFnd80/01152511372D

 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> (604)
3768

>  <Formula> (604)
C6H8O6

>  <MolWeight> (604)
176.12412

>  <Cat> (604)
S6286

>  <Name> (604)
Tricarballylic acid

>  <Synonyms> (604)
Carballylic acid; 1,2,3-Propanetricarboxylic acid; ¦Â-Carboxyglutaric acid; Propane-1,2,3-tricarboxylic acid

>  <Target> (604)
Others

>  <Form> (604)
free base

>  <CAS> (604)
99-14-9

>  <URL> (604)
http://www.selleck.cn/products/tricarballylic-acid.html

$$$$

csChFnd80/01152511372D

 38 43  0  0  0  0  0  0  0  0999 V2000
    4.6406    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    6.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199    7.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    8.3584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.6258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.4953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    4.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    3.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
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M  END
>  <Mol_ID> (605)
3812

>  <Formula> (605)
C25H23FN8O2S2

>  <MolWeight> (605)
550.6309232

>  <Cat> (605)
S7564

>  <Name> (605)
SAR125844

>  <Synonyms> (605)
N/A

>  <Target> (605)
c-Met

>  <Form> (605)
free base

>  <CAS> (605)
1116743-46-4

>  <URL> (605)
http://www.selleck.cn/products/sar125844.html

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csChFnd80/01152511372D

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   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  2 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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>  <Mol_ID> (606)
3818

>  <Formula> (606)
C22H26O4

>  <MolWeight> (606)
354.43944

>  <Cat> (606)
S2072

>  <Name> (606)
Seratrodast(AA-2414)

>  <Synonyms> (606)
ABT-001

>  <Target> (606)
Prostaglandin Receptor

>  <Form> (606)
Free Base

>  <CAS> (606)
112665-43-7

>  <URL> (606)
http://www.selleck.cn/products/seratrodast.html

$$$$

csChFnd80/01152511372D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
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  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
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M  END
>  <Mol_ID> (607)
3822

>  <Formula> (607)
C15H8O6

>  <MolWeight> (607)
284.22042

>  <Cat> (607)
S2400

>  <Name> (607)
Rheic Acid

>  <Synonyms> (607)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (607)
FTO,Immunology & Inflammation related

>  <Form> (607)
Free Base

>  <CAS> (607)
478-43-3

>  <URL> (607)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/01152511372D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 17  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (608)
3825

>  <Formula> (608)
C23H21N5O3

>  <MolWeight> (608)
415.44454

>  <Cat> (608)
S2780

>  <Name> (608)
I-BET151 (GSK1210151A)

>  <Synonyms> (608)
N/A

>  <Target> (608)
Epigenetic Reader Domain

>  <Form> (608)
Free Base

>  <CAS> (608)
1300031-49-5

>  <URL> (608)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (609)
3827

>  <Formula> (609)
C13H8Cl2N2O4

>  <MolWeight> (609)
327.11962

>  <Cat> (609)
S3030

>  <Name> (609)
Niclosamide (BAY2353)

>  <Synonyms> (609)
Niclocide, NSC 178296

>  <Target> (609)
Autophagy,STAT

>  <Form> (609)
Free Base

>  <CAS> (609)
50-65-7

>  <URL> (609)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/01152511372D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    3.7917    1.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    3.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    3.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769    2.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    2.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6862    3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762    3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7787    4.9453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1763    4.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0775    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8769    6.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7769    7.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1766    7.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8765    8.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2764    8.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1764    9.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9764    9.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8764   11.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2764   11.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3764    9.7966    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  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
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 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  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (610)
3838

>  <Formula> (610)
C19H22ClN5O

>  <MolWeight> (610)
371.86388

>  <Cat> (610)
S5857

>  <Name> (610)
Trazodone

>  <Synonyms> (610)
AF-1161

>  <Target> (610)
5-HT Receptor

>  <Form> (610)
Free Base

>  <CAS> (610)
19794-93-5

>  <URL> (610)
http://www.selleck.cn/products/trazodone.html

$$$$

csChFnd80/01152511372D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (611)
3854

>  <Formula> (611)
C6H13NO5

>  <MolWeight> (611)
179.17112

>  <Cat> (611)
S6400

>  <Name> (611)
Glucosamine

>  <Synonyms> (611)
2-amino-2-deoxy-D-glucose

>  <Target> (611)
HIF

>  <Form> (611)
Free Base

>  <CAS> (611)
3416-24-8

>  <URL> (611)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/01152511372D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8361    6.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    8.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   11.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  4  2  0  0  0  0
  6  3  1  0  0  0  0
 12  4  1  0  0  0  0
  5  6  2  0  0  0  0
  9  6  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 10 14  1  0  0  0  0
 23 10  2  0  0  0  0
 11 25  1  0  0  0  0
 11 24  1  0  0  0  0
 18 12  1  0  0  0  0
 16 13  1  0  0  0  0
 14 17  1  0  0  0  0
 28 14  2  0  0  0  0
 15 16  2  0  0  0  0
 19 15  1  0  0  0  0
 26 16  1  0  0  0  0
 17 18  1  0  0  0  0
 29 19  1  0  0  0  0
 19 27  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  2  0  0  0  0
 27 22  1  0  0  0  0
 23 30  1  0  0  0  0
 31 28  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (612)
3865

>  <Formula> (612)
C23H26N6O2

>  <MolWeight> (612)
418.49154

>  <Cat> (612)
S6414

>  <Name> (612)
Apilimod (STA-5326)

>  <Synonyms> (612)
STA-5326

>  <Target> (612)
Interleukins,PIKfyve

>  <Form> (612)
Free Base

>  <CAS> (612)
541550-19-0

>  <URL> (612)
http://www.selleck.cn/products/apilimod.html

$$$$

csChFnd80/01152511372D

 42 43  0  0  0  0  0  0  0  0999 V2000
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
 14  2  1  0  0  0  0
 19  2  1  0  0  0  0
 13  3  1  0  0  0  0
 18  3  2  0  0  0  0
  4  5  2  0  0  0  0
 25  4  1  0  0  0  0
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 15  5  1  0  0  0  0
  6 20  2  0  0  0  0
 16  6  1  0  0  0  0
  7 11  1  0  0  0  0
 12  7  1  0  0  0  0
 29  7  1  0  0  0  0
 30  7  1  0  0  0  0
 17  8  1  0  0  0  0
  9 18  1  0  0  0  0
 11  9  1  0  0  0  0
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 10 12  1  0  0  0  0
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 32 13  1  0  0  0  0
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 34 13  1  0  0  0  0
 31 14  1  0  0  0  0
 35 14  1  0  0  0  0
 39 14  1  0  0  0  0
 36 15  1  0  0  0  0
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 28 22  1  0  0  0  0
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M  END
>  <Mol_ID> (613)
3871

>  <Formula> (613)
C35H52O5S2

>  <MolWeight> (613)
616.91438

>  <Cat> (613)
S6420

>  <Name> (613)
AGI 1067

>  <Synonyms> (613)
N/A

>  <Target> (613)
Others

>  <Form> (613)
Free Base

>  <CAS> (613)
216167-82-7

>  <URL> (613)
http://www.selleck.cn/products/agi-1067.html

$$$$

csChFnd80/01152511372D

 18 18  0  0  0  0  0  0  0  0999 V2000
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    8.2775    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4900    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7023    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1097    4.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7023    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  4  2  0  0  0  0
  6 15  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  2  2  0  0  0  0
 11  3  2  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 14  1  1  0  0  0  0
 15 17  1  0  0  0  0
 16  7  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
>  <Mol_ID> (614)
3872

>  <Formula> (614)
C11H13NO6

>  <MolWeight> (614)
255.22402

>  <Cat> (614)
S6421

>  <Name> (614)
Diroximel Fumarate

>  <Synonyms> (614)
ALKS-8700

>  <Target> (614)
Others

>  <Form> (614)
Fumarete

>  <CAS> (614)
1577222-14-0

>  <URL> (614)
http://www.selleck.cn/products/diroximel-fumarete.html

$$$$

csChFnd80/01152511372D

 44 47  0  0  0  0  0  0  0  0999 V2000
   12.1627    4.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9498    4.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1627    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7369    4.1954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3714    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5778    4.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    4.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7369    2.8043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5790    2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3714    0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7900    4.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    4.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5265    2.1055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9527    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7909    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5847    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    4.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    2.8086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5265    0.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0052    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2174    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    4.9110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4306    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6506    6.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4306    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6417    4.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8503    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    6.3195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    8.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8504    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6417    6.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    7.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0618    4.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2761    4.1987    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  2  1  1  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  1  0  0  0
 13 19  1  0  0  0  0
 14 20  1  1  0  0  0
 14 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  6  0  0  0
 21 25  2  0  0  0  0
 26 23  1  1  0  0  0
 25 27  1  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
 28 32  1  0  0  0  0
 28 33  1  6  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  6  0  0  0
 34 39  1  6  0  0  0
 34 37  1  0  0  0  0
 35 40  2  0  0  0  0
 35 41  1  0  0  0  0
 36 40  1  0  0  0  0
 37 42  1  1  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (615)
3877

>  <Formula> (615)
C29H36O15

>  <MolWeight> (615)
624.58714

>  <Cat> (615)
S6426

>  <Name> (615)
Hesperidin methylchalcone

>  <Synonyms> (615)
N/A

>  <Target> (615)
Others

>  <Form> (615)
Free Base

>  <CAS> (615)
24292-52-2

>  <URL> (615)
https://www.selleckchem.com/products/hesperidin-methylchalcone.html

$$$$

csChFnd80/01152511372D

 26 25  0  0  0  0  0  0  0  0999 V2000
    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
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    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
   18.1865    9.1000    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
   19.3990    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (616)
3880

>  <Formula> (616)
C24H46O2

>  <MolWeight> (616)
366.62084

>  <Cat> (616)
S6430

>  <Name> (616)
Nervonic acid

>  <Synonyms> (616)
cis-15-Tetracosenoic acid

>  <Target> (616)
Others

>  <Form> (616)
Free Base

>  <CAS> (616)
506-37-6

>  <URL> (616)
http://www.selleck.cn/products/nervonic-acid.html

$$$$

csChFnd80/01152511372D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4228    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    2.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    4.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    2.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    2.0982    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
  2  7  1  0  0  0  0
  3  8  1  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
  5 12  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (617)
3881

>  <Formula> (617)
C13H18O

>  <MolWeight> (617)
190.28142

>  <Cat> (617)
S6431

>  <Name> (617)
Damascenone

>  <Synonyms> (617)
N/A

>  <Target> (617)
Others

>  <Form> (617)
Free Base

>  <CAS> (617)
23696-85-7

>  <URL> (617)
http://www.selleck.cn/products/damascenone.html

$$$$

csChFnd80/01152511372D

 47 49  0  0  0  0  0  0  0  0999 V2000
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  2  0  0  0  0
 33 39  1  0  0  0  0
 35 40  1  0  0  0  0
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 39 44  1  0  0  0  0
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 43 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
>  <Mol_ID> (618)
3888

>  <Formula> (618)
C33H44N4O10

>  <MolWeight> (618)
656.72326

>  <Cat> (618)
S6441

>  <Name> (618)
Riboflavin Tetrabutyrate

>  <Synonyms> (618)
N/A

>  <Target> (618)
Others

>  <Form> (618)
Tetrabutyrate

>  <CAS> (618)
752-56-7

>  <URL> (618)
http://www.selleck.cn/products/riboflavin-tetrabutyrate.html

$$$$

csChFnd80/01152511372D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    3.7024    3.2866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9556    5.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    3.9337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1263    1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1431    2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    1.9001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4802    3.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    4.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6869    5.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6764    9.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0467    9.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1488   10.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0362    0.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1894    7.0097    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 35  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
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  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  6  0  0  0
  6 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 36  1  6  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  1  0  0  0
 17 23  1  6  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 37  1  6  0  0  0
 20 24  1  0  0  0  0
 21 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 28  1  1  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  1  0  0  0
 29 32  1  6  0  0  0
 29 30  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (619)
3900

>  <Formula> (619)
C30H46O4

>  <MolWeight> (619)
470.68384

>  <Cat> (619)
S6456

>  <Name> (619)
Glycyrrhetinic acid

>  <Synonyms> (619)
N/A

>  <Target> (619)
Others

>  <Form> (619)
Free Base

>  <CAS> (619)
1449-05-4

>  <URL> (619)
http://www.selleck.cn/products/glycyrrhetinic-acid.html

$$$$

csChFnd80/01152511372D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7894    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0019    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 19  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 29  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
>  <Mol_ID> (620)
3918

>  <Formula> (620)
C23H18N6O2

>  <MolWeight> (620)
410.42802

>  <Cat> (620)
S7137

>  <Name> (620)
GLPG0634 analogue

>  <Synonyms> (620)
N/A

>  <Target> (620)
JAK

>  <Form> (620)
Free Base

>  <CAS> (620)
1206101-20-3

>  <URL> (620)
http://www.selleck.cn/products/glpg0634.html

$$$$

csChFnd80/01152511372D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.4213    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6338    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9865    4.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    4.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8462    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0544    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0544    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6875    4.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (621)
3921

>  <Formula> (621)
C14H14ClFN8

>  <MolWeight> (621)
348.7659632

>  <Cat> (621)
S2162

>  <Name> (621)
AZD1480

>  <Synonyms> (621)
N/A

>  <Target> (621)
JAK

>  <Form> (621)
free base

>  <CAS> (621)
935666-88-9

>  <URL> (621)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/01152511372D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    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  1  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  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  3  0  0  0  0
 12 14  3  0  0  0  0
M  END
>  <Mol_ID> (622)
3932

>  <Formula> (622)
C9H5ClN4

>  <MolWeight> (622)
204.6158

>  <Cat> (622)
S6494

>  <Name> (622)
CCCP

>  <Synonyms> (622)
Carbonyl cyanide m-chlorophenyl hydrazone, Carbonyl cyanide 3-chlorophenylhydrazone

>  <Target> (622)
IFN,STING

>  <Form> (622)
free base

>  <CAS> (622)
555-60-2

>  <URL> (622)
http://www.selleck.cn/products/cccp.html

$$$$

csChFnd80/01152511372D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    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
    4.8496    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.9000    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
    9.6992    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    0.0000    0.0000 Cl  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
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csChFnd80/01152511372D

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csChFnd80/01152511372D

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>  <Synonyms> (629)
N/A

>  <Target> (629)
EGFR,PI3K

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free base

>  <CAS> (629)
1952236-05-3

>  <URL> (629)
http://www.selleck.cn/products/mtx-211.html

$$$$

csChFnd80/01152511372D

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free base

>  <CAS> (630)
1454585-06-8

>  <URL> (630)
http://www.selleck.cn/products/sr-3029.html

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csChFnd80/01152511372D

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315703-52-7

>  <URL> (631)
http://www.selleck.cn/products/jk184.html

$$$$

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M  END
>  <Mol_ID> (632)
3977

>  <Formula> (632)
C13H16NNaO4S

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S6566

>  <Name> (632)
NSC23005 Sodium

>  <Synonyms> (632)
N/A

>  <Target> (632)
Others

>  <Form> (632)
Sodium

>  <CAS> (632)
1796596-46-7

>  <URL> (632)
http://www.selleck.cn/products/nsc23005-sodium.html

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>  <Mol_ID> (633)
3980

>  <Formula> (633)
C19H20N4O3

>  <MolWeight> (633)
352.3871

>  <Cat> (633)
S6571

>  <Name> (633)
BQR695

>  <Synonyms> (633)
NVP-BQR695

>  <Target> (633)
PI4K

>  <Form> (633)
free base

>  <CAS> (633)
1513879-21-4

>  <URL> (633)
http://www.selleck.cn/products/bqr695.html

$$$$

csChFnd80/01152511372D

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>  <Mol_ID> (634)
3982

>  <Formula> (634)
C22H18ClN5O2

>  <MolWeight> (634)
419.86362

>  <Cat> (634)
S6574

>  <Name> (634)
KDU691

>  <Synonyms> (634)
N/A

>  <Target> (634)
PI4K

>  <Form> (634)
free base

>  <CAS> (634)
1513879-19-0

>  <URL> (634)
http://www.selleck.cn/products/kdu691.html

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csChFnd80/01152511372D

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>  <Mol_ID> (635)
3986

>  <Formula> (635)
C16H16F3N5

>  <MolWeight> (635)
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>  <Cat> (635)
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>  <Name> (635)
Longdaysin

>  <Synonyms> (635)
N/A

>  <Target> (635)
Casein Kinase

>  <Form> (635)
free base

>  <CAS> (635)
1353867-91-0

>  <URL> (635)
http://www.selleck.cn/products/longdaysin.html

$$$$
AZD5363.cdx
csChFnd80/01152511372D

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>  <Formula> (636)
C21H25ClN6O2

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>  <Name> (636)
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>  <Synonyms> (636)
N/A

>  <Target> (636)
Akt

>  <Form> (636)
free base

>  <CAS> (636)
1143532-39-1

>  <URL> (636)
http://selleckchem.com/products/azd5363.html

$$$$
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M  END
>  <Mol_ID> (637)
4015

>  <Formula> (637)
C16H14N2O2

>  <MolWeight> (637)
266.29456

>  <Cat> (637)
S8024

>  <Name> (637)
Tyrphostin AG 1296

>  <Synonyms> (637)
AG 1296

>  <Target> (637)
Apoptosis related,c-Kit,FGFR,PDGFR

>  <Form> (637)
free base

>  <CAS> (637)
146535-11-7

>  <URL> (637)
http://selleckchem.com/products/tyrphostin-ag-1296-ag-1296.html

$$$$
Butein.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (638)
4025

>  <Formula> (638)
C15H12O5

>  <MolWeight> (638)
272.25278

>  <Cat> (638)
S8036

>  <Name> (638)
Butein

>  <Synonyms> (638)
N/A

>  <Target> (638)
EGFR

>  <Form> (638)
free base

>  <CAS> (638)
487-52-5

>  <URL> (638)
http://selleckchem.com/products/butein.html

$$$$
GDC-0349.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (639)
4028

>  <Formula> (639)
C24H32N6O3

>  <MolWeight> (639)
452.54928

>  <Cat> (639)
S8040

>  <Name> (639)
GDC-0349

>  <Synonyms> (639)
RG-7603

>  <Target> (639)
mTOR

>  <Form> (639)
free base

>  <CAS> (639)
1207360-89-1

>  <URL> (639)
http://selleckchem.com/products/gdc-0349.html

$$$$
S1037.cdx
csChFnd80/01152511372D

 31 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (640)
4031

>  <Formula> (640)
C25H52NO4P

>  <MolWeight> (640)
461.658441

>  <Cat> (640)
S1037

>  <Name> (640)
Perifosine (KRX-0401)

>  <Synonyms> (640)
NSC639966, D21266

>  <Target> (640)
Akt

>  <Form> (640)
free base

>  <CAS> (640)
157716-52-4

>  <URL> (640)
http://selleckchem.com/products/Perifosine.html

$$$$
Varenicline tartrate.cdx
csChFnd80/01152511372D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (641)
4039

>  <Formula> (641)
C17H19N3O6

>  <MolWeight> (641)
361.34926

>  <Cat> (641)
S1440

>  <Name> (641)
Varenicline Tartrate (CP 526555-18)

>  <Synonyms> (641)
Chantix, Champix,CP 526555-18

>  <Target> (641)
AChR

>  <Form> (641)
Tartrate

>  <CAS> (641)
375815-87-5

>  <URL> (641)
http://selleckchem.com/products/Varenicline-tartrate.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (642)
4040

>  <Formula> (642)
C25H33FN6O3S

>  <MolWeight> (642)
516.6313232

>  <Cat> (642)
S1494

>  <Name> (642)
Ralimetinib (LY2228820) dimesylate

>  <Synonyms> (642)
N/A

>  <Target> (642)
p38 MAPK

>  <Form> (642)
dimesylate

>  <CAS> (642)
862507-23-1

>  <URL> (642)
http://selleckchem.com/products/LY2228820.html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/01152511372D

 33 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (643)
4041

>  <Formula> (643)
C23H43N3O5

>  <MolWeight> (643)
441.60462

>  <Cat> (643)
S1506

>  <Name> (643)
Perindopril Erbumine

>  <Synonyms> (643)
S9490-3

>  <Target> (643)
RAAS

>  <Form> (643)
t-Butylamine

>  <CAS> (643)
107133-36-8

>  <URL> (643)
http://selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
PF-03084014.cdx
csChFnd80/01152511372D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (644)
4051

>  <Formula> (644)
C27H41F2N5O

>  <MolWeight> (644)
489.6441464

>  <Cat> (644)
S8018

>  <Name> (644)
Nirogacestat (PF-03084014)

>  <Synonyms> (644)
PF-3084014

>  <Target> (644)
Apoptosis related,Secretase

>  <Form> (644)
free base

>  <CAS> (644)
1290543-63-3

>  <URL> (644)
http://selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/01152511372D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (645)
4053

>  <Formula> (645)
C21H25ClN2O2

>  <MolWeight> (645)
372.8884

>  <Cat> (645)
S8483

>  <Name> (645)
CBL0137 HCl

>  <Synonyms> (645)
CBLC137 HCl, Curaxin 137 HCl

>  <Target> (645)
NF-¦ÊB,p53

>  <Form> (645)
HCl

>  <CAS> (645)
1197397-89-9

>  <URL> (645)
http://selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/01152511372D

 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
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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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 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
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    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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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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  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (646)
4061

>  <Formula> (646)
C12H11N3O

>  <MolWeight> (646)
213.23524

>  <Cat> (646)
S8076

>  <Name> (646)
PluriSIn #1 (NSC 14613)

>  <Synonyms> (646)
N/A

>  <Target> (646)
SCD

>  <Form> (646)
free base

>  <CAS> (646)
91396-88-2

>  <URL> (646)
http://selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/01152511372D

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    6.0556    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    1.7683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6308    1.0701    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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 23 24  2  0  0  0  0
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 14 27  2  0  0  0  0
 17 28  1  1  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
 33 34  3  0  0  0  0
 15 33  1  0  0  0  0
 25 35  1  0  0  0  0
  9 36  1  1  0  0  0
  8 37  1  6  0  0  0
 22 38  1  1  0  0  0
 21 39  1  1  0  0  0
 12 40  1  6  0  0  0
M  END
>  <Mol_ID> (647)
4063

>  <Formula> (647)
C32H43NO4

>  <MolWeight> (647)
505.68812

>  <Cat> (647)
S8078

>  <Name> (647)
Bardoxolone Methyl

>  <Synonyms> (647)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester, CDDO-Me

>  <Target> (647)
Apoptosis related,Autophagy,Ferroptosis,I¦ÊB/IKK,NF-¦ÊB,Nrf2

>  <Form> (647)
free base

>  <CAS> (647)
218600-53-4

>  <URL> (647)
http://selleckchem.com/products/bardoxolone-methyl.html

$$$$
ETP-46464.cdx
csChFnd80/01152511372D

 36 41  0  0  0  0  0  0  0  0999 V2000
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    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (648)
4064

>  <Formula> (648)
C30H22N4O2

>  <MolWeight> (648)
470.52128

>  <Cat> (648)
S8050

>  <Name> (648)
ETP-46464

>  <Synonyms> (648)
N/A

>  <Target> (648)
ATM/ATR,mTOR

>  <Form> (648)
free base

>  <CAS> (648)
1345675-02-6

>  <URL> (648)
http://selleckchem.com/products/etp-46464.html

$$$$
bms-345541.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (649)
4065

>  <Formula> (649)
C14H17N5

>  <MolWeight> (649)
255.31828

>  <Cat> (649)
S8044

>  <Name> (649)
BMS-345541

>  <Synonyms> (649)
N/A

>  <Target> (649)
I¦ÊB/IKK

>  <Form> (649)
free base

>  <CAS> (649)
445430-58-0

>  <URL> (649)
http://selleckchem.com/products/bms-345541.html

$$$$
Pacritinib (SB1518).cdx
csChFnd80/01152511372D

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>  <Mol_ID> (650)
4066

>  <Formula> (650)
C28H32N4O3

>  <MolWeight> (650)
472.57868

>  <Cat> (650)
S8057

>  <Name> (650)
Pacritinib (SB1518)

>  <Synonyms> (650)
N/A

>  <Target> (650)
FLT3,JAK

>  <Form> (650)
free base

>  <CAS> (650)
937272-79-2

>  <URL> (650)
http://selleckchem.com/products/pacritinib-sb1518.html

$$$$
ASP3026   structure.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (651)
4067

>  <Formula> (651)
C29H40N8O3S

>  <MolWeight> (651)
580.7447

>  <Cat> (651)
S8054

>  <Name> (651)
ASP3026

>  <Synonyms> (651)
N/A

>  <Target> (651)
ALK

>  <Form> (651)
free base

>  <CAS> (651)
1097917-15-1

>  <URL> (651)
http://selleckchem.com/products/asp3026.html

$$$$
NSC59984.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (652)
4087

>  <Formula> (652)
C12H15N3O4

>  <MolWeight> (652)
265.2652

>  <Cat> (652)
S8106

>  <Name> (652)
NSC59984

>  <Synonyms> (652)
N/A

>  <Target> (652)
p53

>  <Form> (652)
free base

>  <CAS> (652)
803647-40-7

>  <URL> (652)
http://selleckchem.com/products/nsc59984.html

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (653)
4098

>  <Formula> (653)
C19H19ClN4O3

>  <MolWeight> (653)
386.83216

>  <Cat> (653)
S8178

>  <Name> (653)
Wnt agonist 1

>  <Synonyms> (653)
BML-284 HCL, BML-284 hydrochloride, AMBMP hydrochloride, AMBMP HCL

>  <Target> (653)
Wnt/beta-catenin

>  <Form> (653)
hydrochloride

>  <CAS> (653)
2095432-75-8

>  <URL> (653)
http://selleckchem.com/products/wnt-agonist-1.html

$$$$
NSC348884.cdx
csChFnd80/01152511372D

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    9.2453   10.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779   12.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0779   13.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779   13.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9779   12.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779   15.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    7.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    9.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6157    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  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  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  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  8  1  0  0  0  0
 10 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
 15 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21  6  2  0  0  0  0
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 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
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 43 39  2  0  0  0  0
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 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 45 48  1  0  0  0  0
M  END
>  <Mol_ID> (654)
4102

>  <Formula> (654)
C38H40N10

>  <MolWeight> (654)
636.7912

>  <Cat> (654)
S8149

>  <Name> (654)
NSC348884

>  <Synonyms> (654)
N/A

>  <Target> (654)
Apoptosis related,p53

>  <Form> (654)
free base

>  <CAS> (654)
81624-55-7

>  <URL> (654)
http://selleckchem.com/products/nsc348884.html

$$$$
Oclacitinib maleate.cdx
csChFnd80/01152511372D

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7563    0.6947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    7.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.7273    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1236    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  2  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  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (655)
4103

>  <Formula> (655)
C19H27N5O6S

>  <MolWeight> (655)
453.51258

>  <Cat> (655)
S8195

>  <Name> (655)
Oclacitinib?maleate

>  <Synonyms> (655)
PF-03394197

>  <Target> (655)
JAK

>  <Form> (655)
maleate

>  <CAS> (655)
1640292-55-2

>  <URL> (655)
http://selleckchem.com/products/oclacitinib-maleate.html

$$$$
Halofuginone.cdx
csChFnd80/01152511372D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
>  <Mol_ID> (656)
4109

>  <Formula> (656)
C16H17BrClN3O3

>  <MolWeight> (656)
414.68148

>  <Cat> (656)
S8144

>  <Name> (656)
Halofuginone

>  <Synonyms> (656)
RU-19110

>  <Target> (656)
DNA/RNA Synthesis,TGF-beta/Smad

>  <Form> (656)
free base

>  <CAS> (656)
55837-20-2

>  <URL> (656)
http://selleckchem.com/products/halofuginone.html

$$$$
SMER28.cdx
csChFnd80/01152511372D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Br  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
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (657)
4112

>  <Formula> (657)
C11H10BrN3

>  <MolWeight> (657)
264.1212

>  <Cat> (657)
S8240

>  <Name> (657)
SMER28

>  <Synonyms> (657)
N/A

>  <Target> (657)
Autophagy

>  <Form> (657)
free base

>  <CAS> (657)
307538-42-7

>  <URL> (657)
http://selleckchem.com/products/smer28.html

$$$$
RSL3.cdx
csChFnd80/01152511372D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.2638    6.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    5.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    6.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    8.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    8.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    9.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    9.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    6.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    6.3460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8682    7.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    8.6882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.9653    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5929    4.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1335   11.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6591    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4409    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 12 14  1  6  0  0  0
 10 15  1  1  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  2  0  0  0  0
 18 28  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (658)
4113

>  <Formula> (658)
C23H21ClN2O5

>  <MolWeight> (658)
440.87624

>  <Cat> (658)
S8155

>  <Name> (658)
RSL3

>  <Synonyms> (658)
(1S,3R)-RSL3

>  <Target> (658)
Ferroptosis,Peroxidases

>  <Form> (658)
free base

>  <CAS> (658)
1219810-16-8

>  <URL> (658)
http://selleckchem.com/products/rsl3.html

$$$$
ML264.cdx
csChFnd80/01152511372D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1240    4.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1140    3.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 16  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (659)
4114

>  <Formula> (659)
C17H21ClN2O4S

>  <MolWeight> (659)
384.87764

>  <Cat> (659)
S8196

>  <Name> (659)
ML264

>  <Synonyms> (659)
CID-51003603

>  <Target> (659)
KLF

>  <Form> (659)
free base

>  <CAS> (659)
1550008-55-3

>  <URL> (659)
http://selleckchem.com/products/ml264.html

$$$$
FCCP.cdx
csChFnd80/01152511372D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
  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
 10 13  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 12  3  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (660)
4125

>  <Formula> (660)
C10H5F3N4O

>  <MolWeight> (660)
254.1681096

>  <Cat> (660)
S8276

>  <Name> (660)
FCCP

>  <Synonyms> (660)
Trifluoromethoxy carbonylcyanide phenylhydrazone, Carbonyl cyanide 4-(trifluoromethoxy)phenylhydrazone

>  <Target> (660)
ATPase,OXPHOS

>  <Form> (660)
free base

>  <CAS> (660)
370-86-5

>  <URL> (660)
http://selleckchem.com/products/fccp.html

$$$$
FPS-ZM1.cdx
csChFnd80/01152511372D

 23 25  0  0  0  0  0  0  0  0999 V2000
    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 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
    3.6373    7.0000    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
    2.4249   10.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 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
    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
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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 11  1  0  0  0  0
 13 19  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
M  END
>  <Mol_ID> (661)
4127

>  <Formula> (661)
C20H22ClNO

>  <MolWeight> (661)
327.84778

>  <Cat> (661)
S8185

>  <Name> (661)
FPS-ZM1

>  <Synonyms> (661)
N/A

>  <Target> (661)
Beta Amyloid,Gamma-secretase

>  <Form> (661)
free base

>  <CAS> (661)
945714-67-0

>  <URL> (661)
http://selleckchem.com/products/fps-zm1.html

$$$$
IC261.cdx
csChFnd80/01152511372D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    0.0000    0.0000 O   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
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    6.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    7.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    8.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    7.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 18 14  1  0  0  0  0
 15 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 16  1  0  0  0  0
 18 23  2  0  0  0  0
M  END
>  <Mol_ID> (662)
4129

>  <Formula> (662)
C18H17NO4

>  <MolWeight> (662)
311.33188

>  <Cat> (662)
S8237

>  <Name> (662)
IC261

>  <Synonyms> (662)
SU-5607

>  <Target> (662)
Casein Kinase

>  <Form> (662)
free base

>  <CAS> (662)
186611-52-9

>  <URL> (662)
http://selleckchem.com/products/ic261.html

$$$$
IMR-1.cdx
csChFnd80/01152511372D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4000    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
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287   10.6306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   11.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655   12.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961   12.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557   13.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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 12  8  1  0  0  0  0
 12 13  2  0  0  0  0
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  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 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  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (663)
4139

>  <Formula> (663)
C15H15NO5S2

>  <MolWeight> (663)
353.4133

>  <Cat> (663)
S8280

>  <Name> (663)
IMR-1

>  <Synonyms> (663)
N/A

>  <Target> (663)
Notch

>  <Form> (663)
free base

>  <CAS> (663)
310456-65-6

>  <URL> (663)
http://selleckchem.com/products/imr-1.html

$$$$
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IQ-1

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N/A

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PP2A,Wnt/beta-catenin

>  <Form> (664)
free base

>  <CAS> (664)
331001-62-8

>  <URL> (664)
http://selleckchem.com/products/iq-1.html

$$$$
LY3023414.cdx
csChFnd80/01152511372D

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4149

>  <Formula> (665)
C23H26N4O3

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406.47754

>  <Cat> (665)
S8322

>  <Name> (665)
Samotolisib (LY3023414)

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GTPL8918

>  <Target> (665)
DNA-PK,mTOR,PI3K

>  <Form> (665)
free base

>  <CAS> (665)
1386874-06-1

>  <URL> (665)
http://selleckchem.com/products/ly3023414.html

$$$$
MK-4101.cdx
csChFnd80/01152511372D

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C24H24F5N5O

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N/A

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Hedgehog/Smoothened

>  <Form> (666)
free base

>  <CAS> (666)
935273-79-3

>  <URL> (666)
http://selleckchem.com/products/mk-4101.html

$$$$
VO-Ohpic.cdx
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N/A

>  <Target> (667)
PTEN

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trihydrate

>  <CAS> (667)
476310-60-8

>  <URL> (667)
http://selleckchem.com/products/vo-ohpic.html

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  3144  2  0  0  0  0
143145  1  0  0  0  0
145146  1  0  0  0  0
146147  1  0  0  0  0
147148  1  0  0  0  0
148149  1  0  0  0  0
149150  1  0  0  0  0
150151  1  0  0  0  0
151152  1  0  0  0  0
152153  1  0  0  0  0
153154  1  0  0  0  0
154155  1  0  0  0  0
  2155  1  0  0  0  0
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156157  1  0  0  0  0
  1 43  1  0  0  0  0
 91158  1  6  0  0  0
M  END
>  <Mol_ID> (668)
4161

>  <Formula> (668)
C104H178N26O25S2

>  <MolWeight> (668)
2256.81532

>  <Cat> (668)
S8309

>  <Name> (668)
ATI-2341

>  <Synonyms> (668)
N/A

>  <Target> (668)
CXCR

>  <Form> (668)
free base

>  <CAS> (668)
1337878-62-2

>  <URL> (668)
http://selleckchem.com/products/ati-2341.html

$$$$
Shikonin.cdx
csChFnd80/01152511372D

 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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
 10  9  1  0  0  0  0
  8  7  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  9 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
 18 20  1  0  0  0  0
 15 21  1  6  0  0  0
M  END
>  <Mol_ID> (669)
4162

>  <Formula> (669)
C16H16O5

>  <MolWeight> (669)
288.29524

>  <Cat> (669)
S8279

>  <Name> (669)
Shikonin (C.I. 75535)

>  <Synonyms> (669)
Anchusin, Anchusa acid, Alkanna Red, Isoarnebin 4, NSC 252844

>  <Target> (669)
Anti-infection,Chloride Channel,COVID-19,NF-¦ÊB,PKM,Proteasome,TNF-alpha

>  <Form> (669)
free base

>  <CAS> (669)
54952-43-1

>  <URL> (669)
http://selleckchem.com/products/shikonin.html

$$$$
KYA1797K.cdx
csChFnd80/01152511372D

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.5201    6.3914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7675    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5485    8.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1657    8.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5301    7.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5384    9.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8907    9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8807   10.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2330    9.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2229   10.6549    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
   14.5183   11.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5301    9.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0149    6.3914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    5.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.6710    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
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  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  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  4 12  2  0  0  0  0
  2 13  2  0  0  0  0
  5 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 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
  9 10  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (670)
4163

>  <Formula> (670)
C17H11KN2O6S2

>  <MolWeight> (670)
442.50734

>  <Cat> (670)
S8327

>  <Name> (670)
KYA1797K

>  <Synonyms> (670)
N/A

>  <Target> (670)
Wnt/beta-catenin

>  <Form> (670)
potassium salt

>  <CAS> (670)
1956356-56-1

>  <URL> (670)
http://selleckchem.com/products/kya1797k.html

$$$$
Deguelin.cdx
csChFnd80/01152511372D

 31 35  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
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 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    4.9000    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
    8.4870    7.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 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
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 22  1  1  0  0  0  0
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 21 24  1  0  0  0  0
  7 25  2  0  0  0  0
 17 26  1  0  0  0  0
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 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> (671)
4173

>  <Formula> (671)
C23H22O6

>  <MolWeight> (671)
394.41718

>  <Cat> (671)
S8132

>  <Name> (671)
Deguelin

>  <Synonyms> (671)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (671)
Akt,PI3K

>  <Form> (671)
free base

>  <CAS> (671)
522-17-8

>  <URL> (671)
http://selleckchem.com/products/deguelin.html

$$$$
Alantolactone.cdx
csChFnd80/01152511372D

 19 21  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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    2.4249    3.5000    0.0000 C   0  0  2  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  1  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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    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
  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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 10  5  1  0  0  0  0
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  5 14  1  1  0  0  0
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 12 16  2  0  0  0  0
 11 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
M  END
>  <Mol_ID> (672)
4178

>  <Formula> (672)
C15H20O2

>  <MolWeight> (672)
232.3181

>  <Cat> (672)
S8318

>  <Name> (672)
Alantolactone

>  <Synonyms> (672)
helenin, helenine, Eupatal

>  <Target> (672)
TGF-beta/Smad

>  <Form> (672)
free base

>  <CAS> (672)
546-43-0

>  <URL> (672)
http://selleckchem.com/products/alantolactone.html

$$$$
SKL2001.cdx
csChFnd80/01152511372D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5319    1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (673)
4180

>  <Formula> (673)
C14H14N4O3

>  <MolWeight> (673)
286.28596

>  <Cat> (673)
S8320

>  <Name> (673)
SKL2001

>  <Synonyms> (673)
N/A

>  <Target> (673)
Wnt/beta-catenin

>  <Form> (673)
free base

>  <CAS> (673)
909089-13-0

>  <URL> (673)
http://selleckchem.com/products/skl2001.html

$$$$
NT157.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (674)
4187

>  <Formula> (674)
C16H14BrNO5S

>  <MolWeight> (674)
412.25506

>  <Cat> (674)
S8228

>  <Name> (674)
NT157

>  <Synonyms> (674)
N/A

>  <Target> (674)
IGF-1R

>  <Form> (674)
free base

>  <CAS> (674)
1384426-12-3

>  <URL> (674)
http://selleckchem.com/products/nt157.html

$$$$
HPI-4 (Ciliobrevin A).cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (675)
4193

>  <Formula> (675)
C17H9Cl2N3O2

>  <MolWeight> (675)
358.17826

>  <Cat> (675)
S8249

>  <Name> (675)
HPI-4 (Ciliobrevin A)

>  <Synonyms> (675)
Hedgehog Pathway Inhibitor 4

>  <Target> (675)
Hedgehog/Smoothened

>  <Form> (675)
free base

>  <CAS> (675)
302803-72-1

>  <URL> (675)
http://selleckchem.com/products/hpi-4-ciliobrevin-a.html

$$$$
GDC-0084.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (676)
4196

>  <Formula> (676)
C18H22N8O2

>  <MolWeight> (676)
382.41968

>  <Cat> (676)
S8163

>  <Name> (676)
Paxalisib (GDC-0084)

>  <Synonyms> (676)
RG7666

>  <Target> (676)
mTOR,PI3K

>  <Form> (676)
free base

>  <CAS> (676)
1382979-44-3

>  <URL> (676)
http://selleckchem.com/products/gdc-0084.html

$$$$
ML-7.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (677)
4199

>  <Formula> (677)
C15H18ClIN2O2S

>  <MolWeight> (677)
452.73809

>  <Cat> (677)
S8388

>  <Name> (677)
ML-7 HCl

>  <Synonyms> (677)
N/A

>  <Target> (677)
MLCK,PKA,PKC

>  <Form> (677)
hydrochloride

>  <CAS> (677)
110448-33-4

>  <URL> (677)
http://selleckchem.com/products/ml-7.html

$$$$
CZ415.cdx
csChFnd80/01152511372D

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   14.2787    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 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 10  1  0  0  0  0
 11 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 11  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 32  1  6  0  0  0
M  END
>  <Mol_ID> (678)
4202

>  <Formula> (678)
C22H29N5O4S

>  <MolWeight> (678)
459.56176

>  <Cat> (678)
S8298

>  <Name> (678)
CZ415

>  <Synonyms> (678)
N/A

>  <Target> (678)
mTOR

>  <Form> (678)
free base

>  <CAS> (678)
1429639-50-8

>  <URL> (678)
http://selleckchem.com/products/cz415.html

$$$$
XMU-MP-1.cdx
csChFnd80/01152511372D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.5587    9.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    7.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    6.9896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882    7.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882    9.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    9.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056    6.8234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4578    7.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0491    8.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385    9.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728    9.9753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   11.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093    5.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3056   10.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5748    3.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    4.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    2.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    1.3952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6740    6.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4370    8.2229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
  2 15  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 18 15  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28  9  1  0  0  0  0
M  END
>  <Mol_ID> (679)
4208

>  <Formula> (679)
C17H16N6O3S2

>  <MolWeight> (679)
416.47734

>  <Cat> (679)
S8334

>  <Name> (679)
XMU-MP-1

>  <Synonyms> (679)
N/A

>  <Target> (679)
MST

>  <Form> (679)
free base

>  <CAS> (679)
2061980-01-4

>  <URL> (679)
http://selleckchem.com/products/xmu-mp-1.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/01152511372D

 27 30  0  0  0  0  0  0  0  0999 V2000
   11.4619    9.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4619    7.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6743    7.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8868    7.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8868    9.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6743   10.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2495    7.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2495    5.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4619    5.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6743    5.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8972    7.6310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    6.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0157    5.3689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7366    6.3836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1010    5.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8635    3.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7029    5.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    3.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693    3.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337    2.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298    2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    0.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 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
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (680)
4211

>  <Formula> (680)
C21H20N2O3S

>  <MolWeight> (680)
380.4601

>  <Cat> (680)
S8448

>  <Name> (680)
ZINC00881524 (ROCK inhibitor)

>  <Synonyms> (680)
N/A

>  <Target> (680)
ROCK

>  <Form> (680)
free base

>  <CAS> (680)
557782-81-7

>  <URL> (680)
http://selleckchem.com/products/zinc00881524-rock-inhibitor.html

$$$$
ARQ 092.cdx
csChFnd80/01152511372D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.6331    8.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.8134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    9.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4075    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    9.4258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    9.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206    5.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8838    4.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3164    3.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6858    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6226    4.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900    5.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1169    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4438    2.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7855    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099   10.6341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    4.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    1.8139    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  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 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  2 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  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 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> (681)
4221

>  <Formula> (681)
C27H25ClN6

>  <MolWeight> (681)
468.9806

>  <Cat> (681)
S8339

>  <Name> (681)
Miransertib (ARQ 092) HCl

>  <Synonyms> (681)
Miransertib

>  <Target> (681)
Akt

>  <Form> (681)
hydrochloride

>  <CAS> (681)
1313883-00-9

>  <URL> (681)
http://selleckchem.com/products/arq-092.html

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/01152511372D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 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
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    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
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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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    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 19  7  1  0  0  0  0
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M  END
>  <Mol_ID> (682)
4222

>  <Formula> (682)
C21H25N7O

>  <MolWeight> (682)
391.4695

>  <Cat> (682)
S8456

>  <Name> (682)
VPS34 inhibitor 1 (Compound 19)

>  <Synonyms> (682)
PIK-III analogue

>  <Target> (682)
PI3K

>  <Form> (682)
free base

>  <CAS> (682)
1383716-46-8

>  <URL> (682)
http://selleckchem.com/products/vps34-inhibitor-1.html

$$$$
PNU-74654.cdx
csChFnd80/01152511372D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (683)
4226

>  <Formula> (683)
C19H16N2O3

>  <MolWeight> (683)
320.34194

>  <Cat> (683)
S8429

>  <Name> (683)
PNU-74654

>  <Synonyms> (683)
N/A

>  <Target> (683)
Wnt/beta-catenin

>  <Form> (683)
free base

>  <CAS> (683)
113906-27-7

>  <URL> (683)
http://selleckchem.com/products/pnu-74654.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/01152511372D

 18 20  0  0  0  0  0  0  0  0999 V2000
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 14  4  1  0  0  0  0
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 13  6  1  0  0  0  0
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 10  8  1  0  0  0  0
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 12 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (684)
4237

>  <Formula> (684)
C15H18O2

>  <MolWeight> (684)
230.30222

>  <Cat> (684)
S8291

>  <Name> (684)
Atractylenolide I

>  <Synonyms> (684)
N/A

>  <Target> (684)
Immunology & Inflammation related

>  <Form> (684)
free base

>  <CAS> (684)
73069-13-3

>  <URL> (684)
http://selleckchem.com/products/atractylenolide-i.html

$$$$
Hydroxyfasudil (HA-1100).cdx
csChFnd80/01152511372D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.8000    7.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    8.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   23
xH2O
M  END
>  <Mol_ID> (685)
4240

>  <Formula> (685)
C14H18ClN3O3RS

>  <MolWeight> (685)
343.82902

>  <Cat> (685)
S8208

>  <Name> (685)
Hydroxyfasudil (HA-1100) HCl

>  <Synonyms> (685)
N/A

>  <Target> (685)
ROCK

>  <Form> (685)
hydrochloride

>  <CAS> (685)
155558-32-0 (HCl salt)

>  <URL> (685)
http://selleckchem.com/products/hydroxyfasudil-ha-1100.html

$$$$
TGR-1202.cdx
csChFnd80/01152511372D

 42 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (686)
4244

>  <Formula> (686)
C31H24F3N5O3

>  <MolWeight> (686)
571.5491696

>  <Cat> (686)
S8194

>  <Name> (686)
umbralisib (TGR-1202)

>  <Synonyms> (686)
Rp-5264

>  <Target> (686)
PI3K

>  <Form> (686)
free base

>  <CAS> (686)
1532533-67-7

>  <URL> (686)
http://selleckchem.com/products/tgr-1202.html

$$$$
LF3.cdx
csChFnd80/01152511372D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (687)
4251

>  <Formula> (687)
C20H24N4O2S2

>  <MolWeight> (687)
416.56016

>  <Cat> (687)
S8474

>  <Name> (687)
LF3

>  <Synonyms> (687)
N/A

>  <Target> (687)
Wnt/beta-catenin

>  <Form> (687)
free base

>  <CAS> (687)
664969-54-4

>  <URL> (687)
http://selleckchem.com/products/lf3.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/01152511372D

 31 34  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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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (688)
4253

>  <Formula> (688)
C24H27NO5S

>  <MolWeight> (688)
441.53988

>  <Cat> (688)
S8432

>  <Name> (688)
Troglitazone (CS-045)

>  <Synonyms> (688)
Rezulin, Romglizone, Prelay, Romozin

>  <Target> (688)
Apoptosis related,Autophagy,Ferroptosis,PPAR

>  <Form> (688)
free base

>  <CAS> (688)
97322-87-7

>  <URL> (688)
http://selleckchem.com/products/troglitazone-cs-045.html

$$$$
GSK180736A.cdx
csChFnd80/01152511372D

 27 30  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
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    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (689)
4255

>  <Formula> (689)
C19H16FN5O2

>  <MolWeight> (689)
365.3610432

>  <Cat> (689)
S8489

>  <Name> (689)
GSK180736A (GSK180736)

>  <Synonyms> (689)
N/A

>  <Target> (689)
GRK

>  <Form> (689)
free base

>  <CAS> (689)
817194-38-0

>  <URL> (689)
http://selleckchem.com/products/gsk180736a.html

$$$$
BIX01294 3HCl.cdx
csChFnd80/01152511372D

 39 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (690)
4259

>  <Formula> (690)
C28H41Cl3N6O2

>  <MolWeight> (690)
600.02314

>  <Cat> (690)
S8006

>  <Name> (690)
BIX 01294

>  <Synonyms> (690)
N/A

>  <Target> (690)
Autophagy,G9a/GLP,Histone Methyltransferase,NSD

>  <Form> (690)
trihydrochloride

>  <CAS> (690)
1392399-03-9

>  <URL> (690)
http://selleckchem.com/products/bix-01294.html

$$$$
GDC-0326.cdx
csChFnd80/01152511372D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (691)
4274

>  <Formula> (691)
C19H22N6O3

>  <MolWeight> (691)
382.41638

>  <Cat> (691)
S8157

>  <Name> (691)
GDC-0326

>  <Synonyms> (691)
N/A

>  <Target> (691)
PI3K

>  <Form> (691)
free base

>  <CAS> (691)
1282514-88-8

>  <URL> (691)
http://selleckchem.com/products/gdc-0326.html

$$$$
Sitravatinib (MGCD516 ).cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (692)
4280

>  <Formula> (692)
C33H29F2N5O4S

>  <MolWeight> (692)
629.6762664

>  <Cat> (692)
S8573

>  <Name> (692)
Sitravatinib (MGCD516)

>  <Synonyms> (692)
MG-516

>  <Target> (692)
Axl,c-Kit,Ephrin receptor,Trk receptor,VEGFR

>  <Form> (692)
free base

>  <CAS> (692)
1123837-84-2

>  <URL> (692)
http://selleckchem.com/products/sitravatinib-mgcd516.html

$$$$
3BDO.cdx
csChFnd80/01152511372D

 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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M  END
>  <Mol_ID> (693)
4282

>  <Formula> (693)
C18H17NO5

>  <MolWeight> (693)
327.33128

>  <Cat> (693)
S8317

>  <Name> (693)
3BDO

>  <Synonyms> (693)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (693)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (693)
free base

>  <CAS> (693)
890405-51-3

>  <URL> (693)
http://selleckchem.com/products/3bdo.html

$$$$
Amcasertib (BBI503).cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (694)
4286

>  <Formula> (694)
C31H33N5O2S

>  <MolWeight> (694)
539.69102

>  <Cat> (694)
S8572

>  <Name> (694)
Amcasertib (BBI503)

>  <Synonyms> (694)
N/A

>  <Target> (694)
Stemness kinase

>  <Form> (694)
free base

>  <CAS> (694)
1129403-56-0

>  <URL> (694)
http://selleckchem.com/products/amcasertib-bbi503.html

$$$$
SF2523.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (695)
4287

>  <Formula> (695)
C19H17NO5S

>  <MolWeight> (695)
371.40698

>  <Cat> (695)
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>  <Name> (695)
SF2523

>  <Synonyms> (695)
N/A

>  <Target> (695)
DNA-PK,Epigenetic Reader Domain,mTOR,PI3K

>  <Form> (695)
free base

>  <CAS> (695)
1174428-47-7

>  <URL> (695)
http://selleckchem.com/products/sf2523.html

$$$$
IPI-549.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (696)
4288

>  <Formula> (696)
C30H24N8O2

>  <MolWeight> (696)
528.56396

>  <Cat> (696)
S8330

>  <Name> (696)
Eganelisib (IPI-549)

>  <Synonyms> (696)
N/A

>  <Target> (696)
PI3K

>  <Form> (696)
free base

>  <CAS> (696)
1693758-51-8

>  <URL> (696)
http://selleckchem.com/products/ipi-549.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/01152511372D

 29 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (697)
4295

>  <Formula> (697)
C22H28O7

>  <MolWeight> (697)
404.45352

>  <Cat> (697)
S8558

>  <Name> (697)
Tofogliflozin(CSG 452)

>  <Synonyms> (697)
N/A

>  <Target> (697)
SGLT

>  <Form> (697)
hydrate

>  <CAS> (697)
1201913-82-7

>  <URL> (697)
http://selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/01152511372D

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>  <Mol_ID> (698)
4297

>  <Formula> (698)
C19H17N5O3

>  <MolWeight> (698)
363.36998

>  <Cat> (698)
S8581

>  <Name> (698)
Serabelisib (TAK-117)

>  <Synonyms> (698)
INK-1117, MLN-1117

>  <Target> (698)
PI3K

>  <Form> (698)
free base

>  <CAS> (698)
1268454-23-4

>  <URL> (698)
http://selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/01152511372D

  7  6  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (699)
4299

>  <Formula> (699)
C2HCl2NaO2

>  <MolWeight> (699)
150.92391

>  <Cat> (699)
S8615

>  <Name> (699)
Sodium dichloroacetate (DCA)

>  <Synonyms> (699)
Dichloroacetic acid, bichloroacetic acid, BCA

>  <Target> (699)
Apoptosis related,Dehydrogenase,NKCC,ROS

>  <Form> (699)
sodium salt

>  <CAS> (699)
2156-56-1

>  <URL> (699)
http://selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
HJC0152.cdx
csChFnd80/01152511372D

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    2.4249    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.6751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.8751    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   13.3368    6.1751    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1138    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  3 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (700)
4301

>  <Formula> (700)
C15H14Cl3N3O4

>  <MolWeight> (700)
406.64836

>  <Cat> (700)
S8561

>  <Name> (700)
HJC0152

>  <Synonyms> (700)
N/A

>  <Target> (700)
STAT

>  <Form> (700)
hydrochloride

>  <CAS> (700)
1420290-99-8

>  <URL> (700)
http://selleckchem.com/products/hjc0152.html

$$$$
Autophinib.cdx
csChFnd80/01152511372D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.3451    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
  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
  1  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
 13 16  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 21 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (701)
4302

>  <Formula> (701)
C14H11ClN6O3

>  <MolWeight> (701)
346.72854

>  <Cat> (701)
S8596

>  <Name> (701)
Autophinib

>  <Synonyms> (701)
N/A

>  <Target> (701)
Autophagy,PI3K

>  <Form> (701)
free base

>  <CAS> (701)
1644443-47-9

>  <URL> (701)
http://selleckchem.com/products/autophinib.html

$$$$
LW 6.cdx
csChFnd80/01152511372D

 32 36  0  0  0  0  0  0  0  0999 V2000
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 25 32  1  0  0  0  0
 32 30  1  0  0  0  0
M  END
>  <Mol_ID> (702)
4304

>  <Formula> (702)
C26H29NO5

>  <MolWeight> (702)
435.51216

>  <Cat> (702)
S8441

>  <Name> (702)
LW 6

>  <Synonyms> (702)
CAY10585, AC1-001

>  <Target> (702)
HIF

>  <Form> (702)
free base

>  <CAS> (702)
934593-90-5

>  <URL> (702)
http://selleckchem.com/products/lw-6.html

$$$$
Azoramide.cdx
csChFnd80/01152511372D

 20 21  0  0  0  0  0  0  0  0999 V2000
   12.6218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (703)
4311

>  <Formula> (703)
C15H17ClN2OS

>  <MolWeight> (703)
308.82628

>  <Cat> (703)
S8304

>  <Name> (703)
Azoramide

>  <Synonyms> (703)
N/A

>  <Target> (703)
PERK

>  <Form> (703)
free base

>  <CAS> (703)
932986-18-0

>  <URL> (703)
http://selleckchem.com/products/azoramide.html

$$$$
LY3214996.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (704)
4317

>  <Formula> (704)
C22H27N7O2S

>  <MolWeight> (704)
453.56048

>  <Cat> (704)
S8534

>  <Name> (704)
Temuterkib (LY3214996)

>  <Synonyms> (704)
N/A

>  <Target> (704)
ERK

>  <Form> (704)
free base

>  <CAS> (704)
1951483-29-6

>  <URL> (704)
http://selleckchem.com/products/ly3214996.html

$$$$
Reparixin(Repertaxin).cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (705)
4322

>  <Formula> (705)
C14H21NO3S

>  <MolWeight> (705)
283.38644

>  <Cat> (705)
S8640

>  <Name> (705)
Reparixin (Repertaxin)

>  <Synonyms> (705)
DF 1681Y

>  <Target> (705)
CXCR

>  <Form> (705)
free base

>  <CAS> (705)
266359-83-5

>  <URL> (705)
http://selleckchem.com/products/reparixin-repertaxin.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (706)
4325

>  <Formula> (706)
C12H8ClI

>  <MolWeight> (706)
314.54939

>  <Cat> (706)
S8639

>  <Name> (706)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (706)
N/A

>  <Target> (706)
NADPH-oxidase,NOS,ROS,TRP Channel

>  <Form> (706)
chloride

>  <CAS> (706)
4673-26-1

>  <URL> (706)
http://selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
LYN-1604.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (707)
4326

>  <Formula> (707)
C33H45Cl4N3O2

>  <MolWeight> (707)
657.5413

>  <Cat> (707)
S8597

>  <Name> (707)
LYN-1604

>  <Synonyms> (707)
N/A

>  <Target> (707)
Autophagy,ULK

>  <Form> (707)
dihydrochloride

>  <CAS> (707)
2088939-99-3

>  <URL> (707)
http://selleckchem.com/products/lyn-1604.html

$$$$
GNF-6231.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (708)
4327

>  <Formula> (708)
C24H25FN6O2

>  <MolWeight> (708)
448.4927032

>  <Cat> (708)
S8644

>  <Name> (708)
GNF-6231

>  <Synonyms> (708)
N/A

>  <Target> (708)
PORCN

>  <Form> (708)
free base

>  <CAS> (708)
1243245-18-2

>  <URL> (708)
http://selleckchem.com/products/gnf-6231.html

$$$$
COTI-2.cdx
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free base

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2226521-65-7

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http://selleckchem.com/products/fm-381.html

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free base

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M  END
>  <Mol_ID> (713)
4341

>  <Formula> (713)
C23H27N3O5S2

>  <MolWeight> (713)
489.60758

>  <Cat> (713)
S8661

>  <Name> (713)
CA3 (CIL56)

>  <Synonyms> (713)
N/A

>  <Target> (713)
Ferroptosis,ROS,TEAD,YAP

>  <Form> (713)
free base

>  <CAS> (713)
300802-28-2

>  <URL> (713)
http://selleckchem.com/products/ca3.html

$$$$
PTC-028.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (714)
4342

>  <Formula> (714)
C19H12F5N5

>  <MolWeight> (714)
405.324096

>  <Cat> (714)
S8662

>  <Name> (714)
PTC-028

>  <Synonyms> (714)
N/A

>  <Target> (714)
BMI-1

>  <Form> (714)
free base

>  <CAS> (714)
1782970-28-8

>  <URL> (714)
http://selleckchem.com/products/ptc-028.html

$$$$
PF-06651600.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (715)
4345

>  <Formula> (715)
C15H19N5O

>  <MolWeight> (715)
285.34426

>  <Cat> (715)
S8538

>  <Name> (715)
Ritlecitinib (PF-06651600)

>  <Synonyms> (715)
N/A

>  <Target> (715)
JAK

>  <Form> (715)
free base

>  <CAS> (715)
1792180-81-4

>  <URL> (715)
http://selleckchem.com/products/pf-06651600.html

$$$$
NGP 555.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (716)
4347

>  <Formula> (716)
C23H23FN4S

>  <MolWeight> (716)
406.5189232

>  <Cat> (716)
S8603

>  <Name> (716)
NGP 555

>  <Synonyms> (716)
N/A

>  <Target> (716)
Secretase

>  <Form> (716)
free base

>  <CAS> (716)
1304630-27-0

>  <URL> (716)
http://selleckchem.com/products/npg-555.html

$$$$
2-D08.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (717)
4349

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C15H10O5

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SUMO

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free base

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1639417-53-0

>  <URL> (719)
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STAT

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 35  7  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (721)
4372

>  <Formula> (721)
C26H21F2N5O3

>  <MolWeight> (721)
489.4734464

>  <Cat> (721)
S8721

>  <Name> (721)
PDGFR inhibitor 1

>  <Synonyms> (721)
N/A

>  <Target> (721)
c-Kit,CSF-1R,PDGFR,VEGFR

>  <CAS> (721)
1225278-16-9

>  <URL> (721)
https://www.selleckchem.com/products/pdgfr-inhibitor-1.html

$$$$
PK11007.cdx
csChFnd80/01152511372D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (722)
4373

>  <Formula> (722)
C6H5ClN2O4S

>  <MolWeight> (722)
236.6329

>  <Cat> (722)
S8728

>  <Name> (722)
PK11000

>  <Synonyms> (722)
N/A

>  <Target> (722)
p53

>  <Form> (722)
free base

>  <CAS> (722)
38275-34-2

>  <URL> (722)
https://www.selleckchem.com/products/pk11000.html

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/01152511372D

 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> (723)
4397

>  <Formula> (723)
C8H8O3

>  <MolWeight> (723)
152.14732

>  <Cat> (723)
S9374

>  <Name> (723)
2',5'-Dihydroxyacetophenone

>  <Synonyms> (723)
DHAP, 2-Acetylhydroquinone, Quinacetophenone

>  <Target> (723)
ERK,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <CAS> (723)
490-78-8

>  <URL> (723)
https://www.selleckchem.com/products/2-5-dihydroxyacetophenone.html

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/01152511372D

 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> (724)
4399

>  <Formula> (724)
C15H24N2O2

>  <MolWeight> (724)
264.36326

>  <Cat> (724)
S9384

>  <Name> (724)
Sophocarpine Monohydrate

>  <Target> (724)
Immunology & Inflammation related

>  <Form> (724)
free base

>  <CAS> (724)
145572-44-7

>  <URL> (724)
https://www.selleckchem.com/products/sophocarpine-monohydrate.html

$$$$
S9399 1,2,3,4,6-O-Pentagalloylglucose.cdx
csChFnd80/01152511372D

 67 72  0  0  0  0  0  0  0  0999 V2000
    9.6994    9.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6994    8.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    9.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871   10.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491   13.9998    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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 13 14  1  0  0  0  0
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 13 17  1  0  0  0  0
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 49 50  1  0  0  0  0
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  7 64  1  0  0  0  0
M  END
>  <Mol_ID> (725)
4406

>  <Formula> (725)
C41H32O26

>  <MolWeight> (725)
940.67718

>  <Cat> (725)
S9399

>  <Name> (725)
1,2,3,4,6-O-Pentagalloylglucose

>  <Target> (725)
Others

>  <Form> (725)
free base

>  <CAS> (725)
14937-32-7

>  <URL> (725)
https://www.selleckchem.com/products/o-pentagalloylglucose.html

$$$$
S9400 Rhynchophylline.cdx
csChFnd80/01152511372D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    3.7564    2.6631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (726)
4407

>  <Formula> (726)
C22H28N2O4

>  <MolWeight> (726)
384.46872

>  <Cat> (726)
S9400

>  <Name> (726)
Rhynchophylline

>  <Synonyms> (726)
Mitrinermine

>  <Target> (726)
Calcium Channel

>  <Form> (726)
free base

>  <CAS> (726)
76-66-4

>  <URL> (726)
https://www.selleckchem.com/products/rhynchophylline.html

$$$$
S9406 Sauchinone.cdx
csChFnd80/01152511372D

 29 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (727)
4413

>  <Formula> (727)
C20H20O6

>  <MolWeight> (727)
356.3692

>  <Cat> (727)
S9406

>  <Name> (727)
Sauchinone

>  <Target> (727)
Immunology & Inflammation related

>  <CAS> (727)
177931-17-8

>  <URL> (727)
https://www.selleckchem.com/products/sauchinone.html

$$$$
S9408 Beta-Elemonic.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (728)
4415

>  <Formula> (728)
C30H46O3

>  <MolWeight> (728)
454.68444

>  <Cat> (728)
S9408

>  <Name> (728)
Beta-Elemonic acid

>  <Synonyms> (728)
3-Oxotirucallenoic Acid

>  <Target> (728)
Immunology & Inflammation related

>  <Form> (728)
free base

>  <CAS> (728)
28282-25-9

>  <URL> (728)
https://www.selleckchem.com/products/beta-elemonic.html

$$$$
S9413 Yangonin.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (729)
4420

>  <Formula> (729)
C15H14O4

>  <MolWeight> (729)
258.26926

>  <Cat> (729)
S9413

>  <Name> (729)
Yangonin

>  <Synonyms> (729)
Y100550

>  <Target> (729)
Cannabinoid Receptor,Fungal

>  <Form> (729)
free base

>  <CAS> (729)
500-62-9

>  <URL> (729)
https://www.selleckchem.com/products/yangonin.html

$$$$
S9416 Triptonide.cdx
csChFnd80/01152511372D

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 16  1  1  0  0  0  0
  4 13  1  1  0  0  0
  1 23  1  0  0  0  0
  3 14  1  6  0  0  0
 20 23  1  0  0  0  0
  1 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 16 18  1  1  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 19 21  1  6  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 22 24  1  6  0  0  0
 20  3  1  0  0  0  0
 22  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
 16 25  1  0  0  0  0
  9 10  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (730)
4422

>  <Formula> (730)
C20H22O6

>  <MolWeight> (730)
358.38508

>  <Cat> (730)
S9416

>  <Name> (730)
Triptonide

>  <Target> (730)
Wnt/beta-catenin

>  <Form> (730)
free base

>  <CAS> (730)
38647-11-9

>  <URL> (730)
https://www.selleckchem.com/products/triptonide.html

$$$$
S9417 Homoplantaginin.cdx
csChFnd80/01152511372D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    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
    3.6371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1998    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
   13.3367    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
 10  4  2  0  0  0  0
  7  5  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
  9 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
 17 20  1  0  0  0  0
  1 14  1  0  0  0  0
 10 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  1  0  0  0
 32 33  1  0  0  0  0
 23 31  1  0  0  0  0
 23 22  1  1  0  0  0
  8 22  1  0  0  0  0
M  END
>  <Mol_ID> (731)
4423

>  <Formula> (731)
C22H22O11

>  <MolWeight> (731)
462.40348

>  <Cat> (731)
S9417

>  <Name> (731)
Homoplantaginin

>  <Synonyms> (731)
Hispidulin-7-glucoside

>  <Target> (731)
Immunology & Inflammation related,Interleukins,I¦ÊB/IKK,NF-¦ÊB,TNF-alpha

>  <Form> (731)
free base

>  <CAS> (731)
17680-84-1

>  <URL> (731)
https://www.selleckchem.com/products/homoplantaginin.html

$$$$
S9432 Ginkgolic Acid.cdx
csChFnd80/01152511372D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4156    4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    6.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9032    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9032    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    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  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
 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (732)
4435

>  <Formula> (732)
C22H34O3

>  <MolWeight> (732)
346.50356

>  <Cat> (732)
S9432

>  <Name> (732)
Ginkgolic Acid

>  <Target> (732)
Histone Acetyltransferase,SUMO

>  <Form> (732)
free base

>  <CAS> (732)
22910-60-7

>  <URL> (732)
https://www.selleckchem.com/products/ginkgolic-acid-s9432.html

$$$$
S9436 Pinoresinol dimethyl ether.cdx
csChFnd80/01152511372D

 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
    1.2095    2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5618    5.8685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
  9 14  1  0  0  0  0
  6 15  1  6  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
  3 30  1  6  0  0  0
M  END
>  <Mol_ID> (733)
4438

>  <Formula> (733)
C22H26O6

>  <MolWeight> (733)
386.43824

>  <Cat> (733)
S9436

>  <Name> (733)
Pinoresinol dimethyl ether

>  <Target> (733)
PDE

>  <Form> (733)
free base

>  <CAS> (733)
29106-36-3

>  <URL> (733)
https://www.selleckchem.com/products/pinoresinol-dimethyl-ether.html

$$$$

csChFnd80/01152511372D

 34 38  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
    1.2124    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
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   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    6.3000    0.0000 C   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
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 28 21  1  0  0  0  0
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M  END
>  <Mol_ID> (734)
4455

>  <Formula> (734)
C23H14ClF3N6O

>  <MolWeight> (734)
482.8450696

>  <Cat> (734)
S8560

>  <Name> (734)
Seletalisib (UCB-5857)

>  <Synonyms> (734)
N/A

>  <Target> (734)
PI3K

>  <Form> (734)
Free Base

>  <CAS> (734)
1362850-20-1

>  <URL> (734)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/01152511372D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 19 15  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (735)
4462

>  <Formula> (735)
C14H11ClN4S2

>  <MolWeight> (735)
334.84694

>  <Cat> (735)
S8700

>  <Name> (735)
TP0427736 HCl

>  <Synonyms> (735)
N/A

>  <Target> (735)
TGF-beta/Smad

>  <Form> (735)
hydrochloride

>  <CAS> (735)
864374-00-5

>  <URL> (735)
http://www.selleckchem.com/products/tp0427736-hcl.html

$$$$

csChFnd80/01152511372D

 39 43  0  0  0  0  0  0  0  0999 V2000
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 13  9  1  0  0  0  0
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 25  1  1  0  0  0  0
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M  END
>  <Mol_ID> (736)
4467

>  <Formula> (736)
C25H25F3N6O4S

>  <MolWeight> (736)
562.5640096

>  <Cat> (736)
S8731

>  <Name> (736)
IACS-010759 (IACS-10759)

>  <Synonyms> (736)
N/A

>  <Target> (736)
OXPHOS

>  <Form> (736)
Free Base

>  <CAS> (736)
1570496-34-2

>  <URL> (736)
http://www.selleckchem.com/products/iacs-010759-iacs-10759.html

$$$$

csChFnd80/01152511372D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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 19  7  1  0  0  0  0
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M  END
>  <Mol_ID> (737)
4468

>  <Formula> (737)
C17H20F3N7O2

>  <MolWeight> (737)
411.3816096

>  <Cat> (737)
S8738

>  <Name> (737)
Bimiralisib (PQR309)

>  <Synonyms> (737)
N/A

>  <Target> (737)
mTOR,PI3K

>  <Form> (737)
Free Base

>  <CAS> (737)
1225037-39-7

>  <URL> (737)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/01152511372D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (738)
4474

>  <Formula> (738)
C21H25F3N6O2

>  <MolWeight> (738)
450.4574096

>  <Cat> (738)
S8752

>  <Name> (738)
leniolisib (CDZ 173)

>  <Synonyms> (738)
N/A

>  <Target> (738)
PI3K

>  <Form> (738)
Free Base

>  <CAS> (738)
1354690-24-6

>  <URL> (738)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

csChFnd80/01152511372D

 33 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
  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
 16 17  1  0  0  0  0
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 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
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 31 23  1  0  0  0  0
 29 32  1  0  0  0  0
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M  END
>  <Mol_ID> (739)
4477

>  <Formula> (739)
C24H21BrFN5O2

>  <MolWeight> (739)
510.3582432

>  <Cat> (739)
S8757

>  <Name> (739)
Ripretinib (DCC-2618)

>  <Synonyms> (739)
N/A

>  <Target> (739)
c-Kit,PDGFR

>  <Form> (739)
Free Base

>  <CAS> (739)
1442472-39-0

>  <URL> (739)
http://www.selleckchem.com/products/ripretinib-dcc-2618.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (740)
4479

>  <Formula> (740)
C29H24FN7O

>  <MolWeight> (740)
505.5455632

>  <Cat> (740)
S8761

>  <Name> (740)
Adavivint (SM04690)

>  <Synonyms> (740)
Lorecivivint

>  <Target> (740)
Wnt/beta-catenin

>  <Form> (740)
Free Base

>  <CAS> (740)
1467093-03-3

>  <URL> (740)
http://www.selleckchem.com/products/adavivint.html

$$$$

csChFnd80/01152511372D

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 16  9  1  0  0  0  0
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 26  7  1  0  0  0  0
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M  END
>  <Mol_ID> (741)
4481

>  <Formula> (741)
C26H23FN8O

>  <MolWeight> (741)
482.5122232

>  <Cat> (741)
S8764

>  <Name> (741)
IITZ-01

>  <Synonyms> (741)
N/A

>  <Target> (741)
Autophagy

>  <Form> (741)
Free Base

>  <CAS> (741)
1807988-47-1

>  <URL> (741)
http://www.selleckchem.com/products/iitz-01.html

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (742)
4488

>  <Formula> (742)
C29H39NO9

>  <MolWeight> (742)
545.62126

>  <Cat> (742)
S9015

>  <Name> (742)
Homoharringtonine (CGX-635)

>  <Synonyms> (742)
Omacetaxine mepesuccinate, HHT, Myelostat, NSC 141633

>  <Target> (742)
STAT

>  <CAS> (742)
26833-87-4

>  <URL> (742)
https://www.selleckchem.com/products/homoharringtonine.html

$$$$
S9028 Cimifugin.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (743)
4492

>  <Formula> (743)
C16H18O6

>  <MolWeight> (743)
306.31052

>  <Cat> (743)
S9028

>  <Name> (743)
Cimifugin

>  <Synonyms> (743)
FC42575

>  <Target> (743)
Others

>  <Form> (743)
free base

>  <CAS> (743)
37921-38-3

>  <URL> (743)
https://www.selleckchem.com/products/cimifugin.html

$$$$
S9039 Albiflorin.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (744)
4496

>  <Formula> (744)
C23H28O11

>  <MolWeight> (744)
480.46182

>  <Cat> (744)
S9039

>  <Name> (744)
Albiflorin

>  <Synonyms> (744)
OA10410

>  <Target> (744)
5-HT Receptor

>  <Form> (744)
free base

>  <CAS> (744)
39011-90-0

>  <URL> (744)
https://www.selleckchem.com/products/albiflorin.html

$$$$
S9066 Specnuezhenide.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (745)
4515

>  <Formula> (745)
C31H42O17

>  <MolWeight> (745)
686.65498

>  <Cat> (745)
S9066

>  <Name> (745)
Specnuezhenide

>  <Synonyms> (745)
Nuezhenide

>  <Target> (745)
Others

>  <Form> (745)
free base

>  <CAS> (745)
449733-84-0

>  <URL> (745)
https://www.selleckchem.com/products/specnuezhenide.html

$$$$
S9075 Mulberroside A.cdx
csChFnd80/01152511372D

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    2.4250    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1998    0.0000 O   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
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9743    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1868    5.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3992    6.2998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3992    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    5.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8242    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    4.1998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8242    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3992    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1868    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  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  6  0  0  0
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 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
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 13 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 30 38  1  0  0  0  0
 30 29  1  1  0  0  0
 25 29  1  0  0  0  0
 21 22  1  0  0  0  0
 15 20  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (746)
4522

>  <Formula> (746)
C26H32O14

>  <MolWeight> (746)
568.52388

>  <Cat> (746)
S9075

>  <Name> (746)
Mulberroside A

>  <Synonyms> (746)
FM74212

>  <Target> (746)
Caspase,ERK,Interleukins,JNK,NF-¦ÊB,p38 MAPK,TNF-alpha

>  <Form> (746)
free base

>  <CAS> (746)
102841-42-9

>  <URL> (746)
https://www.selleckchem.com/products/mulberroside-a.html

$$$$
S9080 Anhydroicaritin.cdx
csChFnd80/01152511372D

 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
    3.6373    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
  1 22  1  0  0  0  0
  6 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (747)
4526

>  <Formula> (747)
C21H20O6

>  <MolWeight> (747)
368.3799

>  <Cat> (747)
S9080

>  <Name> (747)
Anhydroicaritin

>  <Synonyms> (747)
Cycloicaritin

>  <Target> (747)
Others

>  <Form> (747)
free base

>  <CAS> (747)
118525-40-9

>  <URL> (747)
https://www.selleckchem.com/products/anhydroicaritin.html

$$$$
S9084 Rhoifolin.cdx
csChFnd80/01152511372D

 41 45  0  0  0  0  0  0  0  0999 V2000
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   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
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   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
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    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  2  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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  2  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 O   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    7.7000    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
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  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    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    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
    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  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  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
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 14  1  1  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 27 23  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  6  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  6  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
M  END
>  <Mol_ID> (748)
4529

>  <Formula> (748)
C27H30O14

>  <MolWeight> (748)
578.5187

>  <Cat> (748)
S9084

>  <Name> (748)
Rhoifolin

>  <Synonyms> (748)
Rhoifoloside, Apigenin 7-O-neohesperidoside, Apigenin-7-O-rhamnoglucoside

>  <Target> (748)
Anti-infection,Immunology & Inflammation related

>  <Form> (748)
free base

>  <CAS> (748)
17306-46-6

>  <URL> (748)
https://www.selleckchem.com/products/rhoifolin.html

$$$$
S9085 Corynoline.cdx
csChFnd80/01152511372D

 28 33  0  0  0  0  0  0  0  0999 V2000
    9.4460    2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6523    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2348    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2348    4.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215    4.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    4.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0319    2.1251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7970    2.8015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8244    0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0319    0.7098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6189    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    2.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6523    4.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6357    5.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1023    6.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7183    6.2757    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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 20  4  1  0  0  0  0
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 11  9  1  0  0  0  0
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 13 16  2  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 19 15  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
 20 21  2  0  0  0  0
 24 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (749)
4530

>  <Formula> (749)
C21H21NO5

>  <MolWeight> (749)
367.39514

>  <Cat> (749)
S9085

>  <Name> (749)
Corynoline

>  <Target> (749)
Immunology & Inflammation related

>  <Form> (749)
free base

>  <CAS> (749)
18797-79-0

>  <URL> (749)
https://www.selleckchem.com/products/corynoline.html

$$$$
S9086 Dihydrocapsaicin.cdx
csChFnd80/01152511372D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.6423    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0031    4.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9786    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  6  2  0  0  0  0
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  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
 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
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (750)
4531

>  <Formula> (750)
C18H29NO3

>  <MolWeight> (750)
307.42776

>  <Cat> (750)
S9086

>  <Name> (750)
Dihydrocapsaicin

>  <Synonyms> (750)
6,7-Dihydrocapsaicin, 8-Methyl-N-vanillylnonanamide, CCRIS1589

>  <Target> (750)
TRP Channel

>  <Form> (750)
free base

>  <CAS> (750)
19408-84-5

>  <URL> (750)
https://www.selleckchem.com/products/dihydrocapsaicin.html

$$$$
S9088 Calycosin-7-O-beta-D-glucoside.cdx
csChFnd80/01152511372D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2125    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.8999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 O   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3364    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
 16 17  2  0  0  0  0
 20 21  2  0  0  0  0
 22 25  2  0  0  0  0
 27 19  2  0  0  0  0
 18 28  2  0  0  0  0
 15 30  2  0  0  0  0
 31 12  2  0  0  0  0
  1  6  1  6  0  0  0
  1  2  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3  8  1  6  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10  4  1  0  0  0  0
  4 11  1  6  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
  4  5  1  0  0  0  0
  5 32  1  1  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (751)
4533

>  <Formula> (751)
C22H22O10

>  <MolWeight> (751)
446.40408

>  <Cat> (751)
S9088

>  <Name> (751)
Calycosin-7-O-beta-D-glucoside

>  <Target> (751)
Immunology & Inflammation related

>  <Form> (751)
free base

>  <CAS> (751)
20633-67-4

>  <URL> (751)
https://www.selleckchem.com/products/calycosin-7-o-beta-d-glucoside.html

$$$$
S9095 Senegenin.cdx
csChFnd80/01152511372D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.6534    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6534    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8658    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8658    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0782    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2906    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0782    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5570    4.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4569    6.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3568    5.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9358    7.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8658    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8658    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8658    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6534    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2286    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5913    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.0161    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8036    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    6.3000    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  6  0  0  0
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 12  7  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  1  0  0  0
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 16 15  1  0  0  0  0
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 18 19  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
 27 20  1  0  0  0  0
 27 28  1  6  0  0  0
 29 27  1  0  0  0  0
 17 29  2  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 33 30  1  0  0  0  0
 34 33  1  0  0  0  0
 34 16  1  0  0  0  0
  1 34  1  0  0  0  0
 34 35  1  1  0  0  0
 20 36  1  6  0  0  0
 36 37  2  0  0  0  0
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 16 39  1  6  0  0  0
  1 40  1  6  0  0  0
M  END
>  <Mol_ID> (752)
4540

>  <Formula> (752)
C30H45ClO6

>  <MolWeight> (752)
537.1277

>  <Cat> (752)
S9095

>  <Name> (752)
Senegenin

>  <Synonyms> (752)
Tenuigenin

>  <Target> (752)
Immunology & Inflammation related

>  <Form> (752)
free base

>  <CAS> (752)
2469-34-3

>  <URL> (752)
https://www.selleckchem.com/products/senegenin.html

$$$$
S9098 Dehydrodiisoeugenol.cdx
csChFnd80/01152511372D

 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
    4.8497    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.8263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3166    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4166    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
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 17 18  1  0  0  0  0
 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> (753)
4542

>  <Formula> (753)
C20H22O4

>  <MolWeight> (753)
326.38628

>  <Cat> (753)
S9098

>  <Name> (753)
Dehydrodiisoeugenol

>  <Target> (753)
Immunology & Inflammation related

>  <Form> (753)
free base

>  <CAS> (753)
2680-81-1

>  <URL> (753)
https://www.selleckchem.com/products/dehydrodiisoeugenol.html

$$$$
S9100 Fraxinellone.cdx
csChFnd80/01152511372D

 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
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M  END
>  <Mol_ID> (754)
4544

>  <Formula> (754)
C14H16O3

>  <MolWeight> (754)
232.27504

>  <Cat> (754)
S9100

>  <Name> (754)
Fraxinellone

>  <Target> (754)
Immunology & Inflammation related

>  <Form> (754)
free base

>  <CAS> (754)
28808-62-0

>  <URL> (754)
https://www.selleckchem.com/products/fraxinellone.html

$$$$
S9102 Magnolin.cdx
csChFnd80/01152511372D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (755)
4546

>  <Formula> (755)
C23H28O7

>  <MolWeight> (755)
416.46422

>  <Cat> (755)
S9102

>  <Name> (755)
Magnolin

>  <Target> (755)
ERK

>  <CAS> (755)
31008-18-1

>  <URL> (755)
https://www.selleckchem.com/products/magnolin.html

$$$$
S9111 Isorhamnetin.cdx
csChFnd80/01152511372D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (756)
4553

>  <Formula> (756)
C16H12O7

>  <MolWeight> (756)
316.26228

>  <Cat> (756)
S9111

>  <Name> (756)
Isorhamnetin

>  <Synonyms> (756)
3-methylquercetin, 3'-Methoxyquercetin, Isorhamnetol

>  <Target> (756)
Tyrosinase

>  <Form> (756)
free base

>  <CAS> (756)
480-19-3

>  <URL> (756)
https://www.selleckchem.com/products/isorhamnetin.html

$$$$
S9114 Polyphyllin I.cdx
csChFnd80/01152511372D

 65 73  0  0  0  0  0  0  0  0999 V2000
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 49  1  0  0  0  0
 56 57  1  0  0  0  0
 49 33  1  1  0  0  0
 52 54  1  1  0  0  0
 53 55  1  6  0  0  0
 51 56  1  6  0  0  0
 18 58  1  6  0  0  0
 16 59  1  6  0  0  0
 16 19  1  0  0  0  0
 20 60  1  6  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
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 63 64  1  0  0  0  0
 20 64  1  1  0  0  0
 62 65  1  1  0  0  0
M  END
>  <Mol_ID> (757)
4556

>  <Formula> (757)
C44H70O16

>  <MolWeight> (757)
855.017

>  <Cat> (757)
S9114

>  <Name> (757)
Polyphyllin I

>  <Target> (757)
JNK

>  <Form> (757)
free base

>  <CAS> (757)
50773-41-6

>  <URL> (757)
https://www.selleckchem.com/products/polyphyllin-i.html

$$$$
S9123 Eriodictyol.cdx
csChFnd80/01152511372D

 21 23  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  1  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 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  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  1  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  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
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (758)
4563

>  <Formula> (758)
C15H12O6

>  <MolWeight> (758)
288.25218

>  <Cat> (758)
S9123

>  <Name> (758)
Eriodictyol

>  <Target> (758)
Immunology & Inflammation related

>  <Form> (758)
free base

>  <CAS> (758)
552-58-9

>  <URL> (758)
https://www.selleckchem.com/products/eriodictyol.html

$$$$
S9125 Apigetrin.cdx
csChFnd80/01152511372D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8002    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
    9.6994    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3002    0.0000 O   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    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0001    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (759)
4564

>  <Formula> (759)
C21H20O10

>  <MolWeight> (759)
432.3775

>  <Cat> (759)
S9125

>  <Name> (759)
Apigetrin

>  <Synonyms> (759)
Cosmetin, Cosmosioside, Thalictiin, Cosmosin, Apigenin 7-glucoside

>  <Target> (759)
Immunology & Inflammation related

>  <Form> (759)
free base

>  <CAS> (759)
578-74-5

>  <URL> (759)
https://www.selleckchem.com/products/apigetrin.html

$$$$
S9126 Schizandrol B.cdx
csChFnd80/01152511372D

 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
    3.3690    2.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7581   10.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  6  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  6  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 22 26  1  0  0  0  0
 14 27  1  1  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (760)
4565

>  <Formula> (760)
C23H28O7

>  <MolWeight> (760)
416.46422

>  <Cat> (760)
S9126

>  <Name> (760)
Schizandrol B

>  <Synonyms> (760)
Gomisin A, Besigomsin, Wuweizi alcohol B, Gamma-Schisandrin

>  <Target> (760)
Others

>  <Form> (760)
free base

>  <CAS> (760)
58546-54-6

>  <URL> (760)
https://www.selleckchem.com/products/schizandrol-b.html

$$$$
S9127 Carnosol.cdx
csChFnd80/01152511372D

 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
    3.5901    4.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    2.2887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6433    2.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    4.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    3.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    5.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279    1.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0029    3.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    3.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    2.3309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9611    4.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654    6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    6.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7681    8.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4075    6.6795    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
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  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
 13 10  1  1  0  0  0
 12 17  1  0  0  0  0
 14 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> (761)
4566

>  <Formula> (761)
C20H26O4

>  <MolWeight> (761)
330.41804

>  <Cat> (761)
S9127

>  <Name> (761)
Carnosol

>  <Target> (761)
Immunology & Inflammation related

>  <Form> (761)
free base

>  <CAS> (761)
5957-80-2

>  <URL> (761)
https://www.selleckchem.com/products/carnosol.html

$$$$
S9130 Rubusoside.cdx
csChFnd80/01152511372D

 47 52  0  0  0  0  0  0  0  0999 V2000
    3.5041    2.4633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9063    8.8123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0441    4.5624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6327    4.5624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8939    7.5981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1164    2.4633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6349   10.0094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0747    9.9747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3877    3.6950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7418    1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6327    3.1745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2326    3.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 43 40  1  0  0  0  0
 44 42  1  0  0  0  0
M  END
>  <Mol_ID> (762)
4568

>  <Formula> (762)
C32H50O13

>  <MolWeight> (762)
642.7316

>  <Cat> (762)
S9130

>  <Name> (762)
Rubusoside

>  <Target> (762)
Others

>  <Form> (762)
free base

>  <CAS> (762)
64849-39-4

>  <URL> (762)
https://www.selleckchem.com/products/rubusoside.html

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/01152511372D

 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
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   10.8972    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (763)
4573

>  <Formula> (763)
C16H18O9

>  <MolWeight> (763)
354.30872

>  <Cat> (763)
S9136

>  <Name> (763)
Neochlorogenic acid

>  <Synonyms> (763)
Neochlorogenate, 5-O-Caffeoylquinic acid

>  <Target> (763)
Antiviral,Bacterial,Immunology & Inflammation related

>  <Form> (763)
free base

>  <CAS> (763)
906-33-2

>  <URL> (763)
https://www.selleckchem.com/products/neochlorogenic-acid.html

$$$$
S9141 Berbamine.cdx
csChFnd80/01152511372D

 45 51  0  0  0  0  0  0  0  0999 V2000
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    3.5868   10.2568    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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  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (764)
4578

>  <Formula> (764)
C37H40N2O6

>  <MolWeight> (764)
608.7233

>  <Cat> (764)
S9141

>  <Name> (764)
Berbamine

>  <Synonyms> (764)
BA, BBM

>  <Target> (764)
Apoptosis related,Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (764)
free base

>  <CAS> (764)
478-61-5

>  <URL> (764)
https://www.selleckchem.com/products/berbamine.html

$$$$
S9148 Peiminine.cdx
csChFnd80/01152511372D

 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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   11.8058    9.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6032    0.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    4.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    2.7892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545    2.7425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    6.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5988    9.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1615    4.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9116    4.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545    6.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  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
  7 31  1  6  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  1  0  0  0
 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
  5 34  1  6  0  0  0
 18 35  1  6  0  0  0
 23 36  1  6  0  0  0
 14 37  1  1  0  0  0
  2 38  1  1  0  0  0
  9 39  1  6  0  0  0
M  END
>  <Mol_ID> (765)
4582

>  <Formula> (765)
C27H43NO3

>  <MolWeight> (765)
429.63522

>  <Cat> (765)
S9148

>  <Name> (765)
Peiminine

>  <Synonyms> (765)
Verticinone, Zhebeinone, Raddeanine

>  <Target> (765)
Immunology & Inflammation related

>  <Form> (765)
free base

>  <CAS> (765)
18059-10-4

>  <URL> (765)
https://www.selleckchem.com/products/peiminine.html

$$$$
S9159 Momordin Ic.cdx
csChFnd80/01152511372D

 59 65  0  0  0  0  0  0  0  0999 V2000
    1.3599    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7802    3.4987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7743    2.0963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9791    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1969    3.4843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2257    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    5.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    5.5681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4080    4.1721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5986    3.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    4.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6457    6.2496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.0668    6.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1039    7.5889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.9367    6.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9417    7.5909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7298    8.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1470    5.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1470    8.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3581    7.5996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3530    6.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5572    5.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7742    6.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7792    7.5909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5673    8.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1830    4.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    6.9765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7107    4.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9844    8.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679    4.9012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6336    4.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5135    9.0018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3510    9.0018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9844    5.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4159    6.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4241    4.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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  1  2  1  0  0  0  0
 27 30  1  6  0  0  0
  1  4  1  0  0  0  0
 28 31  1  1  0  0  0
  2  3  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  5  9  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 18  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
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 36 37  1  0  0  0  0
 17 18  1  0  0  0  0
 10 38  1  1  0  0  0
  6  7  1  0  0  0  0
 13 39  1  1  0  0  0
  7  8  1  0  0  0  0
 18 40  1  1  0  0  0
  8 10  1  0  0  0  0
 26 41  1  1  0  0  0
  9 10  1  0  0  0  0
 36 42  1  1  0  0  0
  3  6  1  0  0  0  0
  5 43  1  6  0  0  0
  5  4  1  0  0  0  0
  6 44  1  6  0  0  0
 17 22  1  0  0  0  0
 14 45  1  6  0  0  0
 18 19  1  0  0  0  0
 17 46  1  6  0  0  0
 19 20  1  0  0  0  0
 24 47  1  6  0  0  0
 20 21  1  0  0  0  0
 29 48  1  6  0  0  0
 21 22  1  0  0  0  0
 32 49  1  6  0  0  0
  5  6  1  0  0  0  0
 37 50  1  6  0  0  0
 20 23  1  6  0  0  0
 35 51  1  6  0  0  0
  1 52  1  0  0  0  0
 23 24  1  0  0  0  0
  1 53  1  0  0  0  0
 24 25  1  0  0  0  0
 19 54  1  0  0  0  0
  9 12  2  0  0  0  0
 19 55  1  0  0  0  0
 10 14  1  0  0  0  0
 44 56  1  0  0  0  0
 13 11  1  0  0  0  0
 44 57  2  0  0  0  0
 11 12  1  0  0  0  0
 41 58  1  0  0  0  0
 13 14  1  0  0  0  0
 41 59  2  0  0  0  0
M  END
>  <Mol_ID> (766)
4590

>  <Formula> (766)
C41H64O13

>  <MolWeight> (766)
764.93906

>  <Cat> (766)
S9159

>  <Name> (766)
momordin-Ic

>  <Target> (766)
SUMO

>  <Form> (766)
free base

>  <CAS> (766)
96990-18-0

>  <URL> (766)
https://www.selleckchem.com/products/momordin-ic.html

$$$$
S9162 Rubimaillin.cdx
csChFnd80/01152511372D

 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
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  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
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  8 14  2  0  0  0  0
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 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> (767)
4592

>  <Formula> (767)
C17H16O4

>  <MolWeight> (767)
284.30654

>  <Cat> (767)
S9162

>  <Name> (767)
Rubimaillin

>  <Synonyms> (767)
Mollugin

>  <Target> (767)
Acyltransferase

>  <CAS> (767)
55481-88-4

>  <URL> (767)
https://www.selleckchem.com/products/rubimaillin.html

$$$$
S9170 Engeletin.cdx
csChFnd80/01152511372D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  2 31  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8 12  1  6  0  0  0
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 10 11  2  0  0  0  0
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 24 25  1  0  0  0  0
 24 29  1  6  0  0  0
M  END
>  <Mol_ID> (768)
4598

>  <Formula> (768)
C21H22O10

>  <MolWeight> (768)
434.39338

>  <Cat> (768)
S9170

>  <Name> (768)
Engeletin

>  <Synonyms> (768)
Dihydrokaempferol 3-rhamnoside

>  <Target> (768)
NF-¦ÊB

>  <Form> (768)
free base

>  <CAS> (768)
572-31-6

>  <URL> (768)
https://www.selleckchem.com/products/engeletin.html

$$$$
S9172 Phellodendrine.cdx
csChFnd80/01152511372D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 N   0  3  3  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
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    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
    3.6373    3.5000    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
    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
   10.9119    4.9000    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    0.7000    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
    7.2746    0.0000    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
    1.2124    3.5000    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
   12.1244    5.6000    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
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
 17  1  1  0  0  0  0
 19  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  2 26  1  6  0  0  0
  9  3  2  0  0  0  0
  7  3  1  0  0  0  0
  4  6  2  0  0  0  0
 11  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  8  1  0  0  0  0
 13  6  1  0  0  0  0
  7 18  1  0  0  0  0
 12  7  2  0  0  0  0
 10  9  1  0  0  0  0
 20 10  1  0  0  0  0
 15 10  2  0  0  0  0
 11 14  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 14 16  1  0  0  0  0
 21 14  1  0  0  0  0
 23 15  1  0  0  0  0
 22 16  1  0  0  0  0
 18 17  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (769)
4600

>  <Formula> (769)
C20H24NO4+

>  <MolWeight> (769)
342.40886

>  <Cat> (769)
S9172

>  <Name> (769)
Phellodendrine

>  <Target> (769)
Immunology & Inflammation related

>  <Form> (769)
free base

>  <CAS> (769)
6873-13-8

>  <URL> (769)
https://www.selleckchem.com/products/phellodendrine.html

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/01152511372D

 15 17  0  0  0  0  0  0  0  0999 V2000
    3.6407    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    3.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    1.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (770)
4602

>  <Formula> (770)
C11H6O4

>  <MolWeight> (770)
202.16294

>  <Cat> (770)
S9174

>  <Name> (770)
Xanthotoxol

>  <Synonyms> (770)
8-Hydroxypsoralen, 8-Hydroxypsoralene, 8-Hydroxyfuranocoumarin, Psoralen

>  <Target> (770)
5-HT Receptor,Immunology & Inflammation related

>  <Form> (770)
free base

>  <CAS> (770)
2009-24-7

>  <URL> (770)
https://www.selleckchem.com/products/xanthotoxol.html

$$$$
S9182 Crebanine.cdx
csChFnd80/01152511372D

 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
    7.3018    2.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    7.3018    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364    7.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836    2.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    2.0741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    6.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7385    4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    2.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9678    8.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    8.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7385    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    0.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.3018    1.3650    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  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
  6 13  2  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
  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> (771)
4608

>  <Formula> (771)
C20H21NO4

>  <MolWeight> (771)
339.38504

>  <Cat> (771)
S9182

>  <Name> (771)
Crebanine

>  <Target> (771)
Apoptosis related

>  <Form> (771)
free base

>  <CAS> (771)
25127-29-1

>  <URL> (771)
https://www.selleckchem.com/products/crebanine.html

$$$$
S9184 Forsythoside B.cdx
csChFnd80/01152511372D

 53 57  0  0  0  0  0  0  0  0999 V2000
    9.6983    7.7016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6983    6.3013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9107    5.6012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1229    6.3013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1229    7.7016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9107    8.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    8.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5476    7.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7597    8.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9721    7.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9721    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    7.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    8.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6155    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6155    8.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3352    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6983    3.5007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4860    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    3.5007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2738    2.1004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4860    1.4003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6983    2.1004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2738    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    7.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9107    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6983   10.5022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9754    9.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155   10.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153   12.1814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8474   11.8962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5702   12.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153   13.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8102   12.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7825   11.8442    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
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
  5  7  1  1  0  0  0
  3 18  1  1  0  0  0
  1 19  1  1  0  0  0
  4 20  1  6  0  0  0
  2 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 22  1  0  0  0  0
 28 21  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 19 32  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 31  1  0  0  0  0
 36 39  1  0  0  0  0
 35 40  1  0  0  0  0
 22 18  1  1  0  0  0
 27 42  1  6  0  0  0
 25 43  1  1  0  0  0
 26 41  1  6  0  0  0
 24 44  1  6  0  0  0
 45 32  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 45  1  0  0  0  0
 48 50  1  1  0  0  0
 48 51  1  6  0  0  0
 49 52  1  6  0  0  0
 50 53  1  0  0  0  0
M  END
>  <Mol_ID> (772)
4610

>  <Formula> (772)
C34H44O19

>  <MolWeight> (772)
756.70176

>  <Cat> (772)
S9184

>  <Name> (772)
Forsythoside B

>  <Target> (772)
Immunology & Inflammation related,Interleukins,I¦ÊB/IKK,NF-¦ÊB,TNF-alpha

>  <Form> (772)
free base

>  <CAS> (772)
81525-13-5

>  <URL> (772)
https://www.selleckchem.com/products/forsythoside-b.html

$$$$
S9185 Nitidine Chloride.cdx
csChFnd80/01152511372D

 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
    5.8340    4.2102    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2956    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927    2.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4927    4.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    2.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534    2.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    4.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    0.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1149    4.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787    6.1886    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
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 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (773)
4611

>  <Formula> (773)
C21H18ClNO4

>  <MolWeight> (773)
383.82492

>  <Cat> (773)
S9185

>  <Name> (773)
Nitidine Chloride

>  <Target> (773)
Anti-infection

>  <Form> (773)
free base

>  <CAS> (773)
13063-04-2

>  <URL> (773)
https://www.selleckchem.com/products/nitidine-chloride.html

$$$$
S9190 Oroxin B.cdx
csChFnd80/01152511372D

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    9.6995   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
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 16 11  1  0  0  0  0
  7 17  2  0  0  0  0
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  1 19  1  0  0  0  0
 20 19  1  6  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 20  1  0  0  0  0
 22 26  1  6  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 25 29  1  1  0  0  0
  2 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  6  0  0  0
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 37 40  1  1  0  0  0
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M  END
>  <Mol_ID> (774)
4615

>  <Formula> (774)
C27H30O15

>  <MolWeight> (774)
594.5181

>  <Cat> (774)
S9190

>  <Name> (774)
Oroxin B

>  <Synonyms> (774)
Hypocretin-2

>  <Target> (774)
Akt,Apoptosis related,COX,PI3K,PTEN

>  <Form> (774)
free base

>  <CAS> (774)
114482-86-9

>  <URL> (774)
https://www.selleckchem.com/products/oroxin-b.html

$$$$
S9221 Ferulaldehyde.cdx
csChFnd80/01152511372D

 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
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  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
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  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> (775)
4630

>  <Formula> (775)
C10H10O3

>  <MolWeight> (775)
178.1846

>  <Cat> (775)
S9221

>  <Name> (775)
Ferulaldehyde

>  <Synonyms> (775)
Coniferaldehyde, Ferulyl aldehyde

>  <Target> (775)
Heme Oxygenase

>  <Form> (775)
free base

>  <CAS> (775)
458-36-6

>  <URL> (775)
https://www.selleckchem.com/products/ferulaldehyde.html

$$$$

csChFnd80/01152511372D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.7688    8.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    7.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2267    8.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (776)
4634

>  <Formula> (776)
C16H11N3O2

>  <MolWeight> (776)
277.27744

>  <Cat> (776)
S2009

>  <Name> (776)
Indirubin-3'-monoxime

>  <Synonyms> (776)
Indirubin-3'-oxime

>  <Target> (776)
CDK

>  <Form> (776)
Free Base

>  <CAS> (776)
160807-49-8

>  <URL> (776)
http://www.selleck.cn/products/indirubin-3-monoxime.html

$$$$
S9234 Schaftoside.cdx
csChFnd80/01152511372D

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    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 32 40  1  0  0  0  0
 21  8  1  6  0  0  0
 32 11  1  1  0  0  0
M  END
>  <Mol_ID> (777)
4644

>  <Formula> (777)
C26H28O14

>  <MolWeight> (777)
564.49212

>  <Cat> (777)
S9234

>  <Name> (777)
Schaftoside

>  <Target> (777)
Lipase,MyD88,TLR

>  <CAS> (777)
51938-32-0

>  <URL> (777)
https://www.selleckchem.com/products/schaftoside.html

$$$$
S9240 Isofraxidin.cdx
csChFnd80/01152511372D

 16 17  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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    3.6373    0.7000    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 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
    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
    8.4871    2.1000    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
    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
  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
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (778)
4648

>  <Formula> (778)
C11H10O5

>  <MolWeight> (778)
222.1941

>  <Cat> (778)
S9240

>  <Name> (778)
Isofraxidin

>  <Synonyms> (778)
6,8-Dimethoxyumbelliferone

>  <Target> (778)
Immunology & Inflammation related

>  <Form> (778)
free base

>  <CAS> (778)
486-21-5

>  <URL> (778)
https://www.selleckchem.com/products/isofraxidin.html

$$$$
S9245 Phellodendrine chloride.cdx
csChFnd80/01152511372D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.2846    3.6106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5048    4.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847    2.2110    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    6.0684    4.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7097    3.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5048    5.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5048    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847    0.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    3.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7097    2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9252    4.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7083    6.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478    4.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    5.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6478    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1377    6.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2162    4.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2139    1.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2846    5.0102    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  0  0  0  0
  1  4  1  0  0  0  0
  1 26  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  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 14  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 16  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
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (779)
4652

>  <Formula> (779)
C20H24ClNO4

>  <MolWeight> (779)
377.86186

>  <Cat> (779)
S9245

>  <Name> (779)
Phellodendrine chloride

>  <Target> (779)
Immunology & Inflammation related

>  <Form> (779)
free base

>  <CAS> (779)
104112-82-5

>  <URL> (779)
https://www.selleckchem.com/products/phellodendrine-chloride.html

$$$$

csChFnd80/01152511372D

 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> (780)
4672

>  <Formula> (780)
C19H21N3O2S

>  <MolWeight> (780)
355.45394

>  <Cat> (780)
S2070

>  <Name> (780)
ISCK03

>  <Synonyms> (780)
N-(4-imidazol-1-yl phenyl)sulfonamide

>  <Target> (780)
c-Kit

>  <Form> (780)
Free Base

>  <CAS> (780)
945526-43-2

>  <URL> (780)
http://www.selleck.cn/products/isck03.html

$$$$
S9281 Peimine.cdx
csChFnd80/01152511372D

 39 44  0  0  0  0  0  0  0  0999 V2000
    4.8370    4.2005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0272    3.4940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6279    3.4940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1425    5.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028    4.4615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0272    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    2.1003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4375    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5046    5.7153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4646    4.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    1.3939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4375    1.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618    6.8672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2603    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    2.1003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6557    6.7907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6763    8.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8276    9.2284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5841    7.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6986    8.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   10.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6039   10.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6181   11.7614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0120   11.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9945   13.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    2.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1854    2.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6086    0.5283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    6.7717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9557    5.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001    8.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1512    9.1712    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 32  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 33  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 10  1  0  0  0  0
  5 34  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  6  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 36  1  6  0  0  0
 11 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 19  1  0  0  0  0
 18 21  1  1  0  0  0
 19 22  1  0  0  0  0
 19 38  1  6  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 22 26  1  1  0  0  0
 23 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 28  1  0  0  0  0
 24 39  1  6  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (781)
4677

>  <Formula> (781)
C27H45NO3

>  <MolWeight> (781)
431.6511

>  <Cat> (781)
S9281

>  <Name> (781)
Peimine

>  <Synonyms> (781)
Verticine, Wanpeinine A

>  <Target> (781)
Immunology & Inflammation related

>  <Form> (781)
free base

>  <CAS> (781)
23496-41-5

>  <URL> (781)
https://www.selleckchem.com/products/peimine.html

$$$$
S9282 Isochlorogenic acid A.cdx
csChFnd80/01152511372D

 37 39  0  0  0  0  0  0  0  0999 V2000
    9.6993    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    5.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6993    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    6.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.3881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    1.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    1.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1863    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3988    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    8.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8235    7.2881    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  1  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (782)
4678

>  <Formula> (782)
C25H24O12

>  <MolWeight> (782)
516.45086

>  <Cat> (782)
S9282

>  <Name> (782)
Isochlorogenic acid A

>  <Synonyms> (782)
3,5-dicaffeoylquinic acid

>  <Target> (782)
Others

>  <Form> (782)
free base

>  <CAS> (782)
2450-53-5

>  <URL> (782)
https://www.selleckchem.com/products/isochlorogenic-acid-a.html

$$$$
S9288 Casticin.cdx
csChFnd80/01152511372D

 27 29  0  0  0  0  0  0  0  0999 V2000
    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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    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
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  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
    8.4871    6.3000    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
    8.4871    3.5000    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
    9.6995    5.6000    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
    9.6995    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
    0.0000    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
    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    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 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
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (783)
4684

>  <Formula> (783)
C19H18O8

>  <MolWeight> (783)
374.34142

>  <Cat> (783)
S9288

>  <Name> (783)
Casticin

>  <Synonyms> (783)
Vitexicarpin

>  <Target> (783)
Immunology & Inflammation related

>  <Form> (783)
free base

>  <CAS> (783)
479-91-4

>  <URL> (783)
https://www.selleckchem.com/products/casticin.html

$$$$
S9289 Astragalin.cdx
csChFnd80/01152511372D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    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    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    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
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    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
    8.4870    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  2  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
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    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
   10.9119   10.5000    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    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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 13  1  1  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 24 29  1  1  0  0  0
 24 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  6  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (784)
4685

>  <Formula> (784)
C21H20O11

>  <MolWeight> (784)
448.3769

>  <Cat> (784)
S9289

>  <Name> (784)
Astragalin

>  <Synonyms> (784)
kaempferol-3-glucoside, Kaempferol 3-O-glucoside, Kaempferol 3-D-glucoside

>  <Target> (784)
Immunology & Inflammation related

>  <Form> (784)
free base

>  <CAS> (784)
480-10-4

>  <URL> (784)
https://www.selleckchem.com/products/astragalin.html

$$$$
S9295 Dauricine.cdx
csChFnd80/01152511372D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    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
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    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
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    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
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    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
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
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 10  3  1  0  0  0  0
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M  END
>  <Mol_ID> (785)
4690

>  <Formula> (785)
C38H44N2O6

>  <MolWeight> (785)
624.76576

>  <Cat> (785)
S9295

>  <Name> (785)
Dauricine

>  <Target> (785)
NF-¦ÊB

>  <Form> (785)
free base

>  <CAS> (785)
524-17-4

>  <URL> (785)
https://www.selleckchem.com/products/dauricine.html

$$$$
S9297 Kirenol.cdx
csChFnd80/01152511372D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (786)
4691

>  <Formula> (786)
C20H34O4

>  <MolWeight> (786)
338.48156

>  <Cat> (786)
S9297

>  <Name> (786)
Kirenol

>  <Target> (786)
Immunology & Inflammation related

>  <Form> (786)
free base

>  <CAS> (786)
52659-56-0

>  <URL> (786)
https://www.selleckchem.com/products/kirenol.html

$$$$
S9298 Corylin.cdx
csChFnd80/01152511372D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.8163    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> (787)
4692

>  <Formula> (787)
C20H16O4

>  <MolWeight> (787)
320.33864

>  <Cat> (787)
S9298

>  <Name> (787)
Corylin

>  <Target> (787)
Immunology & Inflammation related

>  <Form> (787)
free base

>  <CAS> (787)
53947-92-5

>  <URL> (787)
https://www.selleckchem.com/products/corylin.html

$$$$
S9309 Micheliolide.cdx
csChFnd80/01152511372D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (788)
4698

>  <Formula> (788)
C15H20O3

>  <MolWeight> (788)
248.3175

>  <Cat> (788)
S9309

>  <Name> (788)
Micheliolide

>  <Target> (788)
Immunology & Inflammation related

>  <Form> (788)
free base

>  <CAS> (788)
68370-47-8

>  <URL> (788)
https://www.selleckchem.com/products/micheliolide.html

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/01152511372D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8437    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6327    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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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 10  7  1  0  0  0  0
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 12 10  2  0  0  0  0
 16 10  1  0  0  0  0
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M  END
>  <Mol_ID> (789)
4703

>  <Formula> (789)
C15H20O2

>  <MolWeight> (789)
232.3181

>  <Cat> (789)
S9314

>  <Name> (789)
Atractylenolide II

>  <Synonyms> (789)
Asterolide, 2-Atractylenolide

>  <Target> (789)
Others

>  <Form> (789)
free base

>  <CAS> (789)
73069-14-4

>  <URL> (789)
https://www.selleckchem.com/products/atractylenolide-ii.html

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/01152511372D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8789    2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 23  2  0  0  0  0
 16 22  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (790)
4704

>  <Formula> (790)
C21H22O7

>  <MolWeight> (790)
386.39518

>  <Cat> (790)
S9315

>  <Name> (790)
Praeruptorin A

>  <Target> (790)
Akt,Calcium Channel,p38 MAPK

>  <Form> (790)
free base

>  <CAS> (790)
73069-25-7

>  <URL> (790)
https://www.selleckchem.com/products/praeruptorin-a-1.html

$$$$
S9319 Cryptochlorogenic acid.cdx
csChFnd80/01152511372D

 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
    7.0243    4.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6616    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6616    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   14.2963    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    2.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    2.2272    4.2819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8061    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    4.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    2.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    4.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 16  1  1  1  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  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
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (791)
4707

>  <Formula> (791)
C16H18O9

>  <MolWeight> (791)
354.30872

>  <Cat> (791)
S9319

>  <Name> (791)
Cryptochlorogenic acid

>  <Synonyms> (791)
4-Caffeoylquinic acid, 4-O-Caffeoylquinic acid

>  <Target> (791)
Others

>  <Form> (791)
free base

>  <CAS> (791)
905-99-7

>  <URL> (791)
https://www.selleckchem.com/products/cryptochlorogenic-acid.html

$$$$
S5617 Myristic Acid.cdx
csChFnd80/01152511372D

 16 15  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 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
   15.7617    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
   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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (792)
4716

>  <Formula> (792)
C14H28O2

>  <MolWeight> (792)
228.37092

>  <Cat> (792)
S5617

>  <Name> (792)
Myristic Acid

>  <Synonyms> (792)
Tetradecanoic acid

>  <Target> (792)
Src

>  <Form> (792)
free base

>  <CAS> (792)
544-63-8

>  <URL> (792)
https://www.selleckchem.com/products/myristic-acid.html

$$$$
S9046 Berberine.cdx
csChFnd80/01152511372D

 25 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (793)
4717

>  <Formula> (793)
C20H18NO4+

>  <MolWeight> (793)
336.36122

>  <Cat> (793)
S9046

>  <Name> (793)
Berberine

>  <Synonyms> (793)
Umbellatine

>  <Target> (793)
Bacterial

>  <Form> (793)
free base

>  <CAS> (793)
2086-83-1

>  <URL> (793)
https://www.selleckchem.com/products/berberine.html

$$$$
S9024 AKBA.cdx
csChFnd80/01152511372D

 40 44  0  0  0  0  0  0  0  0999 V2000
    7.2032    5.0691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4151    4.3630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9859    4.3630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2032    6.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6322    5.0531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4151    2.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4151    5.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859    2.9508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7740    5.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017    5.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4151    7.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0333    7.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6322    6.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8494    4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6164    3.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5568    4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0613    5.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    2.9508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4261    0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0613    6.4813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8494    8.5943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3869    2.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2785    7.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0613    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0613    9.3002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6797    9.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    2.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2785    8.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0613   10.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    4.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8653    6.0280    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 38  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
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  4 12  2  0  0  0  0
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 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
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 17 23  1  6  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 40  1  1  0  0  0
 20 24  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  0  0  0  0
 25 32  1  1  0  0  0
 26 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  6  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (794)
4721

>  <Formula> (794)
C32H48O5

>  <MolWeight> (794)
512.72052

>  <Cat> (794)
S9024

>  <Name> (794)
3-O-Acetyl-11-keto-¦Â-boswellic acid (AKBA)

>  <Synonyms> (794)
FA42758

>  <Target> (794)
Lipoxygenase

>  <CAS> (794)
67416-61-9

>  <URL> (794)
https://www.selleckchem.com/products/akba.html

$$$$
S9035 Isovitexin.cdx
csChFnd80/01152511372D

 31 34  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  2  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 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    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 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
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  1  0  0  0
 12 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  6  0  0  0
 17 23  1  0  0  0  0
 19 24  1  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
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (795)
4723

>  <Formula> (795)
C21H20O10

>  <MolWeight> (795)
432.3775

>  <Cat> (795)
S9035

>  <Name> (795)
Isovitexin

>  <Synonyms> (795)
saponaretin, Apigenin-6-C-glucoside

>  <Target> (795)
Immunology & Inflammation related

>  <Form> (795)
free base

>  <CAS> (795)
29702-25-8

>  <URL> (795)
https://www.selleckchem.com/products/isovitexin.html

$$$$
S9022 20S-Ginsenoside Rg3.cdx
csChFnd80/01152511372D

 59 64  0  0  0  0  0  0  0  0999 V2000
   14.9481    8.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6888    7.7888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9205    5.5735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1002    7.7888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3595    8.5117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7078    3.4979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1331    6.2729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7078    2.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9481    9.9809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6846    6.2729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1002    6.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4952    1.3991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9205    4.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    4.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1331    7.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8177    5.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2359    2.1220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6888   10.7038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9205    8.4184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.2540    8.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8177    8.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3595    5.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0703    9.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7204   11.6599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5584    7.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2417   14.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8220   13.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    1.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    5.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    8.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    7.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6888   12.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6888    8.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002    9.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0908   12.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    9.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2608    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4462   13.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0730   11.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078   10.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232    5.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4146   12.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3091   15.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6642   15.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248   11.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002    4.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3595    7.2758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5831   10.7164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  1  0  0  0  0
 26  1  1  0  0  0  0
  1 40  1  6  0  0  0
  5  2  1  0  0  0  0
 27  2  1  0  0  0  0
  2 42  1  1  0  0  0
  3  7  1  0  0  0  0
 10  3  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
 28  4  1  0  0  0  0
  4 43  1  1  0  0  0
  4 11  1  0  0  0  0
  5 58  1  6  0  0  0
  5 22  1  0  0  0  0
  6 13  1  1  0  0  0
  8  6  1  0  0  0  0
 14  6  1  0  0  0  0
  7 24  1  1  0  0  0
 15  7  1  0  0  0  0
 12  8  1  0  0  0  0
  8 35  1  6  0  0  0
 19  9  1  0  0  0  0
 23  9  1  0  0  0  0
  9 56  1  1  0  0  0
 10 36  1  1  0  0  0
 10 17  1  0  0  0  0
 11 29  1  0  0  0  0
 16 11  1  0  0  0  0
 11 57  1  6  0  0  0
 12 37  1  1  0  0  0
 12 18  1  0  0  0  0
 21 14  1  0  0  0  0
 20 15  1  0  0  0  0
 25 16  1  0  0  0  0
 47 16  1  0  0  0  0
 48 16  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  6  0  0  0
 18 21  1  0  0  0  0
 18 39  1  6  0  0  0
 22 19  1  0  0  0  0
 19 41  1  1  0  0  0
 20 45  1  1  0  0  0
 21 46  1  1  0  0  0
 31 23  1  0  0  0  0
 23 30  1  0  0  0  0
 25 24  1  1  0  0  0
 32 25  1  0  0  0  0
 30 26  1  0  0  0  0
 29 27  1  0  0  0  0
 32 28  1  0  0  0  0
 31 44  1  1  0  0  0
 50 31  1  0  0  0  0
 31 53  1  6  0  0  0
 33 34  2  0  0  0  0
 54 33  1  0  0  0  0
 55 33  1  0  0  0  0
 34 49  1  0  0  0  0
 51 45  1  0  0  0  0
 52 46  1  0  0  0  0
 49 50  1  0  0  0  0
 23 59  1  6  0  0  0
M  END
>  <Mol_ID> (796)
4734

>  <Formula> (796)
C42H72O13

>  <MolWeight> (796)
785.01328

>  <Cat> (796)
S9022

>  <Name> (796)
20S-Ginsenoside Rg3

>  <Synonyms> (796)
3b-[2-O-b-D-Glucopyranosyl-b-D-glucopyranosyl)oxy]-dammar-24-ene-12b, 20 diol

>  <Target> (796)
Immunology & Inflammation related

>  <Form> (796)
free base

>  <CAS> (796)
14197-60-5

>  <URL> (796)
https://www.selleckchem.com/products/20s-ginsenoside-rg3.html

$$$$
S9040 Maslinic acid.cdx
csChFnd80/01152511372D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0710    3.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2863    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8803    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    4.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8803    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    6.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    1.9336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4401    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    5.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5160    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9563    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8630    4.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    8.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.9336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1124    5.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547    3.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4299    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    2.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5703    4.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    0.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  1  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  6  0  0  0
 21 25  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 29  1  0  0  0  0
 25 34  1  1  0  0  0
M  END
>  <Mol_ID> (797)
4735

>  <Formula> (797)
C30H48O4

>  <MolWeight> (797)
472.69972

>  <Cat> (797)
S9040

>  <Name> (797)
Maslinic acid

>  <Synonyms> (797)
Crategolic Acid, 2¦Á-Hydroxyoleanoic Acid

>  <Target> (797)
NF-¦ÊB

>  <Form> (797)
free base

>  <CAS> (797)
4373-41-5

>  <URL> (797)
https://www.selleckchem.com/products/maslinic-acid.html

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/01152511372D

 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> (798)
4740

>  <Formula> (798)
C11H12O4

>  <MolWeight> (798)
208.21058

>  <Cat> (798)
S9341

>  <Name> (798)
3,4-Dimethoxycinnamic acid

>  <Synonyms> (798)
Caffeic acid dimethyl ether

>  <Target> (798)
Anti-infection

>  <Form> (798)
free base

>  <CAS> (798)
2316-26-9

>  <URL> (798)
https://www.selleckchem.com/products/3-4-dimethoxycinnamic-acid.html

$$$$
S9338 Octyl gallate.cdx
csChFnd80/01152511372D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6508    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    3.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    3.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    5.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    4.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    4.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7124    4.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261    3.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1372    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3510    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5621    4.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7758    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (799)
4752

>  <Formula> (799)
C15H22O5

>  <MolWeight> (799)
282.33218

>  <Cat> (799)
S9338

>  <Name> (799)
Octyl gallate

>  <Synonyms> (799)
Progallin O, n-Ocyl gallate, Stabilizer GA-8, Gallic acid octyl ester

>  <Target> (799)
Others

>  <Form> (799)
free base

>  <CAS> (799)
1034-01-1

>  <URL> (799)
https://www.selleckchem.com/products/octyl-gallate.html

$$$$

csChFnd80/01152511372D

 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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   10.9404    5.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 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> (800)
4762

>  <Formula> (800)
C24H29N5O3

>  <MolWeight> (800)
435.51876

>  <Cat> (800)
S8772

>  <Name> (800)
LY 3200882

>  <Synonyms> (800)
N/A

>  <Target> (800)
TGF-beta/Smad

>  <Form> (800)
Free Base

>  <CAS> (800)
1898283-02-7

>  <URL> (800)
http://www.selleckchem.com/products/ly3200882.html

$$$$

csChFnd80/01152511372D

 37 42  0  0  0  0  0  0  0  0999 V2000
    2.1544    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    5.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2166    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4323    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3017    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8246    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6475    1.5051    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
  5 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
 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
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 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 30  1  0  0  0  0
 32 37  1  0  0  0  0
M  END
>  <Mol_ID> (801)
4768

>  <Formula> (801)
C29H25N3O4S

>  <MolWeight> (801)
511.5915

>  <Cat> (801)
S8790

>  <Name> (801)
ML385

>  <Synonyms> (801)
N/A

>  <Target> (801)
Ferroptosis,Nrf2

>  <Form> (801)
Free Base

>  <CAS> (801)
846557-71-9

>  <URL> (801)
http://www.selleckchem.com/products/ml385.html

$$$$

csChFnd80/01152511372D

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  2  0  0  0  0
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 19 13  1  0  0  0  0
 15 20  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (802)
4769

>  <Formula> (802)
C22H21F3N6O2

>  <MolWeight> (802)
458.4363496

>  <Cat> (802)
S8801

>  <Name> (802)
CC-90003

>  <Synonyms> (802)
N/A

>  <Target> (802)
ERK

>  <Form> (802)
Free Base

>  <CAS> (802)
1621999-82-3

>  <URL> (802)
http://www.selleckchem.com/products/cc-90003.html

$$$$

csChFnd80/01152511372D

 23 25  0  0  0  0  0  0  0  0999 V2000
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   13.3368    2.1000    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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 13  8  2  0  0  0  0
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 17 21  1  0  0  0  0
 12 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (803)
4771

>  <Formula> (803)
C17H13ClN2O3

>  <MolWeight> (803)
328.74972

>  <Cat> (803)
S8813

>  <Name> (803)
LIT-927

>  <Synonyms> (803)
N/A

>  <Target> (803)
CXCR

>  <Form> (803)
Free Base

>  <CAS> (803)
2172879-52-4

>  <URL> (803)
http://www.selleckchem.com/products/lit-927.html

$$$$

csChFnd80/01152511372D

 25 28  0  0  0  0  0  0  0  0999 V2000
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  2  5  2  0  0  0  0
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  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  7 11  2  0  0  0  0
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 10 18  1  0  0  0  0
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M  END
>  <Mol_ID> (804)
4772

>  <Formula> (804)
C17H11NO7

>  <MolWeight> (804)
341.27174

>  <Cat> (804)
S9193

>  <Name> (804)
Aristolochic acid A

>  <Synonyms> (804)
Aristolochic Acid I, Aristolochin, Aristolochine, TR 1736

>  <Target> (804)
AP-1,NF-¦ÊB

>  <Form> (804)
Free Base

>  <CAS> (804)
313-67-7

>  <URL> (804)
http://www.selleckchem.com/products/aristolochic-acid-a.html

$$$$

csChFnd80/01152511372D

 48 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (805)
4795

>  <Formula> (805)
C31H42O17

>  <MolWeight> (805)
686.65498

>  <Cat> (805)
S9473

>  <Name> (805)
Nuzhenide

>  <Synonyms> (805)
Specnuezhenide

>  <Target> (805)
Others

>  <Form> (805)
Free Base

>  <CAS> (805)
39011-92-2

>  <URL> (805)
http://www.selleckchem.com/products/nuzhenide.html

$$$$

csChFnd80/01152511372D

 38 42  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
 18 10  1  0  0  0  0
 10 26  1  1  0  0  0
 10 35  1  6  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 25 15  1  0  0  0  0
 15 28  1  6  0  0  0
 15 29  1  1  0  0  0
 19 17  1  0  0  0  0
 18 30  1  6  0  0  0
 19 18  1  0  0  0  0
 27 20  1  0  0  0  0
 27 25  1  0  0  0  0
 25 34  1  1  0  0  0
 36 28  1  0  0  0  0
 24 37  2  0  0  0  0
 24 38  1  0  0  0  0
M  END
>  <Mol_ID> (806)
4816

>  <Formula> (806)
C30H48O5

>  <MolWeight> (806)
488.69912

>  <Cat> (806)
S9514

>  <Name> (806)
Rotundic acid

>  <Synonyms> (806)
Rutundic acid

>  <Target> (806)
Akt,mTOR,p38 MAPK

>  <Form> (806)
Free Base

>  <CAS> (806)
20137-37-5

>  <URL> (806)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/01152511372D

 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> (807)
4826

>  <Formula> (807)
C10H8O5

>  <MolWeight> (807)
208.16752

>  <Cat> (807)
S9503

>  <Name> (807)
Fraxetin

>  <Synonyms> (807)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (807)
Heme Oxygenase

>  <Form> (807)
free base

>  <CAS> (807)
574-84-5

>  <URL> (807)
https://www.selleckchem.com/products/fraxetin.html

$$$$

csChFnd80/01152511372D

 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
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    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> (808)
4831

>  <Formula> (808)
C14H21N5O2S

>  <MolWeight> (808)
323.41384

>  <Cat> (808)
S8765

>  <Name> (808)
Abrocitinib (PF-04965842)

>  <Synonyms> (808)
N/A

>  <Target> (808)
JAK

>  <Form> (808)
free base

>  <CAS> (808)
1622902-68-4

>  <URL> (808)
http://www.selleck.cn/products/pf-04965842.html

$$$$

csChFnd80/01152511372D

 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
    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 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
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   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1204    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   18.2531    4.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0593    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2364    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4516    1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 10 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
 21 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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 28  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (809)
4833

>  <Formula> (809)
C24H26FN7O3

>  <MolWeight> (809)
479.5067432

>  <Cat> (809)
S8780

>  <Name> (809)
AZD3229

>  <Synonyms> (809)
N/A

>  <Target> (809)
c-Kit,PDGFR

>  <Form> (809)
free base

>  <CAS> (809)
2248003-60-1

>  <URL> (809)
http://www.selleck.cn/products/azd3229.html

$$$$

csChFnd80/01152511372D

 28 32  0  0  0  0  0  0  0  0999 V2000
    1.7741    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    0.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    4.2019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    4.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    6.2833    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9613    6.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055    6.3235    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8055    4.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613    8.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    9.1159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0664   10.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2200    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    4.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    4.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  6  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 14  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  4 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 25  2  0  0  0  0
 25 21  1  0  0  0  0
 23 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
>  <Mol_ID> (810)
4838

>  <Formula> (810)
C18H21F2N7O

>  <MolWeight> (810)
389.4024464

>  <Cat> (810)
S8804

>  <Name> (810)
Brepocitinib (PF-06700841)

>  <Synonyms> (810)
PF-841

>  <Target> (810)
JAK

>  <Form> (810)
Free Base

>  <CAS> (810)
1883299-62-4

>  <URL> (810)
http://www.selleck.cn/products/pf-06700841.html

$$$$

csChFnd80/01152511372D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    1.2124    9.1000    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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 17 18  2  0  0  0  0
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 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
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M  END
>  <Mol_ID> (811)
4849

>  <Formula> (811)
C19H18N4O3

>  <MolWeight> (811)
350.37122

>  <Cat> (811)
S8684

>  <Name> (811)
Selective JAK3 inhibitor 1

>  <Synonyms> (811)
N/A

>  <Target> (811)
JAK

>  <Form> (811)
Free Base

>  <CAS> (811)
1443235-95-7

>  <URL> (811)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/01152511372D

 32 36  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  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
 21 22  1  0  0  0  0
 22  7  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 31 26  1  0  0  0  0
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M  END
>  <Mol_ID> (812)
4850

>  <Formula> (812)
C23H20FN7O

>  <MolWeight> (812)
429.4496032

>  <Cat> (812)
S8693

>  <Name> (812)
Selective PI3K¦Ä Inhibitor 1 (compound 7n)

>  <Synonyms> (812)
N/A

>  <Target> (812)
PI3K

>  <Form> (812)
Free Base

>  <CAS> (812)
2088525-31-7

>  <URL> (812)
http://www.selleck.cn/products/selective-pi3k-inhibitor-1.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (813)
4851

>  <Formula> (813)
C37H41N9O3S

>  <MolWeight> (813)
691.84494

>  <Cat> (813)
S8701

>  <Name> (813)
MK-8353 (SCH900353)

>  <Synonyms> (813)
N/A

>  <Target> (813)
ERK

>  <Form> (813)
Free Base

>  <CAS> (813)
1184173-73-6

>  <URL> (813)
http://www.selleck.cn/products/mk-8353-sch900353.html

$$$$

csChFnd80/01152511372D

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 11  7  1  0  0  0  0
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M  END
>  <Mol_ID> (814)
4863

>  <Formula> (814)
C21H17N3O2S

>  <MolWeight> (814)
375.44358

>  <Cat> (814)
S8704

>  <Name> (814)
iCRT14

>  <Synonyms> (814)
N/A

>  <Target> (814)
Wnt/beta-catenin

>  <Form> (814)
free base

>  <CAS> (814)
677331-12-3

>  <URL> (814)
http://www.selleck.cn/products/icrt14.html

$$$$

csChFnd80/01152511372D

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TBK1

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free base

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2361659-62-1

>  <URL> (815)
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AM580

>  <Synonyms> (816)
N/A

>  <Target> (816)
Retinoid Receptor

>  <Form> (816)
Free Base

>  <CAS> (816)
102121-60-8

>  <URL> (816)
http://www.selleck.cn/products/am580.html

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csChFnd80/01152511372D

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C18H24N6O

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Bohemine

>  <Synonyms> (817)
N/A

>  <Target> (817)
CDK

>  <Form> (817)
Free Base

>  <CAS> (817)
189232-42-6

>  <URL> (817)
http://www.selleck.cn/products/bohemine.html

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N/A

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Free Base

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1675-66-7

>  <URL> (818)
http://www.selleck.cn/products/adelmidrol.html

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N/A

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Free Base

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6956-96-3

>  <URL> (819)
http://www.selleck.cn/products/dmnq.html

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118409-62-4

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PORCN

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Free Base

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1638250-96-0

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http://www.selleck.cn/products/etc-159.html

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>  <Target> (822)
CXCR

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Free Base

>  <CAS> (822)
897657-95-3

>  <URL> (822)
http://www.selleck.cn/products/msx-122.html

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>  <MolWeight> (823)
441.9041432

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S6620

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>  <Synonyms> (823)
N/A

>  <Target> (823)
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Free Base

>  <CAS> (823)
954126-98-8

>  <URL> (823)
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867017-68-3

>  <URL> (824)
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   15.0430    9.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4217    9.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 15 16  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 25 26  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
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 18 21  1  0  0  0  0
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  8  9  1  0  0  0  0
M  END
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4962

>  <Formula> (830)
C25H26N2O5

>  <MolWeight> (830)
434.48434

>  <Cat> (830)
S6745

>  <Name> (830)
JW55

>  <Synonyms> (830)
N/A

>  <Target> (830)
PARP,Wnt/beta-catenin

>  <Form> (830)
Free Base

>  <CAS> (830)
664993-53-7

>  <URL> (830)
http://www.selleck.cn/products/jw55.html

$$$$

csChFnd80/01152511372D

 22 25  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  3  9  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
  6 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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
 13 21  1  0  0  0  0
 16 21  2  0  0  0  0
 12 15  1  0  0  0  0
  5 12  1  1  0  0  0
  1 22  1  6  0  0  0
M  END
>  <Mol_ID> (831)
4967

>  <Formula> (831)
C16H17N3O2

>  <MolWeight> (831)
283.32508

>  <Cat> (831)
S6751

>  <Name> (831)
Brevianamide F

>  <Synonyms> (831)
N/A

>  <Target> (831)
Others

>  <Form> (831)
Free Base

>  <CAS> (831)
38136-70-8

>  <URL> (831)
http://www.selleck.cn/products/brevianamide-f.html

$$$$

csChFnd80/01152511372D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    3.6384    5.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602    4.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753    5.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2114    6.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602    2.9183    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
  1  8  2  0  0  0  0
  1  9  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
 11 14  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  2  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 17  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 22  1  0  0  0  0
 12 17  1  0  0  0  0
  4 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  3 29  1  0  0  0  0
M  END
>  <Mol_ID> (832)
4974

>  <Formula> (832)
C21H23N3O5

>  <MolWeight> (832)
397.42442

>  <Cat> (832)
S8506

>  <Name> (832)
Navarixin (SCH-527123)

>  <Synonyms> (832)
MK-7123, PS-291822

>  <Target> (832)
CXCR

>  <Form> (832)
Free Base

>  <CAS> (832)
473727-83-2

>  <URL> (832)
http://www.selleck.cn/products/sch-527123.html

$$$$

csChFnd80/01152511372D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0138    2.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8790    5.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    1.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8874    0.2846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6894    1.9072    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3118    0.6281    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  1  0  0  0  0
 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
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (833)
4978

>  <Formula> (833)
C19H13F5N6

>  <MolWeight> (833)
420.338736

>  <Cat> (833)
S8820

>  <Name> (833)
Unesbulin (PTC596)

>  <Synonyms> (833)
N/A

>  <Target> (833)
Apoptosis related,Bcl-2,BMI-1

>  <Form> (833)
Free Base

>  <CAS> (833)
1610964-64-1

>  <URL> (833)
http://www.selleck.cn/products/ptc596.html

$$$$

csChFnd80/01152511372D

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    2.7143    4.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    5.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    6.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4404    3.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528    4.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4404    2.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0768    1.5278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2884    2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2884    3.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0755    4.3278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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Free Base

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2101315-36-8

>  <URL> (834)
http://www.selleck.cn/products/gboxin.html

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N/A

>  <Target> (835)
Akt

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Free Base

>  <CAS> (835)
1800070-77-2

>  <URL> (835)
http://www.selleck.cn/products/borussertib.html

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csChFnd80/01152511372D

 28 32  0  0  0  0  0  0  0  0999 V2000
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2230820-11-6

>  <URL> (836)
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N/A

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Free Base

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1315355-93-1

>  <URL> (837)
http://www.selleck.cn/products/ng25.html

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>  <Mol_ID> (838)
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N/A

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Free Base

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334951-90-5

>  <URL> (838)
http://www.selleck.cn/products/bibf-0775.html

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csChFnd80/01152511372D

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5001

>  <Formula> (839)
C17H18ClN5O2

>  <MolWeight> (839)
359.81012

>  <Cat> (839)
S2249

>  <Name> (839)
PF 4800567

>  <Synonyms> (839)
N/A

>  <Target> (839)
Casein Kinase

>  <Form> (839)
Free Base

>  <CAS> (839)
1188296-52-7

>  <URL> (839)
http://www.selleck.cn/products/pf-4800567.html

$$$$

csChFnd80/01152511372D

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5007

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C31H41NO4

>  <MolWeight> (840)
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>  <Cat> (840)
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>  <Name> (840)
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CDDO, RTA 401

>  <Target> (840)
Nrf2

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Free Base

>  <CAS> (840)
218600-44-3

>  <URL> (840)
http://www.selleck.cn/products/bardoxolone.html

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csChFnd80/01152511372D

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>  <MolWeight> (841)
329.47964

>  <Cat> (841)
S6654

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>  <Synonyms> (841)
N/A

>  <Target> (841)
TGF-beta/Smad

>  <Form> (841)
Free Base

>  <CAS> (841)
1629138-41-5

>  <URL> (841)
http://www.selleck.cn/products/sri-011381.html

$$$$

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csChFnd80/01152511372D

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Akt

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Free Base

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1402608-02-9

>  <URL> (844)
http://www.selleck.cn/products/bay1125976.html

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csChFnd80/01152511372D

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260413-62-5

>  <URL> (845)
http://www.selleck.cn/products/ligustroflavone.html

$$$$

csChFnd80/01152511372D

 59 64  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (846)
5046

>  <Formula> (846)
C42H72O13

>  <MolWeight> (846)
785.01328

>  <Cat> (846)
S9117

>  <Name> (846)
(20S)Ginsenoside Rg2

>  <Synonyms> (846)
N/A

>  <Target> (846)
Others

>  <Form> (846)
Free Base

>  <CAS> (846)
52286-74-5

>  <URL> (846)
http://www.selleck.cn/products/20s-ginsenoside-rg2.html

$$$$

csChFnd80/01152511372D

 67 75  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (847)
5048

>  <Formula> (847)
C45H73NO16

>  <MolWeight> (847)
884.05822

>  <Cat> (847)
S9144

>  <Name> (847)
Solasonine

>  <Synonyms> (847)
N/A

>  <Target> (847)
Immunology & Inflammation related

>  <Form> (847)
Free Base

>  <CAS> (847)
19121-58-5

>  <URL> (847)
http://www.selleck.cn/products/solasonine.html

$$$$

csChFnd80/01152511372D

 42 46  0  0  0  0  0  0  0  0999 V2000
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   13.3363   10.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1859   11.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 22  1  6  0  0  0
  3  2  1  0  0  0  0
  4  9  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9 24  1  6  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12 14  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 16 19  1  0  0  0  0
 17  5  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 23  1  0  0  0  0
 21  6  1  0  0  0  0
 22 20  1  0  0  0  0
 23 15  2  0  0  0  0
 24 26  1  0  0  0  0
 18 25  1  6  0  0  0
 14 26  1  6  0  0  0
 27  5  2  0  0  0  0
  3 28  1  1  0  0  0
  4 29  1  1  0  0  0
  7 30  1  6  0  0  0
  8 31  1  1  0  0  0
 32 25  1  0  0  0  0
 33 25  2  0  0  0  0
 12 34  1  1  0  0  0
 35 15  1  0  0  0  0
 16 36  1  6  0  0  0
 37 39  2  0  0  0  0
 38 32  2  0  0  0  0
 39 33  1  0  0  0  0
 40 37  1  0  0  0  0
 19 41  1  1  0  0  0
 42 40  1  0  0  0  0
 21 20  2  0  0  0  0
 17 18  1  0  0  0  0
 37 38  1  0  0  0  0
 12  7  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
>  <Mol_ID> (848)
5051

>  <Formula> (848)
C28H34O14

>  <MolWeight> (848)
594.56116

>  <Cat> (848)
S9235

>  <Name> (848)
Didymin

>  <Synonyms> (848)
Neoponcirin, Isosakuranetin-7-O-rutinoside

>  <Target> (848)
p53

>  <Form> (848)
Free Base

>  <CAS> (848)
14259-47-3

>  <URL> (848)
http://www.selleck.cn/products/didymin.html

$$$$

csChFnd80/01152511372D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    2.6124    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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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8793    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8793    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2793    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (849)
5055

>  <Formula> (849)
C17H15NO3

>  <MolWeight> (849)
281.3059

>  <Cat> (849)
S2272

>  <Name> (849)
Indoprofen

>  <Synonyms> (849)
N/A

>  <Target> (849)
COX,Others,PDPK1

>  <Form> (849)
Free Base

>  <CAS> (849)
31842-01-0

>  <URL> (849)
http://www.selleck.cn/products/indoprofen.html

$$$$

csChFnd80/01152511372D

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.2497    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0746    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 18 20  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (850)
5076

>  <Formula> (850)
C12H15N3O6

>  <MolWeight> (850)
297.264

>  <Cat> (850)
S2427

>  <Name> (850)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (850)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (850)
DNA/RNA Synthesis,p53

>  <Form> (850)
Free Base

>  <CAS> (850)
2451-62-9

>  <URL> (850)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/01152511372D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    3.3116    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
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (851)
5083

>  <Formula> (851)
C16H19Cl2N3O4S

>  <MolWeight> (851)
420.31076

>  <Cat> (851)
S8900

>  <Name> (851)
SR18662

>  <Synonyms> (851)
N/A

>  <Target> (851)
KLF

>  <Form> (851)
Free Base

>  <CAS> (851)
2505001-62-5

>  <URL> (851)
http://www.selleckchem.com/products/sr18662.html

$$$$

csChFnd80/01152511372D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.7272    5.6808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    5.6808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1212    6.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7496    8.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    2.3193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555    0.6421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
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M  END
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>  <Formula> (852)
C16H14Cl2N8O

>  <MolWeight> (852)
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>  <Cat> (852)
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>  <Synonyms> (852)
N/A

>  <Target> (852)
CDK

>  <Form> (852)
Free Base

>  <CAS> (852)
2241300-51-4

>  <URL> (852)
http://www.selleckchem.com/products/as2863619.html

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csChFnd80/01152511372D

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>  <Mol_ID> (853)
5089

>  <Formula> (853)
C19H14BF4N3O4S

>  <MolWeight> (853)
467.2017728

>  <Cat> (853)
S8947

>  <Name> (853)
SX-682

>  <Synonyms> (853)
N/A

>  <Target> (853)
CXCR

>  <Form> (853)
Free Base

>  <CAS> (853)
1648843-04-2

>  <URL> (853)
http://www.selleckchem.com/products/sx-682.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (854)
5090

>  <Formula> (854)
C15H11ClF3NO

>  <MolWeight> (854)
313.7021496

>  <Cat> (854)
S8951

>  <Name> (854)
TED-347

>  <Synonyms> (854)
N/A

>  <Target> (854)
TEAD,YAP

>  <Form> (854)
Free Base

>  <CAS> (854)
2378626-29-8

>  <URL> (854)
http://www.selleckchem.com/products/ted-347.html

$$$$

csChFnd80/01152511372D

 33 38  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (855)
5092

>  <Formula> (855)
C26H23N5O2

>  <MolWeight> (855)
437.49312

>  <Cat> (855)
S8961

>  <Name> (855)
Alobresib (GS-5829)

>  <Synonyms> (855)
N/A

>  <Target> (855)
Akt,Apoptosis related,Epigenetic Reader Domain,ERK,Myc,NF-¦ÊB

>  <Form> (855)
Free Base

>  <CAS> (855)
1637771-14-2

>  <URL> (855)
http://www.selleckchem.com/products/alobresib.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (856)
5096

>  <Formula> (856)
C16H21NO2

>  <MolWeight> (856)
259.34344

>  <Cat> (856)
S8970

>  <Name> (856)
HQNO

>  <Synonyms> (856)
2-heptyl-4-hydroxyquinoline-N-oxide

>  <Target> (856)
Others

>  <Form> (856)
Free Base

>  <CAS> (856)
341-88-8

>  <URL> (856)
http://www.selleckchem.com/products/hqno.html

$$$$

csChFnd80/01152511372D

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    2.4115    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188    3.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  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
  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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 18  1  0  0  0  0
  7 12  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
  9 21  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (857)
5102

>  <Formula> (857)
C20H13FN4O2

>  <MolWeight> (857)
360.3412232

>  <Cat> (857)
S5183

>  <Name> (857)
PD 169316

>  <Synonyms> (857)
N/A

>  <Target> (857)
Enterovirus,p38 MAPK,TGF-beta/Smad

>  <Form> (857)
Free Base

>  <CAS> (857)
152121-53-4

>  <URL> (857)
http://www.selleckchem.com/products/pd-169316.html

$$$$

csChFnd80/01152511372D

 22 24  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
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  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  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  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
M  END
>  <Mol_ID> (858)
5116

>  <Formula> (858)
C16H11N3O3

>  <MolWeight> (858)
293.27684

>  <Cat> (858)
S6784

>  <Name> (858)
STAT5-IN-1

>  <Synonyms> (858)
N/A

>  <Target> (858)
STAT

>  <Form> (858)
Free Base

>  <CAS> (858)
285986-31-4

>  <URL> (858)
http://www.selleckchem.com/products/stat-in-1.html

$$$$

csChFnd80/01152511372D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   11.1689    4.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4224    1.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  2  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 10  2  0  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (859)
5118

>  <Formula> (859)
C17H11BrFN3O2

>  <MolWeight> (859)
388.1905432

>  <Cat> (859)
S6786

>  <Name> (859)
ERK5-IN-2

>  <Synonyms> (859)
N/A

>  <Target> (859)
ERK

>  <Form> (859)
Free Base

>  <CAS> (859)
1888305-96-1

>  <URL> (859)
http://www.selleckchem.com/products/erk5-in-2.html

$$$$

csChFnd80/01152511372D

 25 28  0  0  0  0  0  0  0  0999 V2000
    9.9333    6.0742    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2695    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5850    5.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4703    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4578    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197    5.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1782    8.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 23  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  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
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
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 11 17  2  0  0  0  0
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 15 24  2  0  0  0  0
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M  END
>  <Mol_ID> (860)
5129

>  <Formula> (860)
C20H13F2N3

>  <MolWeight> (860)
333.3341264

>  <Cat> (860)
S6807

>  <Name> (860)
TA-02

>  <Synonyms> (860)
N/A

>  <Target> (860)
p38 MAPK,TGF-beta/Smad

>  <Form> (860)
Free Base

>  <CAS> (860)
1784751-19-4

>  <URL> (860)
http://www.selleckchem.com/products/ta-02.html

$$$$

csChFnd80/01152511372D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.8455    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  1  7  1  0  0  0  0
 12 13  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 25 28  1  0  0  0  0
 21 25  1  0  0  0  0
 18 19  1  0  0  0  0
 12 18  1  0  0  0  0
 15 32  1  0  0  0  0
 11 14  1  0  0  0  0
  3 11  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (861)
5168

>  <Formula> (861)
C26H34N6O3S

>  <MolWeight> (861)
510.65156

>  <Cat> (861)
S0391

>  <Name> (861)
TG-89

>  <Synonyms> (861)
N/A

>  <Target> (861)
JAK

>  <Form> (861)
Free Base

>  <CAS> (861)
936091-56-4

>  <URL> (861)
http://www.selleckchem.com/products/tg-89.html

$$$$

csChFnd80/01152511372D

 18 20  0  0  0  0  0  0  0  0999 V2000
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5178

>  <Formula> (862)
C14H10BrNOS

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100874-08-6

>  <URL> (862)
http://www.selleckchem.com/products/sb-4.html

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5212

>  <Formula> (863)
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>  <Cat> (863)
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N/A

>  <Target> (863)
mTOR

>  <Form> (863)
Free Base

>  <CAS> (863)
1927857-56-4

>  <URL> (863)
http://www.selleckchem.com/products/pqr620.html

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>  <Mol_ID> (864)
5246

>  <Formula> (864)
C13H11NO5S2

>  <MolWeight> (864)
325.36014

>  <Cat> (864)
S0225

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IMR-1A

>  <Synonyms> (864)
N/A

>  <Target> (864)
Notch

>  <Form> (864)
free base

>  <CAS> (864)
331862-41-0

>  <URL> (864)
http://www.selleckchem.com/products/imr-1a.html

$$$$

csChFnd80/01152511372D

 27 30  0  0  0  0  0  0  0  0999 V2000
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5248

>  <Formula> (865)
C21H19N3O3

>  <MolWeight> (865)
361.39386

>  <Cat> (865)
S0268

>  <Name> (865)
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>  <Synonyms> (865)
N/A

>  <Target> (865)
MAP4K

>  <Form> (865)
free base

>  <CAS> (865)
2306178-56-1

>  <URL> (865)
http://www.selleckchem.com/products/dmx-5084.html

$$$$

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 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 27  1  0  0  0  0
 28 34  3  0  0  0  0
M  END
>  <Mol_ID> (866)
5264

>  <Formula> (866)
C26H27N5O3

>  <MolWeight> (866)
457.52428

>  <Cat> (866)
S0425

>  <Name> (866)
TBK1/IKK¦Å-IN-2

>  <Synonyms> (866)
Ikk epsilon-in-1, IKK¦Å-IN-1, MDK10496

>  <Target> (866)
I¦ÊB/IKK,TBK1

>  <Form> (866)
free base

>  <CAS> (866)
1292310-49-6

>  <URL> (866)
http://www.selleckchem.com/products/tbk1-ikk-in-1.html

$$$$

csChFnd80/01152511372D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    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
    3.4951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    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
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    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
    9.7903    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3903    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4854    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4854    3.8249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4854    1.0249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8854    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927    6.0580    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
  2  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
 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  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
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 17 30  2  0  0  0  0
  7  8  3  0  0  0  0
M  END
>  <Mol_ID> (867)
5266

>  <Formula> (867)
C21H13ClF3N3O2

>  <MolWeight> (867)
431.7950296

>  <Cat> (867)
S0445

>  <Name> (867)
SC-43

>  <Synonyms> (867)
N/A

>  <Target> (867)
Apoptosis related,phosphatase,STAT

>  <Form> (867)
free base

>  <CAS> (867)
1400989-25-4

>  <URL> (867)
http://www.selleckchem.com/products/sc-43.html

$$$$

csChFnd80/01152511372D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    7.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9340   11.1347    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 12 13  1  0  0  0  0
 11 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (868)
5268

>  <Formula> (868)
C14H10N4O3S

>  <MolWeight> (868)
314.3192

>  <Cat> (868)
S0458

>  <Name> (868)
KY1220

>  <Synonyms> (868)
N/A

>  <Target> (868)
Ras,Wnt/beta-catenin

>  <Form> (868)
free base

>  <CAS> (868)
292168-79-7

>  <URL> (868)
http://www.selleckchem.com/products/ky1220.html

$$$$

csChFnd80/01152511372D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.1735    6.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9964    4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3888    4.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9582    3.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1353    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7429    2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735    3.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    4.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    3.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    4.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6293    6.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2654   10.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0905    0.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2615    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  1 13  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
  1 14  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  5 20  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <Mol_ID> (869)
5272

>  <Formula> (869)
C21H24N2O2

>  <MolWeight> (869)
336.42746

>  <Cat> (869)
S0507

>  <Name> (869)
CBL0137

>  <Synonyms> (869)
Curaxin-137, CBL-C137, CBLC137

>  <Target> (869)
NF-¦ÊB,p53

>  <Form> (869)
free base

>  <CAS> (869)
1197996-80-7

>  <URL> (869)
http://www.selleckchem.com/products/cbl-0137.html

$$$$

csChFnd80/01152511372D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.1573    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.4506   11.9630    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6549    9.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    9.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189    8.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2685    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301    9.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3697    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  2  0  0  0  0
 15 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (870)
5275

>  <Formula> (870)
C19H11ClN3NaO2

>  <MolWeight> (870)
371.75231

>  <Cat> (870)
S0707

>  <Name> (870)
Silmitasertib (CX-4945)?sodium salt

>  <Synonyms> (870)
CX-4945 sodium salt

>  <Target> (870)
Casein Kinase

>  <Form> (870)
sodium

>  <CAS> (870)
1309357-15-0

>  <URL> (870)
http://www.selleckchem.com/products/silmitasertib-sodium-salt.html

$$$$

csChFnd80/01152511372D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.7024    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    3.3167    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
    3.5122    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    4.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7217    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9341    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1465    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3590    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5714    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7838    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9963    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2087    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9963    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10  1  1  0  0  0  0
  3 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 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (871)
5279

>  <Formula> (871)
C23H40N2O3

>  <MolWeight> (871)
392.5753

>  <Cat> (871)
S0752

>  <Name> (871)
AUDA

>  <Synonyms> (871)
N/A

>  <Target> (871)
Epoxide Hydrolase,Interleukins,MMP,p38 MAPK,TGF-beta/Smad,TNF-alpha

>  <Form> (871)
free base

>  <CAS> (871)
479413-70-2

>  <URL> (871)
http://www.selleckchem.com/products/auda.html

$$$$

csChFnd80/01152511372D

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    7.2746    9.3089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.7089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    8.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   11.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8516    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8516    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4516    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 36  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 25  2  0  0  0  0
 12 23  1  0  0  0  0
 12 31  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  1  0  0  0  0
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 26 30  2  0  0  0  0
 27 28  2  0  0  0  0
 28 33  1  0  0  0  0
 28 35  1  0  0  0  0
 29 32  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (872)
5282

>  <Formula> (872)
C25H34N6O8S2

>  <MolWeight> (872)
610.70286

>  <Cat> (872)
S0785

>  <Name> (872)
Apilimod (STA-5326) mesylate

>  <Synonyms> (872)
STA-5326 mesylate

>  <Target> (872)
Interleukins,PIKfyve

>  <Form> (872)
mesylate

>  <CAS> (872)
870087-36-8

>  <URL> (872)
http://www.selleckchem.com/products/apilimod-mesylate.html

$$$$

csChFnd80/01152511372D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2936    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.9726    5.0752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0454    9.6719    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7613    7.4909    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2824    8.8065    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0142   11.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6415    7.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  1  0  0  0  0
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  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 14  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (873)
5284

>  <Formula> (873)
C15H13Cl2NO3

>  <MolWeight> (873)
326.17462

>  <Cat> (873)
S0790

>  <Name> (873)
CADD522

>  <Synonyms> (873)
N/A

>  <Target> (873)
RUNX

>  <Form> (873)
free base

>  <CAS> (873)
199735-88-1

>  <URL> (873)
http://www.selleckchem.com/products/cadd522.html

$$$$

csChFnd80/01152511372D

 35 37  0  0  0  0  0  0  0  0999 V2000
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 18 13  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (874)
5285

>  <Formula> (874)
C28H29NO6

>  <MolWeight> (874)
475.53296

>  <Cat> (874)
S0818

>  <Name> (874)
STAT3-IN-1

>  <Synonyms> (874)
N/A

>  <Target> (874)
STAT

>  <Form> (874)
free base

>  <CAS> (874)
2059952-75-7

>  <URL> (874)
http://www.selleckchem.com/products/stat3-in-1.html

$$$$

csChFnd80/01152511372D

 40 43  0  0  0  0  0  0  0  0999 V2000
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    9.8101    9.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    8.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    7.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5380    6.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3316    6.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    8.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    8.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9287    6.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    8.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  1 30  1  1  0  0  0
 10 31  1  1  0  0  0
  9 32  1  1  0  0  0
 12 33  1  1  0  0  0
 21 34  1  1  0  0  0
  2 35  1  6  0  0  0
  5 36  1  6  0  0  0
 11 37  1  6  0  0  0
 17 38  1  6  0  0  0
 21 39  1  6  0  0  0
 16 40  1  6  0  0  0
M  END
>  <Mol_ID> (875)
5291

>  <Formula> (875)
C30H48O7

>  <MolWeight> (875)
520.69792

>  <Cat> (875)
S0949

>  <Name> (875)
Cucurbitacin IIb

>  <Synonyms> (875)
CuIIb, Dihydrocucurbitacin F, 25-deacetyl hemslecin A

>  <Target> (875)
Apoptosis related,ERK,I¦ÊB/IKK,JNK,NF-¦ÊB,STAT,TNF-alpha

>  <Form> (875)
free base

>  <CAS> (875)
50298-90-3

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

$$$$

csChFnd80/01152511372D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (876)
5307

>  <Formula> (876)
C7H7NO2

>  <MolWeight> (876)
137.13598

>  <Cat> (876)
S3220

>  <Name> (876)
Trigonelline

>  <Synonyms> (876)
Trigenolline

>  <Target> (876)
Akt,Anti-infection,Microtubule Associated,Phospholipase (e.g. PLA),PI3K

>  <Form> (876)
free base

>  <CAS> (876)
535-83-1

>  <URL> (876)
http://www.selleckchem.com/products/trigonelline.html

$$$$

csChFnd80/01152511372D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4250    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  8  2  1  1  0  0  0
  9  3  1  6  0  0  0
 10  4  1  1  0  0  0
 11  5  1  6  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (877)
5309

>  <Formula> (877)
C7H14O6

>  <MolWeight> (877)
194.18246

>  <Cat> (877)
S3223

>  <Name> (877)
L-Quebrachitol

>  <Synonyms> (877)
L-QCT

>  <Target> (877)
NF-¦ÊB,RUNX,TGF-beta/Smad,Wnt/beta-catenin

>  <Form> (877)
free base

>  <CAS> (877)
642-38-6

>  <URL> (877)
http://www.selleckchem.com/products/l-quebrachitol.html

$$$$

csChFnd80/01152511372D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2310    4.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1825    4.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874    6.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    5.1422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4759    5.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5563    3.7817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    5.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    7.2422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5078    4.9083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9405    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7996    7.9908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4759    7.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    7.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    5.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    7.2713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6884    6.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    5.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    9.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8777    5.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    8.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    8.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   10.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    9.5396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3125    6.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8126    4.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9405    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6824    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6175    5.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  9  1  1  1  0  0  0
 13  2  1  1  0  0  0
  2 29  1  0  0  0  0
 26  3  1  1  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
  5 29  2  0  0  0  0
  6 32  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  1  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  6  0  0  0
 11 14  1  0  0  0  0
 11 16  1  1  0  0  0
 12 13  1  0  0  0  0
 12 22  1  1  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  6  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (878)
5310

>  <Formula> (878)
C26H34O6

>  <MolWeight> (878)
442.54456

>  <Cat> (878)
S3224

>  <Name> (878)
Cinobufagin

>  <Synonyms> (878)
Cinobufagine

>  <Target> (878)
Akt,Apoptosis related,ATM/ATR,Bcl-2,Caspase,CDK,Chk,PI3K

>  <Form> (878)
free base

>  <CAS> (878)
470-37-1

>  <URL> (878)
http://www.selleckchem.com/products/cinobufagin.html

$$$$

csChFnd80/01152511372D

 28 33  0  0  0  0  0  0  0  0999 V2000
    5.2310    0.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1826    0.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9875    2.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    1.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4759    2.2049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    2.2049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5564    0.1442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    3.6048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5079    1.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    4.3533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4759    3.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    4.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    3.6340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6885    2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    5.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8778    1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    4.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    5.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    6.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    5.9023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3126    2.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8127    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6826    3.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6176    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  8  1  1  1  0  0  0
 24  2  1  1  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  1  0  0  0
  7  9  1  0  0  0  0
  7 15  1  6  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  1  0  0  0
 10 11  1  0  0  0  0
 10 20  1  1  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 22  1  1  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  6  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (879)
5317

>  <Formula> (879)
C24H32O4

>  <MolWeight> (879)
384.50848

>  <Cat> (879)
S3238

>  <Name> (879)
Resibufogenin

>  <Synonyms> (879)
Bufogenin, Recibufogenin

>  <Target> (879)
Akt,Apoptosis related,Bcl-2,Caspase,CDK,GSK-3,Mixed Lineage Kinase,PI3K,RIP kinase,ROS,Wnt/beta-catenin

>  <Form> (879)
free base

>  <CAS> (879)
465-39-4

>  <URL> (879)
http://www.selleckchem.com/products/resibufogenin.html

$$$$

csChFnd80/01152511372D

 21 22  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
    3.6289    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   11.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 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 10  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (880)
5319

>  <Formula> (880)
C17H18O4

>  <MolWeight> (880)
286.32242

>  <Cat> (880)
S3241

>  <Name> (880)
Loureirin A

>  <Synonyms> (880)
N/A

>  <Target> (880)
Akt,PI3K

>  <Form> (880)
free base

>  <CAS> (880)
119425-89-7

>  <URL> (880)
http://www.selleckchem.com/products/loureirin-a.html

$$$$

csChFnd80/01152511372D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (881)
5320

>  <Formula> (881)
C18H20O5

>  <MolWeight> (881)
316.3484

>  <Cat> (881)
S3242

>  <Name> (881)
Loureirin B

>  <Synonyms> (881)
LB, LrB

>  <Target> (881)
Calcium Channel,ERK,JNK,PAI-1,Potassium Channel

>  <Form> (881)
free base

>  <CAS> (881)
119425-90-0

>  <URL> (881)
http://www.selleckchem.com/products/loureirin-b.html

$$$$

csChFnd80/01152511372D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 O   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
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (882)
5331

>  <Formula> (882)
C16H12O4

>  <MolWeight> (882)
268.26408

>  <Cat> (882)
S3256

>  <Name> (882)
Tectochrysin

>  <Synonyms> (882)
Techtochrysin, NSC 80687

>  <Target> (882)
Apoptosis related,NF-¦ÊB

>  <Form> (882)
free base

>  <CAS> (882)
520-28-5

>  <URL> (882)
http://www.selleckchem.com/products/tectochrysin.html

$$$$

csChFnd80/01152511372D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    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
    0.0000    4.9000    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
   10.9119    2.8000    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
    1.2124    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  1  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    9.1000    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    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
 11  2  1  6  0  0  0
 12  3  1  1  0  0  0
 14  4  1  6  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 25  1  0  0  0  0
  7 19  1  0  0  0  0
  8 23  2  0  0  0  0
  9 29  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  1  0  0  0
 14 15  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (883)
5334

>  <Formula> (883)
C21H20O10

>  <MolWeight> (883)
432.3775

>  <Cat> (883)
S3260

>  <Name> (883)
3'-hydroxy Puerarin

>  <Synonyms> (883)
N/A

>  <Target> (883)
Others

>  <Form> (883)
free base

>  <CAS> (883)
117060-54-5

>  <URL> (883)
http://www.selleckchem.com/products/3-hydroxy-puerarin.html

$$$$

csChFnd80/01152511372D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.1879    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  9 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
  8 27  1  0  0  0  0
M  END
>  <Mol_ID> (884)
5335

>  <Formula> (884)
C21H26O6

>  <MolWeight> (884)
374.42754

>  <Cat> (884)
S3261

>  <Name> (884)
Myrislignan

>  <Synonyms> (884)
N/A

>  <Target> (884)
Anti-infection,COX,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <Form> (884)
free base

>  <CAS> (884)
171485-39-5

>  <URL> (884)
http://www.selleckchem.com/products/myrislignan.html

$$$$

csChFnd80/01152511372D

 42 46  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    9.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   11.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6911   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786   13.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993   13.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   14.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   13.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  1  0  0  0
  3  9  1  1  0  0  0
  6 10  1  6  0  0  0
  2 11  1  6  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  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
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
  7 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  1  0  0  0
 33 32  1  1  0  0  0
 35 40  1  6  0  0  0
 37 41  1  6  0  0  0
 38 42  1  6  0  0  0
M  END
>  <Mol_ID> (885)
5340

>  <Formula> (885)
C27H30O15

>  <MolWeight> (885)
594.5181

>  <Cat> (885)
S3267

>  <Name> (885)
Kaempferol-3-O-rutinoside

>  <Synonyms> (885)
Nicotiflorin, Nikotoflorin, Kaempferol 3-O-¦Â-rutinoside

>  <Target> (885)
Apoptosis related,Bcl-2,Caspase,JAK,STAT

>  <Form> (885)
free base

>  <CAS> (885)
17650-84-9

>  <URL> (885)
http://www.selleckchem.com/products/kaempferol-3-o-rutinoside.html

$$$$

csChFnd80/01152511372D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.7791    4.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    7.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    6.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.0655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    5.7655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    3.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    5.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    1.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670    1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  5  2  1  6  0  0  0
  6  3  1  1  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (886)
5347

>  <Formula> (886)
C12H16O4

>  <MolWeight> (886)
224.25304

>  <Cat> (886)
S3275

>  <Name> (886)
Senkyunolide I

>  <Synonyms> (886)
SEI, SENI

>  <Target> (886)
Apoptosis related,Bcl-2,Caspase,ERK,Nrf2

>  <Form> (886)
free base

>  <CAS> (886)
94596-28-8

>  <URL> (886)
http://www.selleckchem.com/products/senkyunolide-i.html

$$$$

csChFnd80/01152511372D

 39 42  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5367    9.9111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4735   10.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735   12.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041   11.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    8.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1537    8.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    6.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7762    6.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8166    7.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5256    8.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1941    9.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673   12.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5623    9.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8892    9.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435    6.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1803    7.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877   11.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 23 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
  3 36  1  1  0  0  0
  2 37  1  6  0  0  0
  4 38  1  6  0  0  0
 19 39  1  6  0  0  0
M  END
>  <Mol_ID> (887)
5355

>  <Formula> (887)
C27H34O12

>  <MolWeight> (887)
550.55166

>  <Cat> (887)
S3284

>  <Name> (887)
Tracheloside

>  <Synonyms> (887)
N/A

>  <Target> (887)
ERK,phosphatase

>  <Form> (887)
free base

>  <CAS> (887)
33464-71-0

>  <URL> (887)
http://www.selleckchem.com/products/tracheloside.html

$$$$

csChFnd80/01152511372D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338    5.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    4.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (888)
5359

>  <Formula> (888)
C11H12O3

>  <MolWeight> (888)
192.21118

>  <Cat> (888)
S3291

>  <Name> (888)
Myristicin

>  <Synonyms> (888)
Myristicine

>  <Target> (888)
MAO,P450 (e.g. CYP17)

>  <Form> (888)
free base

>  <CAS> (888)
607-91-0

>  <URL> (888)
http://www.selleckchem.com/products/myristicin.html

$$$$

csChFnd80/01152511372D

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3119    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5223    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7328    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9432    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1536    4.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3660    4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5785    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552    6.2708    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  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
 16 19  1  6  0  0  0
M  END
>  <Mol_ID> (889)
5360

>  <Formula> (889)
C17H24O2

>  <MolWeight> (889)
260.37126

>  <Cat> (889)
S3292

>  <Name> (889)
Falcarindiol

>  <Synonyms> (889)
FAD, (3R,8S)-Falcarindiol, FaDOH

>  <Target> (889)
ERK,Interleukins,JNK,NOS,STAT,TNF-alpha

>  <Form> (889)
free base

>  <CAS> (889)
225110-25-8

>  <URL> (889)
http://www.selleckchem.com/products/falcarindiol.html

$$$$

csChFnd80/01152511372D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  7 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> (890)
5362

>  <Formula> (890)
C16H17NO3

>  <MolWeight> (890)
271.31108

>  <Cat> (890)
S3294

>  <Name> (890)
Demethyl-Coclaurine

>  <Synonyms> (890)
Higenamine, Norcoclaurine

>  <Target> (890)
Adrenergic Receptor,Akt,Apoptosis related,PI3K

>  <Form> (890)
free base

>  <CAS> (890)
5843-65-2

>  <URL> (890)
http://www.selleckchem.com/products/demethyl-coclaurine.html

$$$$

csChFnd80/01152511372D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8754    4.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    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
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  2  0  0  0  0
M  END
>  <Mol_ID> (891)
5364

>  <Formula> (891)
C16H12O6

>  <MolWeight> (891)
300.26288

>  <Cat> (891)
S3296

>  <Name> (891)
Hispidulin

>  <Synonyms> (891)
Dinatin

>  <Target> (891)
Akt,AMPK,Apoptosis related,Mitochondrial Metabolism,PI3K,Pim

>  <Form> (891)
free base

>  <CAS> (891)
1447-88-7

>  <URL> (891)
http://www.selleckchem.com/products/hispidulin.html

$$$$

csChFnd80/01152511372D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.6645   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6645   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   10.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   12.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   14.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4521   12.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    8.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    7.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    6.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    4.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2396    3.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2396    2.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4563    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6730    2.3880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6730    3.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8854    4.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609    2.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8854    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7608    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    5.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    5.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    5.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653    7.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    7.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    6.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    4.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    3.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 13  1  1  0  0  0
 19 20  1  1  0  0  0
 16 21  1  1  0  0  0
 18 22  1  6  0  0  0
 16 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (892)
5368

>  <Formula> (892)
C25H24O12

>  <MolWeight> (892)
516.45086

>  <Cat> (892)
S3301

>  <Name> (892)
Cynarin

>  <Synonyms> (892)
Cynarine

>  <Target> (892)
CD markers,Glutathione,Nrf2,ROS

>  <Form> (892)
free base

>  <CAS> (892)
30964-13-7

>  <URL> (892)
http://www.selleckchem.com/products/cynarin.html

$$$$

csChFnd80/01152511372D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2746   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 28  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 31  1  0  0  0  0
 24 27  1  0  0  0  0
 13 21  1  0  0  0  0
  7 13  1  0  0  0  0
  2  3  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
>  <Mol_ID> (893)
5381

>  <Formula> (893)
C27H33ClN2O4

>  <MolWeight> (893)
485.01492

>  <Cat> (893)
S6760

>  <Name> (893)
LM22B-10

>  <Synonyms> (893)
N/A

>  <Target> (893)
Akt,ERK,Trk receptor

>  <Form> (893)
free base

>  <CAS> (893)
342777-54-2

>  <URL> (893)
http://www.selleckchem.com/products/lm2b-10.html

$$$$

csChFnd80/01152511372D

 33 38  0  0  0  0  0  0  0  0999 V2000
    7.7960    0.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    6.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    8.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7041    8.9928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6041   10.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1267    1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4574    1.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8924    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6917    2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    2.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6268    3.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1918    5.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8219    5.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2041    7.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6041    7.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041    8.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041    6.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7041    6.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4041    7.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  3 19  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  2  0  0  0  0
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  5 30  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (894)
5386

>  <Formula> (894)
C27H24N6

>  <MolWeight> (894)
432.51966

>  <Cat> (894)
S6811

>  <Name> (894)
Miransertib (ARQ-092)

>  <Synonyms> (894)
N/A

>  <Target> (894)
Akt

>  <Form> (894)
free base

>  <CAS> (894)
1313881-70-7

>  <URL> (894)
http://www.selleckchem.com/products/miransertib.html

$$$$

csChFnd80/01152511372D

 27 31  0  0  0  0  0  0  0  0999 V2000
   12.5734    4.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2734    5.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6403    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7976    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5150    3.3629    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1859    4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6165    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3630    5.3894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745    3.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4255    4.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283    5.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2065    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7477    6.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1389    6.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9706    5.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4115    3.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0204    3.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  9 18  2  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 19 25  2  0  0  0  0
 20 25  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 26 27  3  0  0  0  0
 19 26  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (895)
5402

>  <Formula> (895)
C20H11N5OS

>  <MolWeight> (895)
369.39924

>  <Cat> (895)
S6882

>  <Name> (895)
HI-TOPK-032

>  <Synonyms> (895)
N/A

>  <Target> (895)
Apoptosis related,Caspase,ERK,p53,PARP,TOPK

>  <Form> (895)
free base

>  <CAS> (895)
487020-03-1

>  <URL> (895)
http://www.selleckchem.com/products/hi-topk-032.html

$$$$

csChFnd80/01152511372D

 27 30  0  0  0  0  0  0  0  0999 V2000
    5.8638    1.6944    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    6.7052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8642    0.2815    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    3.8225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636    0.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2824    1.6789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775    5.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074    4.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4980    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5095    3.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940    3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0721    2.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7063    1.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520    2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1630    6.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9831    2.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636    1.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    8.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    2.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9869    8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9271    1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2356    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8857    4.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    1.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    4.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 24  3  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 25  2  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (896)
5408

>  <Formula> (896)
C20H12N2OS4

>  <MolWeight> (896)
424.58208

>  <Cat> (896)
S6898

>  <Name> (896)
RCM-1

>  <Synonyms> (896)
Robert Costa Memorial drug-1

>  <Target> (896)
FOXM1,Interleukins,STAT,Wnt/beta-catenin

>  <Form> (896)
free base

>  <CAS> (896)
339163-65-4

>  <URL> (896)
http://www.selleckchem.com/products/rcm-1.html

$$$$

csChFnd80/01152511372D

 29 30  0  0  0  0  0  0  0  0999 V2000
    9.6996    2.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    4.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3462    6.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    6.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    4.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    4.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    6.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926    4.9157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7033    4.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1282    4.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2857    7.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7106    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3426    4.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3316    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5532    4.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
 10  5  1  0  0  0  0
  8  6  1  0  0  0  0
  6 16  1  0  0  0  0
  8  7  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <Mol_ID> (897)
5414

>  <Formula> (897)
C22H26N2O4

>  <MolWeight> (897)
382.45284

>  <Cat> (897)
S7394

>  <Name> (897)
MDL-28170

>  <Synonyms> (897)
Calpain Inhibitor III

>  <Target> (897)
Cysteine Protease

>  <Form> (897)
free base

>  <CAS> (897)
88191-84-8

>  <URL> (897)
http://www.selleckchem.com/products/mdl-28170.html

$$$$

csChFnd80/01152511372D

 32 36  0  0  0  0  0  0  0  0999 V2000
    6.0575    4.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    2.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    2.0541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  6 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  2  0  0  0  0
 18 29  1  0  0  0  0
 23 30  2  0  0  0  0
 23 31  2  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (898)
5436

>  <Formula> (898)
C23H26N6O2S

>  <MolWeight> (898)
450.55654

>  <Cat> (898)
S8974

>  <Name> (898)
GSK2795039

>  <Synonyms> (898)
N/A

>  <Target> (898)
Apoptosis related,NADPH-oxidase,ROS

>  <Form> (898)
free base

>  <CAS> (898)
1415925-18-6

>  <URL> (898)
http://www.selleckchem.com/products/gsk2795039.html

$$$$

csChFnd80/01152511372D

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   12.7973    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7973    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9743    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    4.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    5.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8867    3.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3370    4.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6997    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6318    4.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1867    2.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3991    7.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2868    3.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8456    5.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6375    2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0003    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1924    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 47  1  0  0  0  0
  2 10  1  0  0  0  0
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 22 30  1  0  0  0  0
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 25 33  2  0  0  0  0
 26 27  1  0  0  0  0
 27 34  1  0  0  0  0
 28 35  2  0  0  0  0
 29 36  2  0  0  0  0
 30 37  2  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 43  1  0  0  0  0
 40 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 44  2  0  0  0  0
M  END
>  <Mol_ID> (899)
5440

>  <Formula> (899)
C38H47O7PS

>  <MolWeight> (899)
678.814341

>  <Cat> (899)
S8978

>  <Name> (899)
Mitoquinone (MitoQ10) mesylate

>  <Synonyms> (899)
MitoQ, Mitoubiquinone

>  <Target> (899)
ROS

>  <Form> (899)
mesylate

>  <CAS> (899)
845959-50-4

>  <URL> (899)
http://www.selleckchem.com/products/mitoquinone-mesylate.html

$$$$

csChFnd80/01152511372D

 30 35  0  0  0  0  0  0  0  0999 V2000
   12.6544    7.6448    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    3.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    1.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1080    2.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054    6.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7951    7.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    1.3309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303    7.1802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    3.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    3.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3264    4.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6587    5.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1138    4.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9328    3.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7863    3.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6876    6.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3257    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0805    6.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8995    5.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 18  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
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 13 17  1  0  0  0  0
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 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  2  0  0  0  0
 22 24  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (900)
5445

>  <Formula> (900)
C22H13FN2O5

>  <MolWeight> (900)
404.3474232

>  <Cat> (900)
S9602

>  <Name> (900)
Elraglusib

>  <Synonyms> (900)
9-ing-41

>  <Target> (900)
Apoptosis related,GSK-3

>  <Form> (900)
free base

>  <CAS> (900)
1034895-42-5

>  <URL> (900)
http://www.selleckchem.com/products/9-ing-41.html

$$$$

csChFnd80/01152511372D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    7.2662    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  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 10  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20  7  2  0  0  0  0
  7 13  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (901)
5459

>  <Formula> (901)
C24H16Cl2O7

>  <MolWeight> (901)
487.28564

>  <Cat> (901)
S9687

>  <Name> (901)
H2DCFDA

>  <Synonyms> (901)
DCFH-DA, 2',7'-Dichlorodihydrofluorescein diacetate

>  <Target> (901)
ROS

>  <Form> (901)
free base

>  <CAS> (901)
4091-99-0

>  <URL> (901)
http://www.selleckchem.com/products/h2dcfda.html

$$$$

csChFnd80/01152511372D

 35 42  0  0  0  0  0  0  0  0999 V2000
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    6.1374    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1374    8.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374    8.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1273    5.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3747    5.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1557    7.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7270    5.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170    6.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546    7.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0023    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5700   10.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4374   10.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048   10.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7824   10.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673    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  1  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  8 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  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7  8  1  0  0  0  0
 16 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
  5 20  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  2  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 19  1  0  0  0  0
 27 30  2  0  0  0  0
  1 31  1  6  0  0  0
  2 32  1  1  0  0  0
  3 34  1  1  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (902)
5462

>  <Formula> (902)
C28H26N4O3

>  <MolWeight> (902)
466.53104

>  <Cat> (902)
S1421

>  <Name> (902)
Staurosporine (AM-2282)

>  <Synonyms> (902)
Antibiotic AM-2282, STS

>  <Target> (902)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,CaMK,PKA,PKC,PKG,S6 Kinase

>  <Form> (902)
Free Base

>  <CAS> (902)
62996-74-1

>  <URL> (902)
https://www.selleckchem.com/products/Staurosporine.html

$$$$

csChFnd80/01152511372D

 40 39  0  0  0  0  0  0  0  0999 V2000
    9.6995    9.8000    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    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 S   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  2  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
    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  2  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    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
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  2  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 40  2  0  0  0  0
M  END
>  <Mol_ID> (903)
5465

>  <Formula> (903)
C20H32N6O12S2

>  <MolWeight> (903)
612.63108

>  <Cat> (903)
S3743

>  <Name> (903)
Oxiglutatione

>  <Synonyms> (903)
Oxidized glutathione, Glutathione disulfide, GSSG, Bi(glutathion-S-yl)

>  <Target> (903)
Others

>  <Form> (903)
Free Base

>  <CAS> (903)
27025-41-8

>  <URL> (903)
https://www.selleckchem.com/products/oxiglutatione.html

$$$$

csChFnd80/01152511372D

 24 27  0  0  0  0  0  0  0  0999 V2000
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    3.7326    8.6193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4499    0.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    5.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    4.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    6.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    7.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159    2.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    3.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1509    1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    5.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    6.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    9.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    9.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0208    4.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9558    3.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (904)
5488

>  <Formula> (904)
C21H18N2O

>  <MolWeight> (904)
314.38042

>  <Cat> (904)
S0765

>  <Name> (904)
MAZ51

>  <Synonyms> (904)
N/A

>  <Target> (904)
Akt,Apoptosis related,GSK-3,Rho,VEGFR

>  <Form> (904)
Free Base

>  <CAS> (904)
163655-37-6

>  <URL> (904)
https://www.selleckchem.com/products/maz51.html

$$$$

csChFnd80/01152511372D

 80 89  0  0  0  0  0  0  0  0999 V2000
   24.2569   10.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0779    9.8820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0698    8.4217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    7.9348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4336    7.2095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2088    7.9351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    9.3529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4413   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6426    9.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306    7.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   11.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.9522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    5.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4222    2.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0765    9.2757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3180    7.2057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5375    7.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8411    7.8614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8411    9.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6170   10.0485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4202    9.3059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4202    7.8549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6170    7.2012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4372    9.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4372   11.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2627   11.9207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.6632   11.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6685   13.1477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2551   13.1477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.1221   14.5563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.8823   15.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6664   14.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8900   12.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1278   13.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0698   11.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9675   11.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7642   11.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9675    9.1518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7596    9.8803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7572    7.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5950    7.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
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M  END
>  <Mol_ID> (905)
5499

>  <Formula> (905)
C51H82O21

>  <MolWeight> (905)
1031.18418

>  <Cat> (905)
S9156

>  <Name> (905)
Chonglou Saponin VII

>  <Synonyms> (905)
Dioscinin, Polyphyllin-VII, Paris saponin-VII

>  <Target> (905)
GSK-3

>  <Form> (905)
Free Base

>  <CAS> (905)
68124-04-9

>  <URL> (905)
https://www.selleckchem.com/products/chonglou-saponin-vii.html

$$$$

csChFnd80/01152511372D

 46 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (906)
5501

>  <Formula> (906)
C35H56O8

>  <MolWeight> (906)
604.81434

>  <Cat> (906)
S9161

>  <Name> (906)
Ziyuglycoside II

>  <Synonyms> (906)
N/A

>  <Target> (906)
Immunology & Inflammation related

>  <Form> (906)
Free Base

>  <CAS> (906)
35286-59-0

>  <URL> (906)
https://www.selleckchem.com/products/ziyuglycoside-ii.html

$$$$

csChFnd80/01152511372D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (907)
5504

>  <Formula> (907)
C21H24O6

>  <MolWeight> (907)
372.41166

>  <Cat> (907)
S9187

>  <Name> (907)
Phillygenin

>  <Synonyms> (907)
Sylvatesmin

>  <Target> (907)
LDL

>  <Form> (907)
Free Base

>  <CAS> (907)
487-39-8

>  <URL> (907)
https://www.selleckchem.com/products/phillygenin.html

$$$$

csChFnd80/01152511372D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (908)
5505

>  <Formula> (908)
C16H12O5

>  <MolWeight> (908)
284.26348

>  <Cat> (908)
S9198

>  <Name> (908)
Obtusifolin

>  <Synonyms> (908)
N/A

>  <Target> (908)
Aldose Reductase

>  <Form> (908)
Free Base

>  <CAS> (908)
477-85-0

>  <URL> (908)
https://www.selleckchem.com/products/obtusifolin.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (909)
5507

>  <Formula> (909)
C53H90O22

>  <MolWeight> (909)
1079.2685

>  <Cat> (909)
S9208

>  <Name> (909)
Ginsenoside Rb3

>  <Synonyms> (909)
N/A

>  <Target> (909)
COX,NF-¦ÊB,NOS

>  <Form> (909)
Free Base

>  <CAS> (909)
68406-26-8

>  <URL> (909)
https://www.selleckchem.com/products/ginsenoside-rb3.html

$$$$

csChFnd80/01152511372D

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 41 36  1  0  0  0  0
 38 42  1  1  0  0  0
 40 43  1  1  0  0  0
 41 44  1  6  0  0  0
 39 45  1  6  0  0  0
 42 46  1  0  0  0  0
 15 47  1  6  0  0  0
 48 44  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 48  1  0  0  0  0
 50 54  1  1  0  0  0
 52 55  1  1  0  0  0
 51 56  1  6  0  0  0
 53 57  1  6  0  0  0
 54 58  1  0  0  0  0
M  END
>  <Mol_ID> (910)
5508

>  <Formula> (910)
C42H70O12

>  <MolWeight> (910)
766.998

>  <Cat> (910)
S9210

>  <Name> (910)
Ginsenoside Rk1

>  <Synonyms> (910)
N/A

>  <Target> (910)
Others

>  <Form> (910)
Free Base

>  <CAS> (910)
494753-69-4

>  <URL> (910)
https://www.selleckchem.com/products/ginsenoside-rk1.html

$$$$

csChFnd80/01152511372D

 61 67  0  0  0  0  0  0  0  0999 V2000
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   14.5729    6.9990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 29 18  1  0  0  0  0
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 10 31  1  6  0  0  0
  4 32  1  6  0  0  0
 23 33  1  0  0  0  0
 23 34  2  0  0  0  0
 28 35  1  6  0  0  0
 28 36  1  1  0  0  0
 25 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 38 40  1  0  0  0  0
  1 41  1  1  0  0  0
  2 19  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 42  1  0  0  0  0
 42 19  1  1  0  0  0
 46 48  1  1  0  0  0
 47 49  1  6  0  0  0
 45 50  1  6  0  0  0
 51 50  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 55 57  1  1  0  0  0
 53 58  1  1  0  0  0
 54 59  1  6  0  0  0
 56 60  1  6  0  0  0
 58 61  1  0  0  0  0
M  END
>  <Mol_ID> (911)
5510

>  <Formula> (911)
C42H66O16

>  <MolWeight> (911)
826.96384

>  <Cat> (911)
S9216

>  <Name> (911)
Esculentoside A

>  <Synonyms> (911)
N/A

>  <Target> (911)
Immunology & Inflammation related

>  <Form> (911)
Free Base

>  <CAS> (911)
65497-07-6

>  <URL> (911)
https://www.selleckchem.com/products/esculentoside-a.html

$$$$

csChFnd80/01152511372D

 33 35  0  0  0  0  0  0  0  0999 V2000
    7.2745    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6993    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6993    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7396    5.1367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1703    6.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7780    6.2693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9117    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    3.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3543    5.7227    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  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
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
  9 13  1  6  0  0  0
  7 14  1  1  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
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 28  1  0  0  0  0
  9 27  1  1  0  0  0
 12 31  1  0  0  0  0
  3 32  1  1  0  0  0
  2 33  1  1  0  0  0
M  END
>  <Mol_ID> (912)
5513

>  <Formula> (912)
C19H28O12

>  <MolWeight> (912)
448.41842

>  <Cat> (912)
S9244

>  <Name> (912)
8-O-acetyl shanzhiside methyl ester

>  <Synonyms> (912)
Barlerin, ND01

>  <Target> (912)
NF-¦ÊB

>  <Form> (912)
Free Base

>  <CAS> (912)
57420-46-9

>  <URL> (912)
https://www.selleckchem.com/products/8-o-acetyl-shanzhiside-methyl-ester.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (913)
5525

>  <Formula> (913)
C57H92O28

>  <MolWeight> (913)
1225.32358

>  <Cat> (913)
S9304

>  <Name> (913)
Platycodin D

>  <Synonyms> (913)
N/A

>  <Target> (913)
Immunology & Inflammation related

>  <Form> (913)
Free Base

>  <CAS> (913)
58479-68-8

>  <URL> (913)
https://www.selleckchem.com/products/platycodin-d.html

$$$$

csChFnd80/01152511372D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (914)
5526

>  <Formula> (914)
C22H26N2O4

>  <MolWeight> (914)
382.45284

>  <Cat> (914)
S9306

>  <Name> (914)
Corynoxeine

>  <Synonyms> (914)
N/A

>  <Target> (914)
ERK

>  <Form> (914)
Free Base

>  <CAS> (914)
630-94-4

>  <URL> (914)
https://www.selleckchem.com/products/corynoxeine.html

$$$$

csChFnd80/01152511372D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (915)
5556

>  <Formula> (915)
C13H11N3OS

>  <MolWeight> (915)
257.31094

>  <Cat> (915)
S0152

>  <Name> (915)
PKG drug G1

>  <Synonyms> (915)
N/A

>  <Target> (915)
PKG

>  <Form> (915)
Free Base

>  <CAS> (915)
374703-78-3

>  <URL> (915)
https://www.selleckchem.com/products/pkg-drug-g1.html

$$$$

csChFnd80/01152511372D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (916)
5557

>  <Formula> (916)
C16H15FN2O4

>  <MolWeight> (916)
318.2997032

>  <Cat> (916)
S0153

>  <Name> (916)
SJ000291942

>  <Synonyms> (916)
N/A

>  <Target> (916)
TGF-beta/Smad

>  <Form> (916)
Free Base

>  <CAS> (916)
425613-09-8

>  <URL> (916)
https://www.selleckchem.com/products/sj000291942.html

$$$$

csChFnd80/01152511372D

 17 17  0  0  0  0  0  0  0  0999 V2000
   14.5495    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    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
    8.4873    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  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
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (917)
5567

>  <Formula> (917)
C12H21N3O2

>  <MolWeight> (917)
239.31404

>  <Cat> (917)
S0208

>  <Name> (917)
6-OAU

>  <Synonyms> (917)
GTPL5846, 6-n-octylaminouracil

>  <Target> (917)
GPR

>  <Form> (917)
Free Base

>  <CAS> (917)
83797-69-7

>  <URL> (917)
https://www.selleckchem.com/products/gtpl5846.html

$$$$

csChFnd80/01152511372D

 22 25  0  0  0  0  0  0  0  0999 V2000
    8.7886    1.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0918    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058    5.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7339    4.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959    1.2052    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6293    3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604    5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    3.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6188    2.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719    6.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    5.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456    3.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6584    7.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150    3.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3912    6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7489    8.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    8.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 20  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (918)
5580

>  <Formula> (918)
C16H11N3O3

>  <MolWeight> (918)
293.27684

>  <Cat> (918)
S0354

>  <Name> (918)
Alsterpaullone

>  <Synonyms> (918)
Alp, 9-Nitropaullone, NSC 705701

>  <Target> (918)
Apoptosis related,Caspase,CDK,GSK-3

>  <Form> (918)
Free Base

>  <CAS> (918)
237430-03-4

>  <URL> (918)
https://www.selleckchem.com/products/alsterpaullone.html

$$$$

csChFnd80/01152511372D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 Cl  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
    3.6373    4.2000    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
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    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
    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
   12.1243    4.9001    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
   14.5493    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  2  0  0  0  0
  6 19  1  0  0  0  0
  7 14  2  0  0  0  0
  7 24  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 26  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (919)
5584

>  <Formula> (919)
C17H14Cl2N6O

>  <MolWeight> (919)
389.23866

>  <Cat> (919)
S0384

>  <Name> (919)
RO495

>  <Synonyms> (919)
CS-2667

>  <Target> (919)
JAK

>  <Form> (919)
Free Base

>  <CAS> (919)
1258296-60-4

>  <URL> (919)
https://www.selleckchem.com/products/ro495.html

$$$$

csChFnd80/01152511372D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0000    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
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    4.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    6.7266    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
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    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
    6.0621    6.3000    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    9.1000    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
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    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   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 16 20  2  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  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (920)
5586

>  <Formula> (920)
C16H10F2N6O

>  <MolWeight> (920)
340.2870064

>  <Cat> (920)
S0411

>  <Name> (920)
BAM 15

>  <Synonyms> (920)
N/A

>  <Target> (920)
AMPK,Apoptosis related,Mitochondrial Metabolism

>  <Form> (920)
Free Base

>  <CAS> (920)
210302-17-3

>  <URL> (920)
https://www.selleckchem.com/products/bam-15.html

$$$$

csChFnd80/01152511372D

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.0545    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6644    1.5067    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    8.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    3.9923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    5.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    7.8651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    9.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    6.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    2.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    3.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    7.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8595    3.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943    1.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  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
 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
M  END
>  <Mol_ID> (921)
5590

>  <Formula> (921)
C15H12Cl2N4O

>  <MolWeight> (921)
335.18798

>  <Cat> (921)
S0454

>  <Name> (921)
Adjudin

>  <Synonyms> (921)
AF-2364

>  <Target> (921)
Chloride Channel,ERK,NF-¦ÊB

>  <Form> (921)
Free Base

>  <CAS> (921)
252025-52-8

>  <URL> (921)
https://www.selleckchem.com/products/adjudin.html

$$$$

csChFnd80/01152511372D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2195    0.2653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9040    1.5205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324    4.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    5.9451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525    2.3422    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7401    3.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    4.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430    5.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
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  7  8  1  0  0  0  0
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  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
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 10 15  2  0  0  0  0
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 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
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M  END
>  <Mol_ID> (922)
5618

>  <Formula> (922)
C18H13F2NO3

>  <MolWeight> (922)
329.2975264

>  <Cat> (922)
S0881

>  <Name> (922)
Mitochonic acid 5

>  <Synonyms> (922)
MA-5

>  <Target> (922)
ERK,Mitophagy,YAP

>  <Form> (922)
Free Base

>  <CAS> (922)
1354707-41-7

>  <URL> (922)
https://www.selleckchem.com/products/mitochonic-acid-5.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (923)
5630

>  <Formula> (923)
C29H30O13

>  <MolWeight> (923)
586.5407

>  <Cat> (923)
S1273

>  <Name> (923)
Amarogentin

>  <Synonyms> (923)
AG

>  <Target> (923)
Akt,AMPK,Apoptosis related,PI3K,Taste Receptor,TNF-alpha

>  <Form> (923)
Free Base

>  <CAS> (923)
21018-84-8

>  <URL> (923)
https://www.selleckchem.com/products/amarogentin.html

$$$$

csChFnd80/01152511372D

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  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
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  5  8  1  0  0  0  0
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  6 12  2  0  0  0  0
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  8 13  2  0  0  0  0
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M  END
>  <Mol_ID> (924)
5632

>  <Formula> (924)
C13H8O3

>  <MolWeight> (924)
212.20082

>  <Cat> (924)
S1321

>  <Name> (924)
Urolithin B

>  <Synonyms> (924)
N/A

>  <Target> (924)
Akt,AMPK,ERK,I¦ÊB/IKK,JNK,NF-¦ÊB

>  <Form> (924)
Free Base

>  <CAS> (924)
1139-83-9

>  <URL> (924)
https://www.selleckchem.com/products/urolithin-b.html

$$$$

csChFnd80/01152511372D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (925)
5639

>  <Formula> (925)
C21H16F3N3O2

>  <MolWeight> (925)
399.3658496

>  <Cat> (925)
S2962

>  <Name> (925)
NP-G2-044

>  <Synonyms> (925)
N/A

>  <Target> (925)
Fascin

>  <Form> (925)
Free Base

>  <CAS> (925)
1807454-59-6

>  <URL> (925)
https://www.selleckchem.com/products/np-g2-044.html

$$$$

csChFnd80/01152511372D

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 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (926)
5640

>  <Formula> (926)
C13H17Cl2N3O2S

>  <MolWeight> (926)
350.26398

>  <Cat> (926)
S2964

>  <Name> (926)
HA-100 dihydrochloride

>  <Synonyms> (926)
N/A

>  <Target> (926)
MLCK,PKA,PKC,PKG

>  <Form> (926)
Dihydrochloride

>  <CAS> (926)
210297-47-5

>  <URL> (926)
https://www.selleckchem.com/products/ha-100.html

$$$$

csChFnd80/01152511372D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (927)
5650

>  <Formula> (927)
C10H18O

>  <MolWeight> (927)
154.24932

>  <Cat> (927)
S3009

>  <Name> (927)
Menthone

>  <Synonyms> (927)
N/A

>  <Target> (927)
DNA/RNA Synthesis

>  <Form> (927)
Free Base

>  <CAS> (927)
10458-14-7

>  <URL> (927)
https://www.selleckchem.com/products/menthone.html

$$$$

csChFnd80/01152511372D

  6  5  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (928)
5680

>  <Formula> (928)
C3H4O3

>  <MolWeight> (928)
88.06206

>  <Cat> (928)
S3143

>  <Name> (928)
Pyruvic acid

>  <Synonyms> (928)
Acetylformic acid

>  <Target> (928)
ATPase,Casein Kinase,LDH

>  <Form> (928)
Free Base

>  <CAS> (928)
127-17-3

>  <URL> (928)
https://www.selleckchem.com/products/pyruvic-acid.html

$$$$

csChFnd80/01152511372D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.3792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    4.6326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    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
   11.0166    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8041    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0166    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2290    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
 10 11  1  0  0  0  0
  8 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  1  0  0  0  0
 12 17  1  0  0  0  0
  5 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 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
 20 26  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
>  <Mol_ID> (929)
5736

>  <Formula> (929)
C17H20N6O2S

>  <MolWeight> (929)
372.4447

>  <Cat> (929)
S6517

>  <Name> (929)
GNE-493

>  <Synonyms> (929)
N/A

>  <Target> (929)
mTOR,PI3K

>  <Form> (929)
Free Base

>  <CAS> (929)
1033735-94-2

>  <URL> (929)
https://www.selleckchem.com/products/gne-493.html

$$$$

csChFnd80/01152511372D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4248    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.2123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 11 14  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (930)
5740

>  <Formula> (930)
C15H15NO4S

>  <MolWeight> (930)
305.3489

>  <Cat> (930)
S6901

>  <Name> (930)
MSAB

>  <Synonyms> (930)
N/A

>  <Target> (930)
Wnt/beta-catenin

>  <Form> (930)
Free Base

>  <CAS> (930)
173436-66-3

>  <URL> (930)
https://www.selleckchem.com/products/msab.html

$$$$

csChFnd80/01152511372D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.7878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    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
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 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
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (931)
5744

>  <Formula> (931)
C21H19F2NO3

>  <MolWeight> (931)
371.3772664

>  <Cat> (931)
S6920

>  <Name> (931)
SEA0400

>  <Synonyms> (931)
N/A

>  <Target> (931)
Calcium Channel,ERK,NCX,p38 MAPK,ROS,Sodium Channel

>  <Form> (931)
Free Base

>  <CAS> (931)
223104-29-8

>  <URL> (931)
https://www.selleckchem.com/products/sea0400.html

$$$$

csChFnd80/01152511372D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.8999    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    3.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    4.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    3.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542    4.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657    2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9329    4.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540    6.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    6.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    5.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1739    3.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657    0.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5904    3.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7986    2.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7986    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0110    0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2235    0.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2235    2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0110    3.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1365    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  1  0  0  0  0
  8 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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (932)
5751

>  <Formula> (932)
C19H28ClNO3

>  <MolWeight> (932)
353.88352

>  <Cat> (932)
S6950

>  <Name> (932)
PRE-084 hydrochloride

>  <Synonyms> (932)
PRE-084 HCl

>  <Target> (932)
Sigma Receptor

>  <Form> (932)
Hydrochloride

>  <CAS> (932)
75136-54-8

>  <URL> (932)
https://www.selleckchem.com/products/pre-084-hydrochloride.html

$$$$

csChFnd80/01152511372D

 28 29  0  0  0  0  0  0  0  0999 V2000
    8.0573    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6168    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    1.2124    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    5.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    7.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 27  2  0  0  0  0
  4 28  2  0  0  0  0
  5 14  1  0  0  0  0
  5 23  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
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (933)
5755

>  <Formula> (933)
C23H39NO4

>  <MolWeight> (933)
393.56006

>  <Cat> (933)
S6959

>  <Name> (933)
Perhexiline maleate

>  <Synonyms> (933)
N/A

>  <Target> (933)
CPT

>  <Form> (933)
Maleate

>  <CAS> (933)
6724-53-4

>  <URL> (933)
https://www.selleckchem.com/products/perhexiline-maleate.html

$$$$

csChFnd80/01152511372D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0624    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    6.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.7999    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
    6.0624    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.7999    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  5  6  1  0  0  0  0
  4  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 13  1  0  0  0  0
  4 12  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
  3 19  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 26 27  1  0  0  0  0
  3 26  1  0  0  0  0
M  END
>  <Mol_ID> (934)
5756

>  <Formula> (934)
C26H28N6

>  <MolWeight> (934)
424.54072

>  <Cat> (934)
S6962

>  <Name> (934)
TPEN

>  <Synonyms> (934)
TPEDA

>  <Target> (934)
Apoptosis related,NOS

>  <Form> (934)
Free Base

>  <CAS> (934)
16858-02-9

>  <URL> (934)
https://www.selleckchem.com/products/tpen.html

$$$$

csChFnd80/01152511372D

 28 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    5.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    6.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    7.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4106    7.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017    9.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4893    9.8397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    8.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    9.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4510    6.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0736    8.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0332    9.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8193    6.3326    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 10  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 18  2  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 20  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (935)
5757

>  <Formula> (935)
C22H14FN5

>  <MolWeight> (935)
367.3784632

>  <Cat> (935)
S6963

>  <Name> (935)
APTO-253

>  <Synonyms> (935)
LOR-253, LT-253

>  <Target> (935)
Apoptosis related,KLF,Myc,p21

>  <Form> (935)
Free Base

>  <CAS> (935)
916151-99-0

>  <URL> (935)
https://www.selleckchem.com/products/apto-253.html

$$$$

csChFnd80/01152511372D

 21 22  0  0  0  0  0  0  0  0999 V2000
    8.1592    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919    0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9613    0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8981    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654    2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4022    3.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922    4.7414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922    2.7615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4123    4.7414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857    0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (936)
5763

>  <Formula> (936)
C15H17F3N2O

>  <MolWeight> (936)
298.3034896

>  <Cat> (936)
S8950

>  <Name> (936)
MYF-01-37

>  <Synonyms> (936)
N/A

>  <Target> (936)
TEAD

>  <Form> (936)
Free Base

>  <CAS> (936)
2416417-65-5

>  <URL> (936)
https://www.selleckchem.com/products/myf-01-37.html

$$$$

csChFnd80/01152511372D

 44 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.9925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.6925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.7925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.6925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.9925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7617    7.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3990    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0440    1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  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
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 23  1  0  0  0  0
 18 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 18  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  1  0  0  0  0
M  END
>  <Mol_ID> (937)
5780

>  <Formula> (937)
C29H36F3N3O8S

>  <MolWeight> (937)
643.6716496

>  <Cat> (937)
S9698

>  <Name> (937)
Ezatiostat

>  <Synonyms> (937)
TER199, TLK199, Telintra

>  <Target> (937)
Apoptosis related,ERK,JNK,Transferase

>  <Form> (937)
Free Base

>  <CAS> (937)
168682-53-9

>  <URL> (937)
https://www.selleckchem.com/products/ezatiostat.html

$$$$

csChFnd80/01152511372D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.6350    4.2508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6350    2.8279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8463    2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.2513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  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  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 21 19  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 24  1  6  0  0  0
 26 27  1  0  0  0  0
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 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
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 32 33  1  0  0  0  0
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M  END
>  <Mol_ID> (938)
5785

>  <Formula> (938)
C19H32N4O11

>  <MolWeight> (938)
492.47758

>  <Cat> (938)
S9709

>  <Name> (938)
Muramyl dipeptide

>  <Synonyms> (938)
MDP

>  <Target> (938)
RUNX

>  <Form> (938)
Free Base

>  <CAS> (938)
53678-77-6

>  <URL> (938)
https://www.selleckchem.com/products/muramyl-dipeptide.html

$$$$

csChFnd80/01152511372D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 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  9  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (939)
5789

>  <Formula> (939)
C15H18N2O

>  <MolWeight> (939)
242.31622

>  <Cat> (939)
S9719

>  <Name> (939)
CB-103

>  <Synonyms> (939)
N/A

>  <Target> (939)
Notch

>  <Form> (939)
Free Base

>  <CAS> (939)
218457-67-1

>  <URL> (939)
https://www.selleckchem.com/products/cb-103.html

$$$$

csChFnd80/01152511372D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
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 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
  7 23  2  0  0  0  0
 14 24  2  0  0  0  0
 13 25  3  0  0  0  0
M  END
>  <Mol_ID> (940)
5791

>  <Formula> (940)
C17H8Cl3N3O2

>  <MolWeight> (940)
392.62332

>  <Cat> (940)
S9743

>  <Name> (940)
Ciliobrevin D

>  <Synonyms> (940)
N/A

>  <Target> (940)
Hedgehog/Smoothened

>  <Form> (940)
Free Base

>  <CAS> (940)
1370554-01-0

>  <URL> (940)
https://www.selleckchem.com/products/ciliobrevin-d.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (941)
5798

>  <Formula> (941)
C20H12O7

>  <MolWeight> (941)
364.30508

>  <Cat> (941)
S5978

>  <Name> (941)
Gallein

>  <Synonyms> (941)
Pyrogallol phthalein

>  <Target> (941)
Dyes,PI3K

>  <Form> (941)
Free Base

>  <CAS> (941)
2103-64-2

>  <URL> (941)
http://www.selleckchem.com/products/gallein.html

$$$$

csChFnd80/01152511372D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
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M  END
>  <Mol_ID> (942)
5801

>  <Formula> (942)
C14H10Cl4N2O

>  <MolWeight> (942)
364.054

>  <Cat> (942)
S3375

>  <Name> (942)
Mitochondrial Fusion Promoter M1

>  <Synonyms> (942)
N/A

>  <Target> (942)
Mitochondrial Metabolism

>  <Form> (942)
Free Base

>  <CAS> (942)
219315-22-7

>  <URL> (942)
http://www.selleckchem.com/products/mitochondrial-fusion-promoter-m1.html

$$$$

csChFnd80/01152511372D

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 12  7  2  0  0  0  0
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M  END
>  <Mol_ID> (943)
5808

>  <Formula> (943)
C29H29N7O3S

>  <MolWeight> (943)
555.65066

>  <Cat> (943)
S8948

>  <Name> (943)
SRX3207

>  <Synonyms> (943)
N/A

>  <Target> (943)
Epigenetic Reader Domain,PI3K,Syk

>  <Form> (943)
Free Base

>  <CAS> (943)
2254693-15-5

>  <URL> (943)
http://www.selleckchem.com/products/srx3207.html

$$$$

csChFnd80/01152511372D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (944)
5819

>  <Formula> (944)
C13H10N2O3S

>  <MolWeight> (944)
274.2951

>  <Cat> (944)
S4419

>  <Name> (944)
Ensulizole

>  <Synonyms> (944)
PBSA

>  <Target> (944)
ROS

>  <Form> (944)
Free Base

>  <CAS> (944)
27503-81-7

>  <URL> (944)
http://www.selleckchem.com/products/ensulizole.html

$$$$

csChFnd80/01152511372D

 43 48  0  0  0  0  0  0  0  0999 V2000
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  6 41  2  0  0  0  0
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  7 42  1  0  0  0  0
  5 23  1  0  0  0  0
M  END
>  <Mol_ID> (945)
5842

>  <Formula> (945)
C34H43N3O3

>  <MolWeight> (945)
541.72352

>  <Cat> (945)
S9723

>  <Name> (945)
CDDO-Im

>  <Synonyms> (945)
CDDO-Imidazolide, RTA-403, TP-235

>  <Target> (945)
Nrf2,PPAR

>  <Form> (945)
Free Base

>  <CAS> (945)
443104-02-7

>  <URL> (945)
http://www.selleckchem.com/products/cddo-im.html

$$$$

csChFnd80/01152511372D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6374    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2126    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8500    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2748    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (946)
5845

>  <Formula> (946)
C7H15NO3

>  <MolWeight> (946)
161.1989

>  <Cat> (946)
S5937

>  <Name> (946)
DL-Carnitine

>  <Synonyms> (946)
(¡À)-Carnitin

>  <Target> (946)
Others

>  <Form> (946)
Free Base

>  <CAS> (946)
461-06-3, 406-76-8

>  <URL> (946)
http://www.selleckchem.com/products/dl-carnitine.html

$$$$

csChFnd80/01152511372D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4382    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255    2.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    2.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    4.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    2.7920    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209    2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    4.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5428    2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760    4.8161    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5428    4.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9151    2.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9854    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760    6.2158    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
  7 11  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
 12 14  1  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
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (947)
5899

>  <Formula> (947)
C16H22O3

>  <MolWeight> (947)
262.34408

>  <Cat> (947)
S4572

>  <Name> (947)
Homosalate

>  <Synonyms> (947)
HMS, Homomenthyl salicylate

>  <Target> (947)
Akt,PI3K

>  <Form> (947)
Free Base

>  <CAS> (947)
118-56-9

>  <URL> (947)
http://www.selleckchem.com/products/homosalate.html

$$$$

csChFnd80/01152511372D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.4444    6.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8648    6.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4207    5.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8427    3.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    4.3374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5501    2.9374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3378    2.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1252    2.9374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8748    4.7639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8748    2.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6918    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    2.2278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3602    0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252    4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087    5.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    3.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2868    5.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6987    5.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8327    6.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377    3.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6977    1.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  2 17  2  0  0  0  0
  3 21  2  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  1  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  1  0  0  0
 10 31  1  6  0  0  0
  8 32  1  6  0  0  0
M  END
>  <Mol_ID> (948)
5911

>  <Formula> (948)
C23H28O6

>  <MolWeight> (948)
400.46482

>  <Cat> (948)
S5489

>  <Name> (948)
Prednisone acetate

>  <Synonyms> (948)
Betapar, Cortan, Deltasone, Fernisone, Meticorten, Prednisone 21-acetate

>  <Target> (948)
Glucocorticoid Receptor

>  <Form> (948)
Free Base

>  <CAS> (948)
125-10-0

>  <URL> (948)
http://www.selleckchem.com/products/prednisone-acetate.html

$$$$

csChFnd80/01152511372D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2126    4.1957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    4.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    4.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    4.1982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1011    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8011    0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5011    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    4.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1003    0.0000 C   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    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4 17  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (949)
5914

>  <Formula> (949)
C16H13Cl2N3O2

>  <MolWeight> (949)
350.19932

>  <Cat> (949)
S0374

>  <Name> (949)
GDC046

>  <Synonyms> (949)
N/A

>  <Target> (949)
JAK

>  <Form> (949)
Free Base

>  <CAS> (949)
1258292-64-6

>  <URL> (949)
http://www.selleckchem.com/products/gdc046.html

$$$$

csChFnd80/01152511372D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (950)
5915

>  <Formula> (950)
C19H18FN3O2

>  <MolWeight> (950)
339.3635232

>  <Cat> (950)
S0995

>  <Name> (950)
BioE-1115

>  <Synonyms> (950)
N/A

>  <Target> (950)
Casein Kinase,Serine/threonin kinase

>  <Form> (950)
Free Base

>  <CAS> (950)
1268863-35-9

>  <URL> (950)
http://www.selleckchem.com/products/bioe-1115.html

$$$$

csChFnd80/01152511372D

 50 53  0  0  0  0  0  0  0  0999 V2000
    6.2366    2.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    3.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    7.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3044    2.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8073    4.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4695    6.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9067    1.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1482    5.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2252   11.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774    5.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774   11.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424    8.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9276    4.7538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5538    4.4841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8481    3.6989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3916    5.2648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2218    3.9687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4867    6.6616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0226    6.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3839    3.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3245    7.4423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0179    4.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    4.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6411    3.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    8.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8032    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768    9.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8512    0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9024    5.5615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2252    7.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5181    5.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4377    7.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0128    7.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2609    5.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   10.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4377    9.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0128    9.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2252    9.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685   10.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    7.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    9.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    9.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6501    9.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    7.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734    9.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234   11.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  1  0  0  0
  1 28  1  0  0  0  0
 15  2  1  6  0  0  0
 19  3  1  6  0  0  0
 21  4  1  6  0  0  0
  4 31  1  0  0  0  0
  5 29  1  0  0  0  0
  5 32  1  0  0  0  0
  6 32  1  0  0  0  0
  6 36  1  0  0  0  0
  7 28  2  0  0  0  0
  8 35  2  0  0  0  0
  9 42  1  0  0  0  0
 10 44  2  0  0  0  0
 11 45  2  0  0  0  0
 12 49  2  0  0  0  0
 13 46  1  0  0  0  0
 13 49  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  1  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 23  1  6  0  0  0
 18 21  1  0  0  0  0
 18 24  1  6  0  0  0
 19 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  1  0  0  0
 22 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 33  1  0  0  0  0
 30 39  1  0  0  0  0
 32 35  1  0  0  0  0
 32 38  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 42  2  0  0  0  0
 40 47  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  0  0  0  0
 44 48  1  0  0  0  0
 45 46  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
>  <Mol_ID> (951)
5929

>  <Formula> (951)
C37H45NO12

>  <MolWeight> (951)
695.7527

>  <Cat> (951)
S4425

>  <Name> (951)
Rifamycin S

>  <Synonyms> (951)
N/A

>  <Target> (951)
Antibiotics,Bacterial,ROS

>  <Form> (951)
Free Base

>  <CAS> (951)
13553-79-2

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

$$$$

csChFnd80/01152511372D

 43 48  0  0  0  0  0  0  0  0999 V2000
   10.3147    3.6039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4234    9.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0131    2.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6163    4.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053   14.3853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859    7.0573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    8.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570    7.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096    5.2573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8363    3.4611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5835    5.7656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    1.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144   12.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546   12.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   13.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950   13.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   14.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776   11.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   10.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    9.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930    8.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   12.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   15.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299    9.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    8.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6587    8.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    9.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152    6.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2969    7.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0487    9.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6761    7.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0898   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7177    8.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9050    2.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1050    2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6056    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5243    4.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995    1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 37  1  0  0  0  0
  1 41  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 23  1  0  0  0  0
  6 21  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  2  0  0  0  0
  9 29  2  0  0  0  0
  9 33  1  0  0  0  0
 10 33  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 30  1  0  0  0  0
 11 33  2  0  0  0  0
 12 37  2  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 28  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
>  <Mol_ID> (952)
5954

>  <Formula> (952)
C31H40N8O3S

>  <MolWeight> (952)
604.7661

>  <Cat> (952)
S8917

>  <Name> (952)
ME-401

>  <Synonyms> (952)
P110¦Ä-IN-1, PWT-143

>  <Target> (952)
PI3K

>  <Form> (952)
Free Base

>  <CAS> (952)
1595129-71-7

>  <URL> (952)
http://www.selleckchem.com/products/me-401.html

$$$$

csChFnd80/01152511372D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    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
    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
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (953)
5981

>  <Formula> (953)
C4H11N5

>  <MolWeight> (953)
129.16364

>  <Cat> (953)
S5958

>  <Name> (953)
Metformin

>  <Synonyms> (953)
1,1-Dimethylbiguanide

>  <Target> (953)
AMPK,Apoptosis related,JNK,Mitophagy,p38 MAPK

>  <Form> (953)
Free Base

>  <CAS> (953)
657-24-9

>  <URL> (953)
http://www.selleckchem.com/products/metformin.html

$$$$

csChFnd80/01152511372D

 23 24  0  0  0  0  0  0  0  0999 V2000
    9.6962    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    2.8110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    1.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515    4.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    5.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    5.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9193    2.0931    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6998    4.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    3.5103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.7972    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0701    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    2.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  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
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 15 23  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (954)
5985

>  <Formula> (954)
C13H9ClN2O6S

>  <MolWeight> (954)
356.73836

>  <Cat> (954)
S2968

>  <Name> (954)
CTPI-2

>  <Synonyms> (954)
N/A

>  <Target> (954)
Mitochondrial Metabolism

>  <Form> (954)
Free Base

>  <CAS> (954)
68003-38-3

>  <URL> (954)
http://www.selleckchem.com/products/ctpi-2.html

$$$$

csChFnd80/01152511372D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.1435    6.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    0.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2036    4.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9857    6.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3540    4.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2776    2.0977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    2.7975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5622    4.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9299    4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7793    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1435    4.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233    2.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7131    4.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7049    2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9857    4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5 26  1  0  0  0  0
  6 26  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 19  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
 11 15  1  0  0  0  0
 12 24  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 26  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (955)
5996

>  <Formula> (955)
C17H15N3O6

>  <MolWeight> (955)
357.3175

>  <Cat> (955)
S4842

>  <Name> (955)
Balsalazide

>  <Synonyms> (955)
Colazal, Giazo

>  <Target> (955)
Immunology & Inflammation related,Interleukins,STAT

>  <Form> (955)
Free Base

>  <CAS> (955)
80573-04-2

>  <URL> (955)
http://www.selleckchem.com/products/balsalazide.html

$$$$

csChFnd80/01152511372D

 31 33  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    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
    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 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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 29  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (956)
6005

>  <Formula> (956)
C27H31NO3

>  <MolWeight> (956)
417.53994

>  <Cat> (956)
S3449

>  <Name> (956)
GSK5182

>  <Synonyms> (956)
N/A

>  <Target> (956)
Estrogen/progestogen Receptor

>  <Form> (956)
Free Base

>  <CAS> (956)
877387-37-6

>  <URL> (956)
http://www.selleckchem.com/products/gsk5182.html

$$$$

csChFnd80/01152511372D

 19 22  0  0  0  0  0  0  0  0999 V2000
    3.7497    2.5266    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3490    3.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3211    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5336    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5336    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.8001    0.0000 C   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    2.1000    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 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  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
 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> (957)
6007

>  <Formula> (957)
C14H13N3OS

>  <MolWeight> (957)
271.33752

>  <Cat> (957)
S0981

>  <Name> (957)
BD750

>  <Synonyms> (957)
N/A

>  <Target> (957)
JAK,STAT

>  <Form> (957)
Free Base

>  <CAS> (957)
892686-59-8

>  <URL> (957)
http://www.selleckchem.com/products/bd750.html

$$$$

csChFnd80/01152511372D

 40 42  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.6373    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    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
    2.9373    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    6.0623    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  2  0  0  0  0
 33 34  2  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (958)
6036

>  <Formula> (958)
C36H42BrO2P

>  <MolWeight> (958)
617.595241

>  <Cat> (958)
S9729

>  <Name> (958)
Visomitin (SKQ1)

>  <Synonyms> (958)
N/A

>  <Target> (958)
Others

>  <Form> (958)
Free Base

>  <CAS> (958)
934826-68-3

>  <URL> (958)
http://www.selleckchem.com/products/visomitin-skq1.html

$$$$

csChFnd80/01152511372D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.6488    0.1977    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.1395    4.0953    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
   13.4730    6.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311    6.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2492    5.9428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5845    3.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0673    6.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2221    4.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8032    4.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8245    5.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0048    3.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889    7.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9871    7.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6781    3.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 16 17  1  0  0  0  0
 18 21  2  0  0  0  0
 18 24  1  0  0  0  0
 19 22  2  0  0  0  0
 19 25  1  0  0  0  0
 20 23  2  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  2  0  0  0  0
 26 32  2  0  0  0  0
 27 33  2  0  0  0  0
 28 34  2  0  0  0  0
 29 35  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  CHG  1   1  -1
M  CHG  1   2   1
M  RAD  1   3   1
M  END
>  <Mol_ID> (959)
6037

>  <Formula> (959)
C29H35ClN2O2P **

>  <MolWeight> (959)
510.027161

>  <Cat> (959)
S9733

>  <Name> (959)
Mito-TEMPO

>  <Synonyms> (959)
N/A

>  <Target> (959)
RIP kinase

>  <Form> (959)
Free Base

>  <CAS> (959)
1334850-99-5

>  <URL> (959)
http://www.selleckchem.com/products/mito-tempo.html

$$$$

csChFnd80/01152511372D

 26 30  0  0  0  0  0  0  0  0999 V2000
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   12.1597    1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4298    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3639    2.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
>  <Mol_ID> (960)
6038

>  <Formula> (960)
C20H24N4OS

>  <MolWeight> (960)
368.49576

>  <Cat> (960)
S9735

>  <Name> (960)
MGH-CP1

>  <Synonyms> (960)
N/A

>  <Target> (960)
TEAD

>  <Form> (960)
Free Base

>  <CAS> (960)
896657-58-2

>  <URL> (960)
http://www.selleckchem.com/products/mgh-cp1.html

$$$$

csChFnd80/01152511372D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.4186    5.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720    3.9869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1282    3.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282    1.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    2.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4165    2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7131    3.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891    4.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905    5.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066    1.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597    3.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    6.9769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3916    4.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    4.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
 13 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13  3  1  0  0  0  0
 12  4  1  0  0  0  0
  2 15  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
  6 17  1  0  0  0  0
 13 18  1  0  0  0  0
  2 19  1  1  0  0  0
M  END
>  <Mol_ID> (961)
6049

>  <Formula> (961)
C15H16O3

>  <MolWeight> (961)
244.28574

>  <Cat> (961)
E0011

>  <Name> (961)
Linderalactone

>  <Synonyms> (961)
N/A

>  <Target> (961)
Bcl-2,JAK,STAT

>  <Form> (961)
Free Base

>  <CAS> (961)
728-61-0

>  <URL> (961)
http://www.selleckchem.com/products/linderalactone.html

$$$$

csChFnd80/01152511372D

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.2123    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.3123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9784    4.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1704    7.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.0123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.3123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  6  0  0  0
 17 25  1  0  0  0  0
 25 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
  3 32  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  1  0  0  0
  1 34  2  0  0  0  0
 31 35  1  6  0  0  0
M  END
>  <Mol_ID> (962)
6053

>  <Formula> (962)
C30H48O

>  <MolWeight> (962)
424.70152

>  <Cat> (962)
E0020

>  <Name> (962)
Lupenone

>  <Synonyms> (962)
Lup-20(29)-en-3-one, lupeone

>  <Target> (962)
Akt,Apoptosis related,Immunology & Inflammation related,PI3K

>  <Form> (962)
Free Base

>  <CAS> (962)
1617-70-5

>  <URL> (962)
http://www.selleckchem.com/products/lupenone.html

$$$$

csChFnd80/01152511372D

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   11.4013    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5516    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    6.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013    3.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6013    3.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0013    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2141   11.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7610   10.3894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1595   14.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   13.0306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0349   11.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   13.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9765    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7640    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7640    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5516    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7640    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5013    4.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9013    4.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7640    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9013    6.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6013    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5516    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3392    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6013    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
 28  1  1  6  0  0  0
  2 28  1  0  0  0  0
  2 42  1  0  0  0  0
 32  3  1  1  0  0  0
 43  3  1  1  0  0  0
 39  4  1  1  0  0  0
  5 43  1  0  0  0  0
  5 47  1  0  0  0  0
 45  6  1  6  0  0  0
 50  6  1  6  0  0  0
 46  7  1  1  0  0  0
 51  7  1  1  0  0  0
 48  8  1  1  0  0  0
  9 50  1  0  0  0  0
  9 55  1  0  0  0  0
 10 51  1  0  0  0  0
 10 58  1  0  0  0  0
 52 11  1  1  0  0  0
 53 12  1  1  0  0  0
 54 13  1  6  0  0  0
 56 14  1  6  0  0  0
 57 15  1  1  0  0  0
 59 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 17 29  1  1  0  0  0
 18 20  1  0  0  0  0
 18 23  1  1  0  0  0
 19 21  1  0  0  0  0
 19 25  1  1  0  0  0
 20 22  1  0  0  0  0
 20 30  1  6  0  0  0
 21 23  1  0  0  0  0
 22 26  1  1  0  0  0
 22 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 33  1  6  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 36  1  1  0  0  0
 28 35  1  0  0  0  0
 30 34  1  0  0  0  0
 31 34  2  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 40  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 48  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  1  0  0  0
 50 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 56  1  0  0  0  0
 55 60  1  1  0  0  0
 57 59  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
>  <Mol_ID> (963)
6054

>  <Formula> (963)
C44H70O16

>  <MolWeight> (963)
855.017

>  <Cat> (963)
E0022

>  <Name> (963)
Ophiopogonin D

>  <Synonyms> (963)
OJV-VI, Deacetylophiopogonin C

>  <Target> (963)
AMPK,Immunology & Inflammation related,NF-¦ÊB

>  <Form> (963)
Free Base

>  <CAS> (963)
945619-74-9

>  <URL> (963)
http://www.selleckchem.com/products/ophiopogonin-d.html

$$$$

csChFnd80/01152511372D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6392    2.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (964)
6056

>  <Formula> (964)
C7H9NO

>  <MolWeight> (964)
123.15246

>  <Cat> (964)
E0025

>  <Name> (964)
2-Hydroxybenzylamine

>  <Synonyms> (964)
2-(Aminomethyl)phenol, 2-HOBA,  NSC 127870

>  <Target> (964)
Immunology & Inflammation related

>  <Form> (964)
Free Base

>  <CAS> (964)
932-30-9

>  <URL> (964)
http://www.selleckchem.com/products/2-hydroxybenzylamine.html

$$$$

csChFnd80/01152511372D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    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    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  1  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8185    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.6327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2510    5.9642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6205    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0531    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4225    7.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 20  1  6  0  0  0
 12 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 29  1  0  0  0  0
 25 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
  1 28  2  0  0  0  0
M  END
>  <Mol_ID> (965)
6060

>  <Formula> (965)
C27H45NO

>  <MolWeight> (965)
399.6523

>  <Cat> (965)
E0032

>  <Name> (965)
Olesoxime (TRO 19622)

>  <Synonyms> (965)
N/A

>  <Target> (965)
Mitochondrial Metabolism

>  <Form> (965)
Free Base

>  <CAS> (965)
22033-87-0

>  <URL> (965)
http://www.selleckchem.com/products/olesoxime-tro-19622.html

$$$$

csChFnd80/01152511372D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.2598   17.9594    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8598   17.9594    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2195    7.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    0.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9449    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0071    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    6.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 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> (966)
6061

>  <Formula> (966)
C22H28Cl2N4O

>  <MolWeight> (966)
435.38992

>  <Cat> (966)
E0035

>  <Name> (966)
CP-31398 Dihydrochloride

>  <Synonyms> (966)
N/A

>  <Target> (966)
p53

>  <Form> (966)
Dihydrochloride

>  <CAS> (966)
1217195-61-3

>  <URL> (966)
http://www.selleckchem.com/products/cp-31398-dihydrochloride.html

$$$$

csChFnd80/01152511372D

 29 33  0  0  0  0  0  0  0  0999 V2000
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   10.0301    7.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 28  1  0  0  0  0
 22 29  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> (967)
6074

>  <Formula> (967)
C24H15F2N3

>  <MolWeight> (967)
383.3928064

>  <Cat> (967)
S0350

>  <Name> (967)
CK1-IN-1

>  <Synonyms> (967)
PUN51207, Compound 1C

>  <Target> (967)
Casein Kinase

>  <Form> (967)
Free Base

>  <CAS> (967)
1784751-20-7

>  <URL> (967)
http://www.selleckchem.com/products/ck1-in-1.html

$$$$

csChFnd80/01152511372D

 25 29  0  0  0  0  0  0  0  0999 V2000
    1.9637    4.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6534    6.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9662    1.6354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885    6.1228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    3.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    4.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480    3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9721    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7911    2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    4.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    5.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    2.0712    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
    8.5459    5.1688    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
   10.1840    2.8978    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
    9.9388    5.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7578    4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (968)
6078

>  <Formula> (968)
C20H13N3O2

>  <MolWeight> (968)
327.33612

>  <Cat> (968)
S0754

>  <Name> (968)
Bisindolylmaleimide IV

>  <Synonyms> (968)
Arcyriarubin A, BIM IV, Compound 5/1a

>  <Target> (968)
CMV,PKA,PKC

>  <Form> (968)
Free Base

>  <CAS> (968)
119139-23-0

>  <URL> (968)
http://www.selleckchem.com/products/bisindolylmaleimide-iv.html

$$$$

csChFnd80/01152511372D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.7497    3.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    7.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1669    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    5.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  3  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  CFW  10 B_NG_STER 3
M  END
>  <Mol_ID> (969)
6080

>  <Formula> (969)
C15H10O4

>  <MolWeight> (969)
254.2375

>  <Cat> (969)
S0817

>  <Name> (969)
SKI-V

>  <Synonyms> (969)
N/A

>  <Target> (969)
Apoptosis related,PI3K,S1P Receptor,SPHK

>  <Form> (969)
Free Base

>  <CAS> (969)
24418-86-8

>  <URL> (969)
http://www.selleckchem.com/products/ski-v.html

$$$$

csChFnd80/01152511372D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    3.1754    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    1.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    4.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    1.8166    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
    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 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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    2.1077    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
    9.4904    3.0290    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 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  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 10  2  0  0  0  0
  9 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (970)
6094

>  <Formula> (970)
C11H9BrN2O3S

>  <MolWeight> (970)
329.16976

>  <Cat> (970)
S3384

>  <Name> (970)
(E/Z)-IT-603

>  <Synonyms> (970)
N/A

>  <Target> (970)
NF-¦ÊB

>  <Form> (970)
Free Base

>  <CAS> (970)
292168-90-2

>  <URL> (970)
http://www.selleckchem.com/products/it-603.html

$$$$

csChFnd80/01152511372D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    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
    2.4248    4.2000    0.0000 N   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
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261    7.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261   10.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    8.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    9.8291    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
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3 21  2  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5 18  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  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 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 16 17  2  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (971)
6097

>  <Formula> (971)
C17H14N2O2S

>  <MolWeight> (971)
310.37026

>  <Cat> (971)
S3541

>  <Name> (971)
I3MT-3

>  <Synonyms> (971)
HMPSNE

>  <Target> (971)
3-MST

>  <Form> (971)
Free Base

>  <CAS> (971)
459420-09-8

>  <URL> (971)
http://www.selleckchem.com/products/i3mt-3.html

$$$$

csChFnd80/01152511372D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.4200    7.4873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    6.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    8.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7449    6.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7489    2.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    6.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573    5.3947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3262    2.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9038    2.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1104    4.7038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9530    4.7096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7489    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4517    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5354    4.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6950    3.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1133    3.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6927    4.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3225    5.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7449    5.4071    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 21  1  0  0  0  0
  4 31  2  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  8 27  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 27  2  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 30  2  0  0  0  0
 22 31  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (972)
6100

>  <Formula> (972)
C20H27N7O3S

>  <MolWeight> (972)
445.53848

>  <Cat> (972)
S3566

>  <Name> (972)
Cerdulatinib (PRT062070)

>  <Synonyms> (972)
PRT2070

>  <Target> (972)
JAK,Syk

>  <Form> (972)
Free Base

>  <CAS> (972)
1198300-79-6

>  <URL> (972)
http://www.selleckchem.com/products/cerdulatinib.html

$$$$

csChFnd80/01152511372D

 30 31  0  0  0  0  0  0  0  0999 V2000
   19.3964    4.9622    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   16.9886    7.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1962    4.9470    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9860    2.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1420    4.2431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5644    4.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7772    6.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7180    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3558    6.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5652    7.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 25  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  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
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 22  2  0  0  0  0
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 20 22  1  0  0  0  0
 20 25  2  0  0  0  0
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 21 26  2  0  0  0  0
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 24 27  2  0  0  0  0
 25 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (973)
6102

>  <Formula> (973)
C20H17N6NaO3

>  <MolWeight> (973)
412.37715

>  <Cat> (973)
S4451

>  <Name> (973)
NSC45586

>  <Synonyms> (973)
N/A

>  <Target> (973)
phosphatase

>  <Form> (973)
Free Base

>  <CAS> (973)
6300-44-3

>  <URL> (973)
http://www.selleckchem.com/products/nsc45586.html

$$$$

csChFnd80/01152511372D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    5.8997    4.5473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.8367    2.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2309    3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5214    4.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7467    5.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    4.5069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1668    5.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4138    8.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  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
  5  7  1  1  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
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  7 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 12 17  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
  4 27  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
  3 31  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
>  <Mol_ID> (974)
6104

>  <Formula> (974)
C22H23N5O8

>  <MolWeight> (974)
485.44672

>  <Cat> (974)
S4460

>  <Name> (974)
IMM-H007

>  <Synonyms> (974)
N/A

>  <Target> (974)
AMPK,JNK,NF-¦ÊB

>  <Form> (974)
Free Base

>  <CAS> (974)
1221412-23-2

>  <URL> (974)
http://www.selleckchem.com/products/imm-h007.html

$$$$

csChFnd80/01152511372D

 15 15  0  0  0  0  0  0  0  0999 V2000
    9.7014    2.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2765    2.7986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6386    2.1007    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
    4.8514    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (975)
6107

>  <Formula> (975)
C13H18O2

>  <MolWeight> (975)
206.28082

>  <Cat> (975)
S5899

>  <Name> (975)
(R)-(-)-Ibuprofen

>  <Synonyms> (975)
(R)-Ibuprofen

>  <Target> (975)
NF-¦ÊB

>  <Form> (975)
Free Base

>  <CAS> (975)
51146-57-7

>  <URL> (975)
http://www.selleckchem.com/products/-r-ibuprofen.html

$$$$

csChFnd80/01152511372D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.4000   12.0673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    4.2484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    4.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9269    4.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2269    8.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2593    0.7193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5269    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3145    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9909    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    0.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    0.0000    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
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3 15  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 13  1  0  0  0  0
  8 22  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
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 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (976)
6115

>  <Formula> (976)
C16H23Cl2N3O2S

>  <MolWeight> (976)
392.34372

>  <Cat> (976)
S6214

>  <Name> (976)
H-1152 dihydrochloride

>  <Synonyms> (976)
H-1152 2HCl

>  <Target> (976)
Aurora Kinase,CaMK,PKA,PKC,PKG,ROCK

>  <Form> (976)
Dihydrochloride

>  <CAS> (976)
871543-07-6

>  <URL> (976)
http://www.selleckchem.com/products/h-1152-dihydrochloride.html

$$$$

csChFnd80/01152511372D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.4564    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    1.3951    2.7346    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1951    2.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913    3.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    3.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    1.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940    1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864    3.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6941    1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6864    3.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3902    2.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  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  8  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (977)
6118

>  <Formula> (977)
C12H12IN

>  <MolWeight> (977)
297.13485

>  <Cat> (977)
S6301

>  <Name> (977)
MPP+ iodide

>  <Synonyms> (977)
N-Methyl-4-Phenylpyridinium Iodide

>  <Target> (977)
Autophagy,Dopamine Receptor,Serotonin Transporter

>  <Form> (977)
Iodide

>  <CAS> (977)
36913-39-0

>  <URL> (977)
http://www.selleckchem.com/products/mpp-iodide.html

$$$$

csChFnd80/01152511372D

 42 43  0  0  0  0  0  0  0  0999 V2000
    5.6602    6.1123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209    6.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0111    6.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879    4.7018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5429    5.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19  2  2  0  0  0  0
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 16  5  1  0  0  0  0
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 22  8  2  0  0  0  0
 10  9  1  0  0  0  0
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 15 10  1  0  0  0  0
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 41 38  2  0  0  0  0
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M  END
>  <Mol_ID> (978)
6122

>  <Formula> (978)
C27H40N8O7

>  <MolWeight> (978)
588.6559

>  <Cat> (978)
S6387

>  <Name> (978)
Cilengitide

>  <Synonyms> (978)
EMD 121974, EMD-12192, EMD-85189, NSC-?707544

>  <Target> (978)
Integrin

>  <Form> (978)
Free Base

>  <CAS> (978)
188968-51-6

>  <URL> (978)
http://www.selleckchem.com/products/cilengitide.html

$$$$

csChFnd80/01152511372D

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 11  2  1  1  0  0  0
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  3 14  1  0  0  0  0
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  4 18  1  0  0  0  0
  5  6  1  6  0  0  0
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  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
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M  END
>  <Mol_ID> (979)
6124

>  <Formula> (979)
C14H21N3O

>  <MolWeight> (979)
247.33604

>  <Cat> (979)
S6390

>  <Name> (979)
Y-27632

>  <Synonyms> (979)
N/A

>  <Target> (979)
ROCK

>  <Form> (979)
Free Base

>  <CAS> (979)
146986-50-7

>  <URL> (979)
https://www.selleckchem.com/products/y-27632-rock.html

$$$$

csChFnd80/01152511372D

 33 35  0  0  0  0  0  0  0  0999 V2000
   11.0331    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8811    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 22 12  1  0  0  0  0
 29 30  1  6  0  0  0
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 24 23  1  0  0  0  0
 13 16  2  0  0  0  0
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 18 33  1  0  0  0  0
 26 17  1  0  0  0  0
  7 16  1  0  0  0  0
 25 23  1  0  0  0  0
  9 11  1  0  0  0  0
 10 29  1  0  0  0  0
 24  4  1  0  0  0  0
 29 15  1  0  0  0  0
  6 16  1  0  0  0  0
 32  3  2  0  0  0  0
 28 33  1  0  0  0  0
 26 30  1  0  0  0  0
 24 27  2  0  0  0  0
  9 25  1  6  0  0  0
  7 12  1  0  0  0  0
  9 31  1  0  0  0  0
 10  2  1  0  0  0  0
 21 31  1  0  0  0  0
 13  3  1  0  0  0  0
  8 27  1  0  0  0  0
 17  8  2  0  0  0  0
 17  1  1  0  0  0  0
 20 31  2  0  0  0  0
  1  4  2  0  0  0  0
 10  5  1  0  0  0  0
  5  3  1  0  0  0  0
 14 23  2  0  0  0  0
M  END
>  <Mol_ID> (980)
6132

>  <Formula> (980)
C20H25N7O6

>  <MolWeight> (980)
459.4558

>  <Cat> (980)
S6909

>  <Name> (980)
Levomefolic acid

>  <Synonyms> (980)
5-MTHF, LMSR, Metafolin, Nutrifolin

>  <Target> (980)
DNA/RNA Synthesis

>  <Form> (980)
Free Base

>  <CAS> (980)
31690-09-2

>  <URL> (980)
http://www.selleckchem.com/products/levomefolic-acid.html

$$$$

csChFnd80/01152511372D

 29 32  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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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
  7 13  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
 13 17  2  0  0  0  0
 12 14  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 10 20  1  0  0  0  0
 11 18  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 24 27  1  1  0  0  0
 19 23  1  0  0  0  0
  6 16  1  0  0  0  0
  2  6  1  1  0  0  0
M  END
>  <Mol_ID> (981)
6150

>  <Formula> (981)
C18H19F2N5O4

>  <MolWeight> (981)
407.3713664

>  <Cat> (981)
S8668

>  <Name> (981)
Inavolisib (GDC-0077)

>  <Synonyms> (981)
RG6114, RO-7113755

>  <Target> (981)
PI3K

>  <Form> (981)
Free Base

>  <CAS> (981)
2060571-02-8

>  <URL> (981)
http://www.selleckchem.com/products/gdc-0077.html

$$$$

csChFnd80/01152511372D

 24 27  0  0  0  0  0  0  0  0999 V2000
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   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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6153

>  <Formula> (982)
C20H22N4

>  <MolWeight> (982)
318.41548

>  <Cat> (982)
S9828

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WAY-262611

>  <Synonyms> (982)
BML-WN110

>  <Target> (982)
Wnt/beta-catenin

>  <Form> (982)
Free Base

>  <CAS> (982)
1123231-07-1

>  <URL> (982)
http://www.selleckchem.com/products/way-262611.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (983)
6158

>  <Formula> (983)
C23H27N3O2

>  <MolWeight> (983)
377.47938

>  <Cat> (983)
S9842

>  <Name> (983)
MCU-i4

>  <Synonyms> (983)
N/A

>  <Target> (983)
Calcium Channel

>  <Form> (983)
Free Base

>  <CAS> (983)
371924-24-2

>  <URL> (983)
http://www.selleckchem.com/products/mcu-i4.html

$$$$

csChFnd80/01152511372D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (984)
6182

>  <Formula> (984)
C20H12F3N3

>  <MolWeight> (984)
351.3245896

>  <Cat> (984)
S0186

>  <Name> (984)
TA-01

>  <Synonyms> (984)
N/A

>  <Target> (984)
Casein Kinase,p38 MAPK

>  <Form> (984)
Free Base

>  <CAS> (984)
1784751-18-3

>  <URL> (984)
http://www.selleckchem.com/products/ta-01.html

$$$$

csChFnd80/01152511372D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (985)
6228

>  <Formula> (985)
C25H29N7O2

>  <MolWeight> (985)
459.54346

>  <Cat> (985)
S0726

>  <Name> (985)
XMD8-85 (ERK5-IN-1)

>  <Synonyms> (985)
N/A

>  <Target> (985)
ERK,LRRK2

>  <Form> (985)
Free Base

>  <CAS> (985)
1234479-76-5

>  <URL> (985)
http://www.selleckchem.com/products/xmd-8-85.html

$$$$

csChFnd80/01152511372D

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    0.0000    8.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  7  4  1  1  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  8  5  1  6  0  0  0
  5 15  1  0  0  0  0
  6 33  2  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 24  2  0  0  0  0
 20 22  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  2  0  0  0  0
 24 25  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (986)
6251

>  <Formula> (986)
C28H28ClN3OS

>  <MolWeight> (986)
490.05942

>  <Cat> (986)
S6384

>  <Name> (986)
Smoothened Agonist (SAG)

>  <Synonyms> (986)
N/A

>  <Target> (986)
Hedgehog/Smoothened

>  <Form> (986)
Free Base

>  <CAS> (986)
912545-86-9

>  <URL> (986)
http://www.selleckchem.com/products/smoothened-agonist-sag.html

$$$$

csChFnd80/01152511372D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.9272    3.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3266    3.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9895    1.3525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397    1.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145    1.3525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6269    3.4525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9018    2.0525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8394    1.3525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9895    4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2895    5.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5895    4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2019    3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5646    1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9018    3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1142    1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6892    1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1142    4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3266    2.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4768    2.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2644    1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4768    3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0518    3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2644    4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  2  0  0  0  0
  5 23  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  2  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 23  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 33  2  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (987)
6252

>  <Formula> (987)
C26H36N6O2

>  <MolWeight> (987)
464.60304

>  <Cat> (987)
S6386

>  <Name> (987)
MRT67307

>  <Synonyms> (987)
IKK¦Å/TBK1 Inhibitor II

>  <Target> (987)
I¦ÊB/IKK,TBK1,ULK

>  <Form> (987)
Free Base

>  <CAS> (987)
1190378-57-4

>  <URL> (987)
http://www.selleckchem.com/products/mrt67307.html

$$$$

csChFnd80/01152511372D

 26 29  0  0  0  0  0  0  0  0999 V2000
   11.0917    3.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    2.2373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1253    2.9373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5501    2.9373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5501    4.3372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8513    2.2278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1253    4.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    5.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8748    2.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8748    4.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    5.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    3.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2152    0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6796    6.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6983    1.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1253    1.5373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  1  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 14 18  1  0  0  0  0
 14 21  2  0  0  0  0
 15 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
  3 10  1  0  0  0  0
  8  4  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  6  0  0  0
  4 25  1  6  0  0  0
  3 26  1  1  0  0  0
M  END
>  <Mol_ID> (988)
6258

>  <Formula> (988)
C21H28O2

>  <MolWeight> (988)
312.44582

>  <Cat> (988)
S6812

>  <Name> (988)
Z-Guggulsterone

>  <Synonyms> (988)
(Z)-Guggulsterone

>  <Target> (988)
Apoptosis related,Immunology & Inflammation related

>  <Form> (988)
Free Base

>  <CAS> (988)
39025-23-5

>  <URL> (988)
http://www.selleckchem.com/products/z-guggulsterone.html

$$$$

csChFnd80/01152511372D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 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
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6818   11.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818   12.8615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123   12.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5756   13.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0692   11.5033    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
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (989)
6264

>  <Formula> (989)
C19H17NO5S

>  <MolWeight> (989)
371.40698

>  <Cat> (989)
S7454

>  <Name> (989)
Azemiglitazone (MSDC-0602)

>  <Synonyms> (989)
N/A

>  <Target> (989)
Mitochondrial pyruvate carrier

>  <Form> (989)
Free Base

>  <CAS> (989)
1133819-87-0

>  <URL> (989)
http://www.selleckchem.com/products/azemiglitazone-msdc-0602.html

$$$$

csChFnd80/01152511372D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.3504    8.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372    7.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372    6.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    5.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5601    6.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5601    7.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3518    4.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2881    0.0743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892    1.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 21 22  1  0  0  0  0
 12 21  1  0  0  0  0
  9 13  1  0  0  0  0
  8  9  2  0  0  0  0
  4  8  1  0  0  0  0
 23 24  1  0  0  0  0
  2 23  1  0  0  0  0
  5 25  1  0  0  0  0
M  END
>  <Mol_ID> (990)
6275

>  <Formula> (990)
C17H15BrN4O2S

>  <MolWeight> (990)
419.2956

>  <Cat> (990)
S9850

>  <Name> (990)
(E/Z)-GO289

>  <Synonyms> (990)
N/A

>  <Target> (990)
Casein Kinase

>  <Form> (990)
Free Base

>  <CAS> (990)
694522-87-7

>  <URL> (990)
http://www.selleckchem.com/products/e-z-go289.html

$$$$

csChFnd80/01152511372D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.7000    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.2000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7347    5.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7347    2.2155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9513    2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5180    2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9513    4.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5180    4.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (991)
6282

>  <Formula> (991)
C15H25N2O3PS2

>  <MolWeight> (991)
376.474361

>  <Cat> (991)
S9920

>  <Name> (991)
GYY4137

>  <Synonyms> (991)
N/A

>  <Target> (991)
Immunology & Inflammation related,STAT

>  <Form> (991)
Free Base

>  <CAS> (991)
106740-09-4

>  <URL> (991)
http://www.selleckchem.com/products/gyy4137.html

$$$$

csChFnd80/01152511372D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.4266    2.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    4.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    4.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.2111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    6.4013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    2.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    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  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
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (992)
6284

>  <Formula> (992)
C6H14ClN5

>  <MolWeight> (992)
191.66186

>  <Cat> (992)
S9925

>  <Name> (992)
Imeglimin (EMD 387008) Hydrochloride

>  <Synonyms> (992)
PXL 008 Hydrochloride, RVT-1501 Hydrochloride, IMEG Hydrochloride

>  <Target> (992)
Others

>  <Form> (992)
Hydrochloride

>  <CAS> (992)
775351-61-6

>  <URL> (992)
http://www.selleckchem.com/products/imeglimin-emd-387008-hydrochloride.html

$$$$

csChFnd80/01152511372D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    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
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 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
    2.4249    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
    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
    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
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  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 11  2  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (993)
6289

>  <Formula> (993)
C9H6O4

>  <MolWeight> (993)
178.14154

>  <Cat> (993)
E0023

>  <Name> (993)
5,7-Dihydroxychromone

>  <Synonyms> (993)
DHC

>  <Target> (993)
Nrf2

>  <Form> (993)
Free Base

>  <CAS> (993)
31721-94-5

>  <URL> (993)
http://www.selleckchem.com/products/5-7-dihydroxychromone.html

$$$$

csChFnd80/01152511372D

 21 24  0  0  0  0  0  0  0  0999 V2000
    5.9668    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094    4.2841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    4.9841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    3.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    6.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    4.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153    5.6759    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
    4.5668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959    7.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575    6.6108    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
    4.9379    8.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686    7.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675    6.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (994)
6302

>  <Formula> (994)
C16H11N3O2

>  <MolWeight> (994)
277.27744

>  <Cat> (994)
E0072

>  <Name> (994)
Indirubin-3¡ä-oxime

>  <Synonyms> (994)
IDR3O, I3O

>  <Target> (994)
CDK,GSK-3,JNK,Wnt/beta-catenin

>  <Form> (994)
Free Base

>  <CAS> (994)
667463-82-3

>  <URL> (994)
http://www.selleckchem.com/products/indirubin-3-oxime.html

$$$$

csChFnd80/01152511372D

 15 16  0  0  0  0  0  0  0  0999 V2000
    8.4821    2.7961    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    4.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    2.7938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    2.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (995)
6306

>  <Formula> (995)
C12H10FNO

>  <MolWeight> (995)
203.2123032

>  <Cat> (995)
E0084

>  <Name> (995)
Fluorofenidone

>  <Synonyms> (995)
AKF-PD

>  <Target> (995)
NADPH-oxidase

>  <Form> (995)
Free Base

>  <CAS> (995)
848353-85-5

>  <URL> (995)
http://www.selleckchem.com/products/fluorofenidone.html

$$$$

csChFnd80/01152511372D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6372    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2999    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
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    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
    3.6372    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
    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
    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
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  8  9  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (996)
6353

>  <Formula> (996)
C21H22N2O3

>  <MolWeight> (996)
350.41098

>  <Cat> (996)
S9963

>  <Name> (996)
paquinimod

>  <Synonyms> (996)
ABR 25757

>  <Target> (996)
COVID-19,SARS-CoV

>  <Form> (996)
free base

>  <CAS> (996)
248282-01-1

>  <URL> (996)
http://www.selleckchem.com/products/paquinimod.html

$$$$

csChFnd80/01152511372D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.3422    8.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    7.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    7.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    8.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    9.2575    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    8.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8832    4.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  4  1  0  0  0  0
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 11 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 15 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (997)
6354

>  <Formula> (997)
C18H17N3O5S2

>  <MolWeight> (997)
419.47468

>  <Cat> (997)
S9965

>  <Name> (997)
M435-1279

>  <Target> (997)
Wnt/beta-catenin

>  <Form> (997)
free base

>  <CAS> (997)
1359431-16-5

>  <URL> (997)
http://www.selleckchem.com/products/m435-1279.html

$$$$

csChFnd80/01152511372D

 20 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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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  0  0  0  0
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 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
A   20
(E)
M  END
>  <Mol_ID> (998)
6362

>  <Formula> (998)
C16H15F2NR

>  <MolWeight> (998)
259.2938064

>  <Cat> (998)
E0081

>  <Name> (998)
FIDAS-3

>  <Synonyms> (998)
N/A

>  <Target> (998)
Transferase

>  <Form> (998)
free base

>  <CAS> (998)
1266684-01-8

>  <URL> (998)
http://www.selleckchem.com/products/fidas-3.html

$$$$

csChFnd80/01152511372D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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A   25
E
M  END
>  <Mol_ID> (999)
6378

>  <Formula> (999)
C20H28O4R

>  <MolWeight> (999)
332.43392

>  <Cat> (999)
E0233

>  <Name> (999)
14-Deoxy-11,12-didehydroandrographolide

>  <Synonyms> (999)
deAND

>  <Target> (999)
Immunology & Inflammation related

>  <Form> (999)
free base

>  <CAS> (999)
42895-58-9

>  <URL> (999)
http://www.selleckchem.com/products/14-deoxy-11-12-didehydroandrographolide.html

$$$$

csChFnd80/01152511372D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 18 20  1  0  0  0  0
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 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,000)
6393

>  <Formula> (1,000)
C13H10Cl3N3O2

>  <MolWeight> (1,000)
346.5964

>  <Cat> (1,000)
S0150

>  <Name> (1,000)
ML239

>  <Target> (1,000)
Others

>  <Form> (1,000)
free base

>  <CAS> (1,000)
1378872-36-6

>  <URL> (1,000)
http://www.selleckchem.com/products/ml239.html

$$$$

csChFnd80/01152511372D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  2  0  0  0  0
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 11 12  1  0  0  0  0
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 14 20  1  0  0  0  0
 11 13  1  0  0  0  0
 10 11  2  0  0  0  0
  1  9  1  0  0  0  0
  5 21  1  0  0  0  0
  4 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,001)
6396

>  <Formula> (1,001)
C16H15BrN2O3

>  <MolWeight> (1,001)
363.2059

>  <Cat> (1,001)
S0179

>  <Name> (1,001)
mTOR inhibitor-1

>  <Target> (1,001)
mTOR

>  <Form> (1,001)
free base

>  <CAS> (1,001)
468747-17-3

>  <URL> (1,001)
http://www.selleckchem.com/products/mtor-inhibitor-1.html

$$$$

csChFnd80/01152511372D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   10.9117    9.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6757   12.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0451   12.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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S0510

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free base

>  <CAS> (1,002)
267402-71-1

>  <URL> (1,002)
http://www.selleckchem.com/products/myoseverin.html

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csChFnd80/01152511372D

 26 28  0  0  0  0  0  0  0  0999 V2000
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S0762

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SC 236

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N/A

>  <Target> (1,003)
COX

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free base

>  <CAS> (1,003)
170569-86-5

>  <URL> (1,003)
http://www.selleckchem.com/products/sc-236.html

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csChFnd80/01152511372D

 23 24  0  0  0  0  0  0  0  0999 V2000
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6430

>  <Formula> (1,004)
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>  <MolWeight> (1,004)
335.461

>  <Cat> (1,004)
S0767

>  <Name> (1,004)
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>  <Synonyms> (1,004)
N/A

>  <Target> (1,004)
Mitochondrial Metabolism

>  <Form> (1,004)
free base

>  <CAS> (1,004)
188532-26-5

>  <URL> (1,004)
http://www.selleckchem.com/products/nl-1.html

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csChFnd80/01152511372D

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6431

>  <Formula> (1,005)
C11H8N2S

>  <MolWeight> (1,005)
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S0770

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>  <Target> (1,005)
Fungal,ROS

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free base

>  <CAS> (1,005)
135531-86-1

>  <URL> (1,005)
http://www.selleckchem.com/products/camalexin.html

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csChFnd80/01152511372D

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6434

>  <Formula> (1,006)
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>  <MolWeight> (1,006)
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ERK,JNK,NF-¦ÊB,p38 MAPK

>  <Form> (1,006)
free base

>  <CAS> (1,006)
1308631-40-4

>  <URL> (1,006)
http://www.selleckchem.com/products/ndmc101.html

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csChFnd80/01152511372D

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 10 34  2  0  0  0  0
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 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
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M  END
>  <Mol_ID> (1,007)
6437

>  <Formula> (1,007)
C24H28N8O2

>  <MolWeight> (1,007)
460.53152

>  <Cat> (1,007)
S0871

>  <Name> (1,007)
Gusacitinib (ASN-002)

>  <Synonyms> (1,007)
N/A

>  <Target> (1,007)
JAK,Syk

>  <Form> (1,007)
free base

>  <CAS> (1,007)
1425381-60-7

>  <URL> (1,007)
http://www.selleckchem.com/products/gusacitinib.html

$$$$

csChFnd80/01152511372D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0  0  0  0
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 12 13  1  0  0  0  0
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 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 19 22  1  0  0  0  0
 15 19  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  2  0  0  0  0
  7  9  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,008)
6439

>  <Formula> (1,008)
C17H20N4O2

>  <MolWeight> (1,008)
312.3663

>  <Cat> (1,008)
S0888

>  <Name> (1,008)
Rsva 405

>  <Synonyms> (1,008)
N/A

>  <Target> (1,008)
AMPK

>  <Form> (1,008)
free base

>  <CAS> (1,008)
140405-36-3

>  <URL> (1,008)
http://www.selleckchem.com/products/rsva-405.html

$$$$

csChFnd80/01152511372D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  2  4  1  0  0  0  0
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 20 26  1  0  0  0  0
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 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,009)
6444

>  <Formula> (1,009)
C21H22O9

>  <MolWeight> (1,009)
418.39398

>  <Cat> (1,009)
S0936

>  <Name> (1,009)
Aloin B

>  <Synonyms> (1,009)
Isobarbaloin

>  <Target> (1,009)
Antiviral

>  <Form> (1,009)
free base

>  <CAS> (1,009)
28371-16-6

>  <URL> (1,009)
http://www.selleckchem.com/products/aloin-b.html

$$$$

csChFnd80/01152511372D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,010)
6445

>  <Formula> (1,010)
C21H13ClF3N3O2

>  <MolWeight> (1,010)
431.7950296

>  <Cat> (1,010)
S0986

>  <Name> (1,010)
SC-1

>  <Synonyms> (1,010)
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(4-(4-cyanophenoxy)phenyl)urea, STAT3-IN-7

>  <Target> (1,010)
STAT

>  <Form> (1,010)
free base

>  <CAS> (1,010)
1313019-65-6

>  <URL> (1,010)
http://www.selleckchem.com/products/sc-1.html

$$$$

csChFnd80/01152511372D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,011)
6450

>  <Formula> (1,011)
C15H8Cl2FN3O

>  <MolWeight> (1,011)
336.1479232

>  <Cat> (1,011)
S1349

>  <Name> (1,011)
SC99

>  <Synonyms> (1,011)
N/A

>  <Target> (1,011)
JAK,STAT

>  <Form> (1,011)
free base

>  <CAS> (1,011)
882290-02-0

>  <URL> (1,011)
http://www.selleckchem.com/products/sc99.html

$$$$

csChFnd80/01152511372D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7710    7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    8.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972    8.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 18 20  2  0  0  0  0
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M  END
>  <Mol_ID> (1,012)
6457

>  <Formula> (1,012)
C16H16ClNO3

>  <MolWeight> (1,012)
305.75614

>  <Cat> (1,012)
S2089

>  <Name> (1,012)
Fenoldopam

>  <Synonyms> (1,012)
SKF 82526

>  <Target> (1,012)
Dopamine Receptor

>  <Form> (1,012)
free base

>  <CAS> (1,012)
67227-56-9

>  <URL> (1,012)
http://www.selleckchem.com/products/fenoldopam-corlopam.html

$$$$

csChFnd80/01152511372D

 20 20  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
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 12 15  1  0  0  0  0
  8 12  1  0  0  0  0
 16 17  2  0  0  0  0
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  9 16  1  0  0  0  0
  5  6  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,013)
6458

>  <Formula> (1,013)
C11H11F3N2O4

>  <MolWeight> (1,013)
292.2112496

>  <Cat> (1,013)
S2174

>  <Name> (1,013)
Hydroxyflutamide (Hydroxyniphtholide)

>  <Synonyms> (1,013)
Hydroxy-flutamide, SCH-16423

>  <Target> (1,013)
Adrenergic Receptor

>  <Form> (1,013)
free base

>  <CAS> (1,013)
52806-53-8

>  <URL> (1,013)
http://www.selleckchem.com/products/hydroxyflutamide-sch-16423-hydroxyniphtholide.html

$$$$

csChFnd80/01152511372D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  6  2  0  0  0  0
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 13 14  1  0  0  0  0
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  8  9  1  0  0  0  0
 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
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M  END
>  <Mol_ID> (1,014)
6467

>  <Formula> (1,014)
C17H22N4O

>  <MolWeight> (1,014)
298.38278

>  <Cat> (1,014)
S3381

>  <Name> (1,014)
VUT-MK142

>  <Target> (1,014)
Others

>  <Form> (1,014)
free base

>  <CAS> (1,014)
1313491-22-3

>  <URL> (1,014)
http://www.selleckchem.com/products/vut-mk142.html

$$$$

csChFnd80/01152511372D

 35 38  0  0  0  0  0  0  0  0999 V2000
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A   35
(E)
M  END
>  <Mol_ID> (1,015)
6478

>  <Formula> (1,015)
C28H27N3O3R

>  <MolWeight> (1,015)
453.53228

>  <Cat> (1,015)
S3552

>  <Name> (1,015)
SIS3

>  <Synonyms> (1,015)
N/A

>  <Target> (1,015)
TGF-beta/Smad

>  <Form> (1,015)
free base

>  <CAS> (1,015)
1009104-85-1

>  <URL> (1,015)
http://www.selleckchem.com/products/sis3.html

$$$$

csChFnd80/01152511372D

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  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
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 14 15  1  0  0  0  0
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 18 22  1  0  0  0  0
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 30 31  1  0  0  0  0
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 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,016)
6486

>  <Formula> (1,016)
C26H39Cl2N5O5S

>  <MolWeight> (1,016)
604.58936

>  <Cat> (1,016)
S5894

>  <Name> (1,016)
Mirodenafil Dihydrochloride

>  <Synonyms> (1,016)
SK-3530 dihydrochloride

>  <Target> (1,016)
PDE

>  <Form> (1,016)
Dihydrochloride

>  <CAS> (1,016)
862189-96-6

>  <URL> (1,016)
http://www.selleckchem.com/products/mirodenafil-dihydrochloride.html

$$$$

csChFnd80/01152511372D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
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 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,017)
6493

>  <Formula> (1,017)
C15H13NO2

>  <MolWeight> (1,017)
239.26922

>  <Cat> (1,017)
S6810

>  <Name> (1,017)
Diarylpropionitrile (DPN)

>  <Synonyms> (1,017)
2,3-bis (4-Hydroxyphenyl) Propionitrile

>  <Target> (1,017)
Estrogen/progestogen Receptor

>  <Form> (1,017)
free base

>  <CAS> (1,017)
1428-67-7

>  <URL> (1,017)
http://www.selleckchem.com/products/diarylpropionitrile.html

$$$$

csChFnd80/01152511372D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
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 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 17 20  1  0  0  0  0
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 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,018)
6500

>  <Formula> (1,018)
C23H24N4O

>  <MolWeight> (1,018)
372.46286

>  <Cat> (1,018)
S7002

>  <Name> (1,018)
Zotiraciclib

>  <Synonyms> (1,018)
SB1317 (TG02)

>  <Target> (1,018)
FLT3,JAK

>  <Form> (1,018)
free base

>  <CAS> (1,018)
937270-47-8

>  <URL> (1,018)
http://www.selleckchem.com/products/sb1317-tg02.html

$$$$

csChFnd80/01152511372D

 20 23  0  0  0  0  0  0  0  0999 V2000
    5.7914    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> (1,019)
6501

>  <Formula> (1,019)
C17H17NO2

>  <MolWeight> (1,019)
267.32238

>  <Cat> (1,019)
S7274

>  <Name> (1,019)
HLY78

>  <Target> (1,019)
Apoptosis related

>  <Form> (1,019)
free base

>  <CAS> (1,019)
854847-61-3

>  <URL> (1,019)
http://www.selleckchem.com/products/hly78.html

$$$$

csChFnd80/01152511372D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,020)
6506

>  <Formula> (1,020)
C19H23N9O2

>  <MolWeight> (1,020)
409.44502

>  <Cat> (1,020)
E0338

>  <Name> (1,020)
AKI603

>  <Target> (1,020)
Aurora Kinase

>  <Form> (1,020)
free base

>  <CAS> (1,020)
1432515-73-5

>  <URL> (1,020)
http://www.selleckchem.com/products/aki603.html

$$$$

csChFnd80/01152511372D

 32 34  0  0  0  0  0  0  0  0999 V2000
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Rho

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free base

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1207113-88-9

>  <URL> (1,021)
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csChFnd80/01152511372D

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>  <MolWeight> (1,022)
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>  <Target> (1,022)
GSK-3

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free base

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3367-88-2

>  <URL> (1,022)
http://www.selleckchem.com/products/e-z-gsk-3beta-inhibitor-1.html

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csChFnd80/01152511372D

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>  <Formula> (1,023)
C20H18ClNO2S

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E0400

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AS1949490

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SHIP

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free base

>  <CAS> (1,023)
1203680-76-5

>  <URL> (1,023)
http://www.selleckchem.com/products/as1949490.html

$$$$

csChFnd80/01152511372D

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6527

>  <Formula> (1,024)
C15H15NO5S

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Transferase

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free base

>  <CAS> (1,024)
321695-57-2

>  <URL> (1,024)
http://www.selleckchem.com/products/l002-nsc764414.html

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csChFnd80/01152511372D

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>  <CAS> (1,025)
1228445-38-2

>  <URL> (1,025)
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C16H10BrN3O2

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356.1735

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E0474

>  <Name> (1,026)
7BIO

>  <Synonyms> (1,026)
7-bromoindirubin-3-oxime

>  <Target> (1,026)
CDK,GSK-3

>  <Form> (1,026)
free base

>  <CAS> (1,026)
916440-85-2

>  <URL> (1,026)
http://www.selleckchem.com/products/7bio.html

$$$$

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M  END
>  <Mol_ID> (1,027)
6544

>  <Formula> (1,027)
C31H29N3O5S

>  <MolWeight> (1,027)
555.64406

>  <Cat> (1,027)
E0480

>  <Name> (1,027)
MRT-81

>  <Target> (1,027)
Hedgehog/Smoothened

>  <Form> (1,027)
free base

>  <CAS> (1,027)
1263132-08-6

>  <URL> (1,027)
http://www.selleckchem.com/products/mrt-81.html

$$$$

csChFnd80/01152511372D

 35 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,028)
6548

>  <Formula> (1,028)
C24H27O10P

>  <MolWeight> (1,028)
506.438941

>  <Cat> (1,028)
E0485

>  <Name> (1,028)
Stafia-1

>  <Target> (1,028)
STAT

>  <Form> (1,028)
free base

>  <CAS> (1,028)
2582757-90-0

>  <URL> (1,028)
http://www.selleckchem.com/products/stafia-1.html

$$$$

csChFnd80/01152511372D

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>  <Mol_ID> (1,029)
6557

>  <Formula> (1,029)
C16H12O5

>  <MolWeight> (1,029)
284.26348

>  <Cat> (1,029)
E0526

>  <Name> (1,029)
sappanone A

>  <Target> (1,029)
Heme Oxygenase,NF-¦ÊB,Nrf2,p38 MAPK

>  <Form> (1,029)
free base

>  <CAS> (1,029)
102067-84-5

>  <URL> (1,029)
http://www.selleckchem.com/products/sappanone-a.html

$$$$

csChFnd80/01152511372D

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(E)
M  END
>  <Mol_ID> (1,030)
6579

>  <Formula> (1,030)
C10H10O4R

>  <MolWeight> (1,030)
194.184

>  <Cat> (1,030)
E0653

>  <Name> (1,030)
Trans-ferulic acid

>  <Target> (1,030)
AMPK

>  <Form> (1,030)
free base

>  <CAS> (1,030)
537-98-4

>  <URL> (1,030)
http://www.selleckchem.com/products/trans-ferulic-acid.html

$$$$

csChFnd80/01152511372D

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393121-74-9

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MRT 10

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>  <Form> (1,032)
free base

>  <CAS> (1,032)
330829-30-6

>  <URL> (1,032)
http://www.selleckchem.com/products/mrt-10.html

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csChFnd80/01152511372D

 21 22  0  0  0  0  0  0  0  0999 V2000
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6599

>  <Formula> (1,033)
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>  <MolWeight> (1,033)
328.6885

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E0783

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free base

>  <CAS> (1,033)
380623-76-7

>  <URL> (1,033)
http://www.selleckchem.com/products/sm-7368.html

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csChFnd80/01152511372D

 24 26  0  0  0  0  0  0  0  0999 V2000
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132836-42-1

>  <URL> (1,034)
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csChFnd80/01152511372D

 27 30  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (1,035)
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>  <Name> (1,035)
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>  <Target> (1,035)
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>  <Form> (1,035)
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>  <CAS> (1,035)
1357350-60-7

>  <URL> (1,035)
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csChFnd80/01152511372D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
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6618

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C29H34N6O4RS2

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594.74806

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E0814

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Masitinib mesylate

>  <Synonyms> (1,040)
AB-1010 mesylate

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c-Kit,FAK,FGFR,PDGFR,Src

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>  <CAS> (1,040)
1048007-93-7

>  <URL> (1,040)
https://www.selleckchem.com/products/masitinib-mesylate.html

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6631

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C14H13NO2

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227.25852

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E0935

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MS7972

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p53

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free base

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352553-42-5

>  <URL> (1,041)
http://www.selleckchem.com/products/ms7972.html

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csChFnd80/01152511372D

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6633

>  <Formula> (1,042)
C23H30O4

>  <MolWeight> (1,042)
370.4819

>  <Cat> (1,042)
E0937

>  <Name> (1,042)
Segesterone acetate

>  <Synonyms> (1,042)
Nestoron, ST-1435

>  <Target> (1,042)
Estrogen/progestogen Receptor

>  <Form> (1,042)
free base

>  <CAS> (1,042)
7759-35-5

>  <URL> (1,042)
http://www.selleckchem.com/products/segesterone.html

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csChFnd80/01152511372D

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6636

>  <Formula> (1,043)
C15H8BrF6NO2

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428.1239392

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E0944

>  <Name> (1,043)
IMD-0560

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I¦ÊB/IKK

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free base

>  <CAS> (1,043)
439144-66-8

>  <URL> (1,043)
http://www.selleckchem.com/products/imd-0560.html

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>  <Target> (1,048)
GPR

>  <Form> (1,048)
free base

>  <CAS> (1,048)
374675-21-5

>  <URL> (1,048)
http://www.selleckchem.com/products/kisspeptin-10.html

$$$$

csChFnd80/01152511372D

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M  END
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6699

>  <Formula> (1,049)
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>  <MolWeight> (1,049)
300.349

>  <Cat> (1,049)
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free base

>  <CAS> (1,049)
134029-62-2

>  <URL> (1,049)
http://www.selleckchem.com/products/dmu-212.html

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6711

>  <Formula> (1,050)
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>  <MolWeight> (1,050)
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MAP4K,Wnt/beta-catenin

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free base

>  <CAS> (1,050)
1228280-29-2

>  <URL> (1,050)
http://www.selleckchem.com/products/ky-05009.html

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 35 36  2  0  0  0  0
M  END
>  <Mol_ID> (1,051)
6714

>  <Formula> (1,051)
C31H27IN4S

>  <MolWeight> (1,051)
614.54235

>  <Cat> (1,051)
E2384

>  <Name> (1,051)
(E)-Akt inhibitor-IV

>  <Target> (1,051)
Akt,PI3K

>  <Form> (1,051)
free base

>  <CAS> (1,051)
959841-49-7

>  <URL> (1,051)
http://www.selleckchem.com/products/-e--akt-inhibitor-iv.html

$$$$

csChFnd80/01152511372D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.1001    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
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0393    1.8702    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  1 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 12 16  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,052)
6715

>  <Formula> (1,052)
C14H17ClN2O2

>  <MolWeight> (1,052)
280.74998

>  <Cat> (1,052)
E2385

>  <Name> (1,052)
SAR407899 hydrochloride

>  <Target> (1,052)
Rho

>  <Form> (1,052)
hydrochloride

>  <CAS> (1,052)
923262-96-8

>  <URL> (1,052)
http://www.selleckchem.com/products/sar407899-hydrochloride.html

$$$$

csChFnd80/01152511372D

 20 19  0  0  0  0  0  0  0  0999 V2000
   13.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4745    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7490    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9614    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1738    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3863    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1738    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    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
    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
  3  5  1  0  0  0  0
  4  6  2  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  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,053)
6719

>  <Formula> (1,053)
C18H30O2

>  <MolWeight> (1,053)
278.4296

>  <Cat> (1,053)
E2391

>  <Name> (1,053)
¦Á-Linolenic acid

>  <Target> (1,053)
Akt,PI3K

>  <Form> (1,053)
free base

>  <CAS> (1,053)
463-40-1

>  <URL> (1,053)
http://www.selleckchem.com/products/alpha-Linolenic-acid.html

$$$$

csChFnd80/01152511372D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6863    4.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    5.5657    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    4.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    6.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    5.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621    5.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237    7.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5237    8.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    9.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848    4.2868    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,054)
6725

>  <Formula> (1,054)
C12H14Cl2N2O2S

>  <MolWeight> (1,054)
321.22276

>  <Cat> (1,054)
E2506

>  <Name> (1,054)
A-3 hydrochloride

>  <Target> (1,054)
Casein Kinase,MLCK,PKA,PKC

>  <Form> (1,054)
hydrochloride

>  <CAS> (1,054)
78957-85-4

>  <URL> (1,054)
http://www.selleckchem.com/products/a-3-hydrochloride.html

$$$$

csChFnd80/01152511372D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8496    1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.4008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8455    2.4929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9782    0.5313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9149    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2149    2.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5224    2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1301    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3072    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  1  6  2  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
  1  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 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
 14 18  1  0  0  0  0
 10 12  1  0  0  0  0
 22 23  1  0  0  0  0
  4 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,055)
6733

>  <Formula> (1,055)
C17H15N3O2S

>  <MolWeight> (1,055)
325.3849

>  <Cat> (1,055)
E2519

>  <Name> (1,055)
WAY-624704

>  <Target> (1,055)
ROCK

>  <Form> (1,055)
free base

>  <CAS> (1,055)
692869-38-8

>  <URL> (1,055)
http://www.selleckchem.com/products/way-624704.html

$$$$

csChFnd80/01152511372D

 19 21  0  0  0  0  0  0  0  0999 V2000
    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 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
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 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
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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  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 11 14  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,056)
6751

>  <Formula> (1,056)
C13H15N3O2S

>  <MolWeight> (1,056)
277.3421

>  <Cat> (1,056)
E2646

>  <Name> (1,056)
HA-100

>  <Target> (1,056)
PKG

>  <Form> (1,056)
free base

>  <CAS> (1,056)
84468-24-6

>  <URL> (1,056)
http://www.selleckchem.com/products/ha-100-free-base.html

$$$$

csChFnd80/01152511372D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.7916    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    3.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    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
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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
  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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  6  3  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
  7 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,057)
6755

>  <Formula> (1,057)
C9H7Br4N3

>  <MolWeight> (1,057)
476.78798

>  <Cat> (1,057)
E2659

>  <Name> (1,057)
DMAT

>  <Target> (1,057)
Casein Kinase

>  <Form> (1,057)
free base

>  <CAS> (1,057)
749234-11-5

>  <URL> (1,057)
http://www.selleckchem.com/products/dmat.html

$$$$

csChFnd80/01152511372D

 31 32  0  0  0  0  0  0  0  0999 V2000
    7.7974    5.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8434    3.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5638    5.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2369    5.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9528    7.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0816    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057    3.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947    5.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2785    4.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4200    6.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1266    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1277    1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519    5.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3786    7.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3659    1.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9401    1.1279    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2393    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6374    3.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551    5.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    7.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103    3.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2809    1.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111    1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261    5.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341    5.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709    7.2267    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6823    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6501    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  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
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 23  1  0  0  0  0
 24 27  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
M  END
>  <Mol_ID> (1,058)
6756

>  <Formula> (1,058)
C23H14Na2O6

>  <MolWeight> (1,058)
432.3332

>  <Cat> (1,058)
E2660

>  <Name> (1,058)
Pamoic acid disodium

>  <Target> (1,058)
ERK,GPR

>  <Form> (1,058)
disodium salt

>  <CAS> (1,058)
6640-22-8

>  <URL> (1,058)
http://www.selleckchem.com/products/pamoic-acid-disodium.html

$$$$

csChFnd80/01152511372D

 23 25  0  0  0  0  0  0  0  0999 V2000
    9.6994    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  5  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    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8999    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
    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 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    2.1000    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.8999    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
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,059)
6762

>  <Formula> (1,059)
C16H13N3O4

>  <MolWeight> (1,059)
311.29212

>  <Cat> (1,059)
E2684

>  <Name> (1,059)
Icilin

>  <Target> (1,059)
TRP Channel

>  <Form> (1,059)
free base

>  <CAS> (1,059)
36945-98-9

>  <URL> (1,059)
http://www.selleckchem.com/products/icilin.html

$$$$

csChFnd80/01152511372D

 21 17  0  0  0  0  0  0  0  0999 V2000
    7.5380    5.3064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7573    4.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9733    5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7573    3.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1821    4.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450    2.5015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9733    2.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1821    3.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3939    5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3939    6.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6118    4.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6118    7.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8194    5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6118    8.7995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8194    6.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0303    7.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   18.2344    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   18.2344    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   16.8344    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.8344    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7848    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,060)
6765

>  <Formula> (1,060)
C12H20Cl4N4O

>  <MolWeight> (1,060)
378.1254

>  <Cat> (1,060)
E2690

>  <Name> (1,060)
3,3'-Diaminobenzidine tetrahydrochloride

>  <Synonyms> (1,060)
DAB

>  <Target> (1,060)
Dyes

>  <Form> (1,060)
Tetrahydrochloride Monohydride

>  <CAS> (1,060)
868272-85-9

>  <URL> (1,060)
http://www.selleckchem.com/products/3-3--diaminobenzidine-tetrahydrochloride.html

$$$$

csChFnd80/01152511372D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.4388    5.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3818    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    3.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,061)
6772

>  <Formula> (1,061)
C14H14N2

>  <MolWeight> (1,061)
210.27436

>  <Cat> (1,061)
E2703

>  <Name> (1,061)
3-Amino-9-ethylcarbazole

>  <Synonyms> (1,061)
AEC

>  <Target> (1,061)
Others

>  <Form> (1,061)
free base

>  <CAS> (1,061)
132-32-1

>  <URL> (1,061)
http://www.selleckchem.com/products/3-amino-9-ethylcarbazole.html

$$$$

csChFnd80/01152511372D

 22 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.9019    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    7.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1366    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5289    3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984    4.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3325    6.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    0.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8429    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  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  2  0  0  0  0
  6 19  1  0  0  0  0
  8 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,062)
6777

>  <Formula> (1,062)
C16H12O6

>  <MolWeight> (1,062)
300.26288

>  <Cat> (1,062)
E2826

>  <Name> (1,062)
Hematein

>  <Target> (1,062)
Akt,Casein Kinase

>  <Form> (1,062)
free base

>  <CAS> (1,062)
475-25-2

>  <URL> (1,062)
http://www.selleckchem.com/products/hematein.html

$$$$

csChFnd80/01152511372D

 66 65  0  0  0  0  0  0  0  0999 V2000
   30.3109    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0984    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0984    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0984    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5232    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5232    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6735    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4612    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,063)
6796

>  <Formula> (1,063)
C38H74N18O10

>  <MolWeight> (1,063)
943.10876

>  <Cat> (1,063)
P1153

>  <Name> (1,063)
PKG inhibitor peptide

>  <Target> (1,063)
PKG

>  <Form> (1,063)
free base

>  <CAS> (1,063)
82801-73-8

>  <URL> (1,063)
http://www.selleckchem.com/products/pkg-inhibitor-peptide.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (1,064)
6797

>  <Formula> (1,064)
C53H100N20O12

>  <MolWeight> (1,064)
1209.4879

>  <Cat> (1,064)
P1154

>  <Name> (1,064)
PKI 14-22 amide,myristoylated

>  <Target> (1,064)
PKA

>  <Form> (1,064)
free base

>  <CAS> (1,064)
201422-03-9

>  <URL> (1,064)
http://www.selleckchem.com/products/pki-14-22-amide-myristoylated.html

$$$$

csChFnd80/01152511372D

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  5  9  1  0  0  0  0
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  8 12  1  0  0  0  0
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 10 15  1  0  0  0  0
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 16 23  1  0  0  0  0
 19 24  1  0  0  0  0
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 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
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 30 32  1  0  0  0  0
 30 33  1  6  0  0  0
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 33 35  1  0  0  0  0
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 36 40  1  0  0  0  0
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M  END
>  <Mol_ID> (1,065)
6807

>  <Formula> (1,065)
C25H42N6O11S2

>  <MolWeight> (1,065)
666.76458

>  <Cat> (1,065)
P1216

>  <Name> (1,065)
Box5

>  <Target> (1,065)
Wnt/beta-catenin

>  <Form> (1,065)
free base

>  <CAS> (1,065)
881188-48-3

>  <URL> (1,065)
http://www.selleckchem.com/products/box5.html

$$$$

csChFnd80/01152511372D

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 14 15  2  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
  3 21  2  0  0  0  0
  8 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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M  END
>  <Mol_ID> (1,066)
6812

>  <Formula> (1,066)
C19H14F2N6O

>  <MolWeight> (1,066)
380.3508664

>  <Cat> (1,066)
S7048

>  <Name> (1,066)
Talazoparib (BMN 673)

>  <Synonyms> (1,066)
LT-673

>  <Target> (1,066)
PARP

>  <Form> (1,066)
free base

>  <CAS> (1,066)
1207456-01-6

>  <URL> (1,066)
http://www.selleckchem.com/products/bmn-673.html

$$$$

csChFnd80/01152511372D

 26 30  0  0  0  0  0  0  0  0999 V2000
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  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18  9  1  0  0  0  0
 14 10  1  0  0  0  0
  6  2  1  0  0  0  0
 13  3  1  0  0  0  0
 10 19  1  1  0  0  0
 16 19  1  1  0  0  0
 20 21  1  0  0  0  0
 15 20  1  6  0  0  0
  8 22  1  1  0  0  0
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M  END
>  <Mol_ID> (1,067)
6819

>  <Formula> (1,067)
C20H28O3

>  <MolWeight> (1,067)
316.43452

>  <Cat> (1,067)
S0947

>  <Name> (1,067)
Cafestol

>  <Synonyms> (1,067)
N/A

>  <Target> (1,067)
Apoptosis related,Immunology & Inflammation related,PI3K,ROS

>  <Form> (1,067)
free base

>  <CAS> (1,067)
469-83-0

>  <URL> (1,067)
http://www.selleckchem.com/products/cafestol.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (1,068)
6820

>  <Formula> (1,068)
C40H58N8O8

>  <MolWeight> (1,068)
778.93732

>  <Cat> (1,068)
S0969

>  <Name> (1,068)
Heterophyllin B

>  <Synonyms> (1,068)
N/A

>  <Target> (1,068)
Others

>  <Form> (1,068)
free base

>  <CAS> (1,068)
145459-19-4

>  <URL> (1,068)
http://www.selleckchem.com/products/heterophyllin-b.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (1,069)
6821

>  <Formula> (1,069)
C27H44O2

>  <MolWeight> (1,069)
400.63706

>  <Cat> (1,069)
S1469

>  <Name> (1,069)
Calcifediol

>  <Synonyms> (1,069)
Calcidiol, Didrogyl, Hidroferol, 25-hydroxyvitamin D3, 25-Hydroxycholecalciferol

>  <Target> (1,069)
Vitamin

>  <Form> (1,069)
free base

>  <CAS> (1,069)
19356-17-3

>  <URL> (1,069)
http://www.selleckchem.com/products/Calcifediol.html

$$$$

csChFnd80/01152511372D

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>  <Mol_ID> (1,070)
6823

>  <Formula> (1,070)
C30H26O12

>  <MolWeight> (1,070)
578.52024

>  <Cat> (1,070)
S3290

>  <Name> (1,070)
Procyanidin B2

>  <Synonyms> (1,070)
PCB2

>  <Target> (1,070)
NLRP3,PPAR

>  <Form> (1,070)
free base

>  <CAS> (1,070)
29106-49-8

>  <URL> (1,070)
http://www.selleckchem.com/products/procyanidin-b2.html

$$$$

csChFnd80/01152511372D

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 13  3  1  1  0  0  0
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 27 33  2  0  0  0  0
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M  END
>  <Mol_ID> (1,071)
6825

>  <Formula> (1,071)
C29H31NO7

>  <MolWeight> (1,071)
505.55894

>  <Cat> (1,071)
S7428

>  <Name> (1,071)
Rocaglamide

>  <Synonyms> (1,071)
Roc-A

>  <Target> (1,071)
eIF,HSP (HSP90),NF-¦ÊB

>  <Form> (1,071)
free base

>  <CAS> (1,071)
84573-16-0

>  <URL> (1,071)
http://www.selleckchem.com/products/rocaglamide.html

$$$$

csChFnd80/01152511372D

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 36 28  1  0  0  0  0
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 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,072)
6827

>  <Formula> (1,072)
C28H38O6

>  <MolWeight> (1,072)
470.59772

>  <Cat> (1,072)
S8587

>  <Name> (1,072)
Withaferin A

>  <Synonyms> (1,072)
WA, WFA

>  <Target> (1,072)
NF-¦ÊB

>  <Form> (1,072)
free base

>  <CAS> (1,072)
5119-48-2

>  <URL> (1,072)
http://www.selleckchem.com/products/withaferin-a.html

$$$$

csChFnd80/01152511372D

 64 71  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,073)
6828

>  <Formula> (1,073)
C45H72O16

>  <MolWeight> (1,073)
869.04358

>  <Cat> (1,073)
S9014

>  <Name> (1,073)
Astragaloside¢ñ

>  <Synonyms> (1,073)
N/A

>  <Target> (1,073)
Others

>  <Form> (1,073)
free base

>  <CAS> (1,073)
84680-75-1

>  <URL> (1,073)
http://www.selleckchem.com/products/astragaloside-i.html

$$$$

csChFnd80/01152511372D

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6829

>  <Formula> (1,074)
C58H94O26

>  <MolWeight> (1,074)
1207.35136

>  <Cat> (1,074)
S9213

>  <Name> (1,074)
Jujuboside A

>  <Synonyms> (1,074)
N/A

>  <Target> (1,074)
Immunology & Inflammation related

>  <Form> (1,074)
free base

>  <CAS> (1,074)
55466-04-1

>  <URL> (1,074)
http://www.selleckchem.com/products/jujuboside-a.html

$$$$

csChFnd80/01152511372D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,075)
6832

>  <Formula> (1,075)
C15H10O8

>  <MolWeight> (1,075)
318.2351

>  <Cat> (1,075)
E0675

>  <Name> (1,075)
Quercetagetin

>  <Synonyms> (1,075)
6-Hydroxyquercetin

>  <Target> (1,075)
Pim

>  <Form> (1,075)
free base

>  <CAS> (1,075)
90-18-6

>  <URL> (1,075)
http://www.selleckchem.com/products/quercetagetin.html

$$$$

csChFnd80/01152511372D

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>  <Mol_ID> (1,076)
6835

>  <Formula> (1,076)
C25H28O6

>  <MolWeight> (1,076)
424.48622

>  <Cat> (1,076)
E2644

>  <Name> (1,076)
Tetramethylcurcumin

>  <Synonyms> (1,076)
FLLL31

>  <Target> (1,076)
STAT

>  <Form> (1,076)
free base

>  <CAS> (1,076)
52328-97-9

>  <URL> (1,076)
http://www.selleckchem.com/products/tetramethylcurcumin.html

$$$$

csChFnd80/01152511372D

 44 50  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,077)
6838

>  <Formula> (1,077)
C33H33N9O2

>  <MolWeight> (1,077)
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>  <Cat> (1,077)
S7101

>  <Name> (1,077)
SCH772984

>  <Synonyms> (1,077)
N/A

>  <Target> (1,077)
ERK

>  <Form> (1,077)
free base

>  <CAS> (1,077)
942183-80-4

>  <URL> (1,077)
http://www.selleckchem.com/products/sch772984.html

$$$$

csChFnd80/01152511372D

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>  <Mol_ID> (1,078)
6839

>  <Formula> (1,078)
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>  <MolWeight> (1,078)
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>  <Cat> (1,078)
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>  <Name> (1,078)
Encorafenib (LGX818)

>  <Synonyms> (1,078)
N/A

>  <Target> (1,078)
Raf

>  <Form> (1,078)
free base

>  <CAS> (1,078)
1269440-17-6

>  <URL> (1,078)
http://www.selleckchem.com/products/lgx818.html

$$$$

csChFnd80/01152511372D

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>  <Mol_ID> (1,079)
6840

>  <Formula> (1,079)
C17H19F3N6O

>  <MolWeight> (1,079)
380.3675696

>  <Cat> (1,079)
S8162

>  <Name> (1,079)
Upadacitinib (ABT-494)

>  <Synonyms> (1,079)
N/A

>  <Target> (1,079)
JAK

>  <Form> (1,079)
free base

>  <CAS> (1,079)
1310726-60-3

>  <URL> (1,079)
http://www.selleckchem.com/products/upadacitinib.html

$$$$

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N/A

>  <Target> (1,080)
CDK

>  <Form> (1,080)
free base

>  <CAS> (1,080)
2057509-72-3

>  <URL> (1,080)
http://www.selleckchem.com/products/azd4573.html

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6848

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>  <Target> (1,081)
IFN,Interleukins,JAK

>  <Form> (1,081)
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>  <CAS> (1,081)
1609392-27-9

>  <URL> (1,081)
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>  <Mol_ID> (1,082)
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>  <Formula> (1,082)
C11H8N2O4

>  <MolWeight> (1,082)
232.19222

>  <Cat> (1,082)
S7614

>  <Name> (1,082)
MHY-1685

>  <Target> (1,082)
mTOR

>  <Form> (1,082)
Free base

>  <CAS> (1,082)
27406-31-1

>  <URL> (1,082)
http://www.selleckchem.com/products/mhy-1685.html

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>  <Formula> (1,083)
C19H21ClF3N5O2

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SAR405

>  <Synonyms> (1,083)
N/A

>  <Target> (1,083)
Autophagy,PI3K

>  <Form> (1,083)
Free base

>  <CAS> (1,083)
1523406-39-4

>  <URL> (1,083)
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>  <Formula> (1,084)
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>  <MolWeight> (1,084)
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TGF-beta/Smad

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>  <CAS> (1,084)
879487-87-3

>  <URL> (1,084)
http://www.selleckchem.com/products/r-268712.html

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M  END
>  <Mol_ID> (1,085)
6854

>  <Formula> (1,085)
C19H15ClN4O2

>  <MolWeight> (1,085)
366.801

>  <Cat> (1,085)
S7736

>  <Name> (1,085)
MLN120B

>  <Synonyms> (1,085)
ML120B

>  <Target> (1,085)
I¦ÊB/IKK

>  <Form> (1,085)
Free base

>  <CAS> (1,085)
783348-36-7

>  <URL> (1,085)
http://www.selleckchem.com/products/mln120b.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (1,086)
6856

>  <Formula> (1,086)
C36H56O8

>  <MolWeight> (1,086)
616.82504

>  <Cat> (1,086)
S7791

>  <Name> (1,086)
Phorbol 12-myristate 13-acetate (PMA)

>  <Synonyms> (1,086)
12-O-Tetradecanoylphorbol-13-acetate,TPA, Phorbol myristate acetate

>  <Target> (1,086)
PKC,S1P Receptor

>  <Form> (1,086)
Free base

>  <CAS> (1,086)
16561-29-8

>  <URL> (1,086)
http://www.selleckchem.com/products/phorbol-12-myristate-13-acetate.html

$$$$

csChFnd80/01152511372D

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>  <Mol_ID> (1,087)
6861

>  <Formula> (1,087)
C26H32O11

>  <MolWeight> (1,087)
520.52568

>  <Cat> (1,087)
S7956

>  <Name> (1,087)
Brusatol

>  <Synonyms> (1,087)
NSC 172924

>  <Target> (1,087)
Nrf2

>  <Form> (1,087)
Free base

>  <CAS> (1,087)
14907-98-3

>  <URL> (1,087)
http://www.selleckchem.com/products/brusatol.html

$$$$

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M  END
>  <Mol_ID> (1,088)
6862

>  <Formula> (1,088)
C23H24ClN5O

>  <MolWeight> (1,088)
421.92256

>  <Cat> (1,088)
S7981

>  <Name> (1,088)
CCT251545

>  <Synonyms> (1,088)
N/A

>  <Target> (1,088)
CDK,Wnt/beta-catenin

>  <Form> (1,088)
Free base

>  <CAS> (1,088)
1661839-45-7

>  <URL> (1,088)
http://www.selleckchem.com/products/cct251545.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (1,089)
6869

>  <Formula> (1,089)
C42H70O11

>  <MolWeight> (1,089)
750.9986

>  <Cat> (1,089)
S8129

>  <Name> (1,089)
Salinomycin (from Streptomyces albus)

>  <Synonyms> (1,089)
Coxistac, Bio-cox, Procoxacin

>  <Target> (1,089)
Wnt/beta-catenin

>  <Form> (1,089)
Free base

>  <CAS> (1,089)
53003-10-4

>  <URL> (1,089)
http://www.selleckchem.com/products/salinomycin.html

$$$$

csChFnd80/01152511372D

 34 37  0  0  0  0  0  0  0  0999 V2000
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    3.5441    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3096    2.9936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5441    5.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3967    2.8959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.6092    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6092    4.9959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,090)
6873

>  <Formula> (1,090)
C19H20F3N5O5S2

>  <MolWeight> (1,090)
519.5178096

>  <Cat> (1,090)
S8341

>  <Name> (1,090)
TAK-243 (MLN7243)

>  <Synonyms> (1,090)
N/A

>  <Target> (1,090)
Apoptosis related,E1 Activating,NF-¦ÊB

>  <Form> (1,090)
Free base

>  <CAS> (1,090)
1450833-55-2

>  <URL> (1,090)
http://www.selleckchem.com/products/tak-243-mln243.html

$$$$

csChFnd80/01152511372D

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 14  1  1  6  0  0  0
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 19  3  1  6  0  0  0
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  4  6  2  0  0  0  0
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  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
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  8 12  1  0  0  0  0
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 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
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 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,091)
6875

>  <Formula> (1,091)
C21H21N5O2

>  <MolWeight> (1,091)
375.42374

>  <Cat> (1,091)
S8392

>  <Name> (1,091)
NCB-0846

>  <Synonyms> (1,091)
N/A

>  <Target> (1,091)
MAP4K,Wnt/beta-catenin

>  <Form> (1,091)
Free base

>  <CAS> (1,091)
1792999-26-8

>  <URL> (1,091)
http://www.selleckchem.com/products/ncb-0846.html

$$$$

csChFnd80/01152511372D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,092)
6904

>  <Formula> (1,092)
C22H20ClF3N4O3S

>  <MolWeight> (1,092)
512.9324096

>  <Cat> (1,092)
S0345

>  <Name> (1,092)
Smurf1-IN-A01

>  <Synonyms> (1,092)
A01, SMURF1 inhibitor A01

>  <Target> (1,092)
E3 Ligase

>  <Form> (1,092)
Free base

>  <CAS> (1,092)
1007647-73-5

>  <URL> (1,092)
http://www.selleckchem.com/products/smurf1-in-a01.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (1,093)
6910

>  <Formula> (1,093)
C21H18ClFN4O4

>  <MolWeight> (1,093)
444.8434232

>  <Cat> (1,093)
S0437

>  <Name> (1,093)
SAR-20347

>  <Synonyms> (1,093)
N/A

>  <Target> (1,093)
IFN,Interleukins,JAK

>  <Form> (1,093)
Free base

>  <CAS> (1,093)
1450881-55-6

>  <URL> (1,093)
http://www.selleckchem.com/products/sar-20347.html

$$$$

csChFnd80/01152511372D

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>  <Mol_ID> (1,094)
6916

>  <Formula> (1,094)
C28H36N4O6S2

>  <MolWeight> (1,094)
588.73864

>  <Cat> (1,094)
S0733

>  <Name> (1,094)
Tegatrabetan (BC-2059)

>  <Synonyms> (1,094)
N/A

>  <Target> (1,094)
Wnt/beta-catenin

>  <Form> (1,094)
Free base

>  <CAS> (1,094)
1227637-23-1

>  <URL> (1,094)
http://www.selleckchem.com/products/tegatrabetan.html

$$$$

csChFnd80/01152511372D

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>  <Formula> (1,095)
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>  <MolWeight> (1,095)
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>  <Cat> (1,095)
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>  <Name> (1,095)
ASTX-029

>  <Synonyms> (1,095)
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>  <Target> (1,095)
ERK

>  <Form> (1,095)
Free base

>  <CAS> (1,095)
2095719-92-7

>  <URL> (1,095)
http://www.selleckchem.com/products/astx-029.html

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csChFnd80/01152511372D

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6932

>  <Formula> (1,096)
C22H20F5N3O3

>  <MolWeight> (1,096)
469.404516

>  <Cat> (1,096)
S1575

>  <Name> (1,096)
RO4929097

>  <Synonyms> (1,096)
RG-4733

>  <Target> (1,096)
Beta Amyloid,Notch,Secretase

>  <Form> (1,096)
Free base

>  <CAS> (1,096)
847925-91-1

>  <URL> (1,096)
http://www.selleckchem.com/products/RO4929097.html

$$$$

csChFnd80/01152511372D

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6940

>  <Formula> (1,097)
C23H24O8

>  <MolWeight> (1,097)
428.43186

>  <Cat> (1,097)
S2758

>  <Name> (1,097)
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>  <Synonyms> (1,097)
SL-2052, BRN 0067676, NSC 627609

>  <Target> (1,097)
ATM/ATR,Autophagy,Autophagy,DNA-PK,PI3K,PLK

>  <Form> (1,097)
Free base

>  <CAS> (1,097)
19545-26-7

>  <URL> (1,097)
http://www.selleckchem.com/products/wortmannin.html

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>  <Mol_ID> (1,098)
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>  <Formula> (1,098)
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>  <MolWeight> (1,098)
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>  <Cat> (1,098)
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>  <Name> (1,098)
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>  <Synonyms> (1,098)
N/A

>  <Target> (1,098)
Notch

>  <Form> (1,098)
Free base

>  <CAS> (1,098)
2682114-39-0

>  <URL> (1,098)
http://www.selleckchem.com/products/rin1.html

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M  END
>  <Mol_ID> (1,099)
6967

>  <Formula> (1,099)
C23H18N2O2

>  <MolWeight> (1,099)
354.40122

>  <Cat> (1,099)
S6036

>  <Name> (1,099)
ER-000444793

>  <Synonyms> (1,099)
N/A

>  <Target> (1,099)
Mitochondrial Metabolism

>  <Form> (1,099)
Free base

>  <CAS> (1,099)
792957-74-5

>  <URL> (1,099)
http://www.selleckchem.com/products/er-000444793.html

$$$$

csChFnd80/01152511372D

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>  <Mol_ID> (1,100)
6972

>  <Formula> (1,100)
C26H22FN7O3

>  <MolWeight> (1,100)
499.4963832

>  <Cat> (1,100)
S6621

>  <Name> (1,100)
CCG215022

>  <Synonyms> (1,100)
N/A

>  <Target> (1,100)
GRK

>  <Form> (1,100)
Free base

>  <CAS> (1,100)
1813527-81-9

>  <URL> (1,100)
http://www.selleckchem.com/products/ccg215022.html

$$$$

csChFnd80/01152511372D

 36 41  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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>  <Mol_ID> (1,101)
6975

>  <Formula> (1,101)
C28H28FN5OS

>  <MolWeight> (1,101)
501.6182232

>  <Cat> (1,101)
S6668

>  <Name> (1,101)
NVS-ZP7-4

>  <Synonyms> (1,101)
N/A

>  <Target> (1,101)
Notch,Others

>  <Form> (1,101)
Free base

>  <CAS> (1,101)
2349367-89-9

>  <URL> (1,101)
http://www.selleckchem.com/products/nvs-zp7-4.html

$$$$

csChFnd80/01152511372D

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 17  8  2  0  0  0  0
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M  END
>  <Mol_ID> (1,102)
6985

>  <Formula> (1,102)
C18H16FN3O

>  <MolWeight> (1,102)
309.3375432

>  <Cat> (1,102)
S6789

>  <Name> (1,102)
JAK Inhibitor I (Pyridone 6)

>  <Synonyms> (1,102)
CMP 6, Compound 6

>  <Target> (1,102)
JAK

>  <Form> (1,102)
Free base

>  <CAS> (1,102)
457081-03-7

>  <URL> (1,102)
http://www.selleckchem.com/products/jak-inhibitor-i.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (1,103)
6993

>  <Formula> (1,103)
C26H42N6O12S2

>  <MolWeight> (1,103)
694.77468

>  <Cat> (1,103)
S6961

>  <Name> (1,103)
Foxy-5

>  <Synonyms> (1,103)
N/A

>  <Target> (1,103)
Wnt/beta-catenin

>  <Form> (1,103)
Free base

>  <CAS> (1,103)
881188-51-8

>  <URL> (1,103)
http://www.selleckchem.com/products/foxy5.html

$$$$

csChFnd80/01152511372D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,104)
7001

>  <Formula> (1,104)
C21H18ClFN6O2

>  <MolWeight> (1,104)
440.8580232

>  <Cat> (1,104)
S7554

>  <Name> (1,104)
Ravoxertinib (GDC-0994)

>  <Synonyms> (1,104)
N/A

>  <Target> (1,104)
ERK

>  <Form> (1,104)
Free base

>  <CAS> (1,104)
1453848-26-4

>  <URL> (1,104)
http://www.selleckchem.com/products/gdc-0994.html

$$$$

csChFnd80/01152511372D

 36 40  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,105)
7008

>  <Formula> (1,105)
C24H24F2N8O2

>  <MolWeight> (1,105)
494.4965664

>  <Cat> (1,105)
S8708

>  <Name> (1,105)
AZD0364 (ATG-017)

>  <Synonyms> (1,105)
N/A

>  <Target> (1,105)
ERK

>  <Form> (1,105)
Free base

>  <CAS> (1,105)
2097416-76-5

>  <URL> (1,105)
http://www.selleckchem.com/products/azd0364.html

$$$$

csChFnd80/01152511372D

 37 41  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,106)
7029

>  <Formula> (1,106)
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>  <MolWeight> (1,106)
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>  <Cat> (1,106)
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>  <Name> (1,106)
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>  <Synonyms> (1,106)
N/A

>  <Target> (1,106)
ERK

>  <Form> (1,106)
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>  <CAS> (1,106)
2307249-33-6

>  <URL> (1,106)
http://www.selleckchem.com/products/bay-885.html

$$$$

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7044

>  <Formula> (1,107)
C33H35N6O7P

>  <MolWeight> (1,107)
658.640761

>  <Cat> (1,107)
S8968

>  <Name> (1,107)
PRI-724

>  <Synonyms> (1,107)
C-82 prodrug, ICG-001 analog

>  <Target> (1,107)
Epigenetic Reader Domain,Wnt/beta-catenin

>  <Form> (1,107)
Free base

>  <CAS> (1,107)
1422253-38-0

>  <URL> (1,107)
http://www.selleckchem.com/products/pri-724.html

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7053

>  <Formula> (1,108)
C20H23N3O

>  <MolWeight> (1,108)
321.41612

>  <Cat> (1,108)
S9638

>  <Name> (1,108)
BRD0705

>  <Synonyms> (1,108)
N/A

>  <Target> (1,108)
GSK-3

>  <Form> (1,108)
Free base

>  <CAS> (1,108)
2056261-41-5

>  <URL> (1,108)
http://www.selleckchem.com/products/brd0705.html

$$$$

csChFnd80/01152511372D

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7057

>  <Formula> (1,109)
C20H17N9

>  <MolWeight> (1,109)
383.40928

>  <Cat> (1,109)
S9676

>  <Name> (1,109)
Ropsacitinib (PF-06826647)

>  <Synonyms> (1,109)
Tyk2-IN-8, compound 10

>  <Target> (1,109)
JAK

>  <Form> (1,109)
Free base

>  <CAS> (1,109)
2127109-84-4

>  <URL> (1,109)
http://www.selleckchem.com/products/pf-06826647.html

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>  <Cat> (1,118)
E2823

>  <Name> (1,118)
PIK-108

>  <Target> (1,118)
PI3K

>  <Form> (1,118)
Free base

>  <CAS> (1,118)
901398-68-3

>  <URL> (1,118)
http://www.selleckchem.com/products/pik-108.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (1,119)
7177

>  <Formula> (1,119)
C164H286N66O40

>  <MolWeight> (1,119)
3822.44384

>  <Cat> (1,119)
P1106

>  <Name> (1,119)
D-JNKI-1

>  <Synonyms> (1,119)
AM-111, XG-102, Brimapitide

>  <Target> (1,119)
JAK

>  <Form> (1,119)
Free base

>  <CAS> (1,119)
1445179-97-4

>  <URL> (1,119)
http://www.selleckchem.com/products/d-jnki-1.html

$$$$

csChFnd80/01152511372D

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259870-32-1

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https://www.selleckchem.com/products/way-641966.html

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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

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Hydrotropic Agents

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Free base

>  <CAS> (1,125)
65162-13-2

>  <URL> (1,125)
https://www.selleckchem.com/products/1-methoxy-pms-.html

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7255

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C27H32N6O

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456.58258

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E1579

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PI3K

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>  <CAS> (1,126)
2919575-27-0

>  <URL> (1,126)
https://www.selleckchem.com/products/ucl-tro-1938.html

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TEAD

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>  <CAS> (1,127)
2290608-13-6

>  <URL> (1,127)
https://www.selleckchem.com/products/vt103.html

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2417718-63-7

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1202764-53-1

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https://www.selleckchem.com/products/b022.html

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Free base/ Salt

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863405-60-1

>  <URL> (1,130)
https://www.selleckchem.com/products/jw74.html

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ALK

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Salt

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1628870-27-8

>  <URL> (1,131)
https://www.selleckchem.com/products/itacnosertib.html

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874146-69-7

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    3.5000    2.6124    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,133)
7317

>  <Formula> (1,133)
C6H14O

>  <MolWeight> (1,133)
102.17476

>  <Cat> (1,133)
E4432

>  <Name> (1,133)
3,3-Dimethyl-1-butanol

>  <Synonyms> (1,133)
Neohexanol

>  <Target> (1,133)
Others

>  <Form> (1,133)
Free base

>  <CAS> (1,133)
624-95-3

>  <URL> (1,133)
https://www.selleckchem.com/products/3-3-dimethyl-1-butanol.html

$$$$

csChFnd80/01152511372D

 13 14  0  0  1  0  0  0  0  0999 V2000
    2.3437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848    0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011    3.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007    1.3793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1000    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006    2.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    2.5908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5011    3.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    0.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  6  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9  8  1  6  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,134)
7358

>  <Formula> (1,134)
C10H14O

>  <MolWeight> (1,134)
150.21756

>  <Cat> (1,134)
E4062

>  <Name> (1,134)
(?)-Myrtenal

>  <Synonyms> (1,134)
(1R)-(?)-Myrtenal

>  <Target> (1,134)
Others

>  <Form> (1,134)
free base

>  <CAS> (1,134)
18486-69-6

>  <URL> (1,134)
https://www.selleckchem.com/products/myrtenal.html

$$$$

csChFnd80/01152511372D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.4000    3.6373    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
    4.2001    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2125    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
    2.1001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    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  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,135)
7375

>  <Formula> (1,135)
C8H10O2

>  <MolWeight> (1,135)
138.1638

>  <Cat> (1,135)
E4081

>  <Name> (1,135)
1,2-Dimethoxybenzene

>  <Synonyms> (1,135)
Veratrole

>  <Target> (1,135)
Others

>  <Form> (1,135)
free base

>  <CAS> (1,135)
91-16-7

>  <URL> (1,135)
https://www.selleckchem.com/products/1-2-dimethoxybenzene.html

$$$$

csChFnd80/01152511372D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.6125    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    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    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  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,136)
7378

>  <Formula> (1,136)
C7H8O6

>  <MolWeight> (1,136)
188.13482

>  <Cat> (1,136)
E4084

>  <Name> (1,136)
Gallic acid (hydrate)

>  <Synonyms> (1,136)
3,4,5-Trihydroxybenzoic acid

>  <Target> (1,136)
COX

>  <Form> (1,136)
hydrate

>  <CAS> (1,136)
5995-86-8

>  <URL> (1,136)
https://www.selleckchem.com/products/gallic-acid-hydrate.html

$$$$

csChFnd80/01152511372D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.1001    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002    6.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    3.6375    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
    2.8001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 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
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,137)
7381

>  <Formula> (1,137)
C11H12O4

>  <MolWeight> (1,137)
208.21058

>  <Cat> (1,137)
E4088

>  <Name> (1,137)
(E)-3,4-Dimethoxycinnamic acid

>  <Synonyms> (1,137)
(E)-O-Methylferulic acid

>  <Target> (1,137)
ROS

>  <Form> (1,137)
acid

>  <CAS> (1,137)
14737-89-4

>  <URL> (1,137)
https://www.selleckchem.com/products/e-3-4-dimethoxycinnamic-acid.html

$$$$

csChFnd80/01152511372D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0620    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.3999    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    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,138)
7398

>  <Formula> (1,138)
C10H16

>  <MolWeight> (1,138)
136.23404

>  <Cat> (1,138)
E4110

>  <Name> (1,138)
Myrcene

>  <Synonyms> (1,138)
Myrcene

>  <Target> (1,138)
Others

>  <Form> (1,138)
free base

>  <CAS> (1,138)
123-35-3

>  <URL> (1,138)
https://www.selleckchem.com/products/myrcene.html

$$$$
Trazodone hydrochloride.cdx
csChFnd80/01152511372D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    2.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372    3.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2181    0.8817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,139)
7409

>  <Formula> (1,139)
C19H23Cl2N5O

>  <MolWeight> (1,139)
408.32482

>  <Cat> (1,139)
S2582

>  <Name> (1,139)
Trazodone HCl

>  <Synonyms> (1,139)
AF-1161, KB-831

>  <Target> (1,139)
5-HT Receptor

>  <Form> (1,139)
Hydrochloride

>  <CAS> (1,139)
25332-39-2

>  <URL> (1,139)
http://selleckchem.com/products/trazodone-hydrochloride-desyrel.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/01152511372D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6289   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 30 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,140)
7410

>  <Formula> (1,140)
C23H14Na2O11

>  <MolWeight> (1,140)
512.3302

>  <Cat> (1,140)
S1911

>  <Name> (1,140)
Disodium Cromoglycate

>  <Synonyms> (1,140)
Gynazole ,FPL 670 (Cromolyn) Disodium,Cromolyn sodium

>  <Target> (1,140)
Calcium Channel

>  <Form> (1,140)
Disodium Salt

>  <CAS> (1,140)
15826-37-6

>  <URL> (1,140)
http://selleckchem.com/products/disodium-Cromoglycate.html

$$$$
Flubendazole.cdx
csChFnd80/01152511372D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    2.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  4  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,141)
7412

>  <Formula> (1,141)
C16H12FN3O3

>  <MolWeight> (1,141)
313.2831832

>  <Cat> (1,141)
S1837

>  <Name> (1,141)
Flubendazole

>  <Synonyms> (1,141)
Flumoxanal, NSC 313680

>  <Target> (1,141)
Autophagy,Parasite

>  <Form> (1,141)
free base

>  <CAS> (1,141)
31430-15-6

>  <URL> (1,141)
http://selleckchem.com/products/flubendazole-flutelmium.html

$$$$
Nefopam HCl.cdx
csChFnd80/01152511372D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    1.2889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    2.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    4.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    4.6688    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809    5.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    7.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974    8.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    8.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    7.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    6.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2246    3.6497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  2  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,142)
7420

>  <Formula> (1,142)
C17H20ClNO

>  <MolWeight> (1,142)
289.7998

>  <Cat> (1,142)
S4180

>  <Name> (1,142)
Nefopam HCl

>  <Synonyms> (1,142)
Fenazoxine hydrochloride

>  <Target> (1,142)
Sodium Channel

>  <Form> (1,142)
Hydrochloride

>  <CAS> (1,142)
23327-57-3

>  <URL> (1,142)
http://selleckchem.com/products/nefopam-hcl.html

$$$$
Sodium ascorbate.cdx
csChFnd80/01152511372D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    3.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,143)
7423

>  <Formula> (1,143)
C6H10NaO6

>  <MolWeight> (1,143)
201.12977

>  <Cat> (1,143)
S4245

>  <Name> (1,143)
Sodium ascorbate

>  <Synonyms> (1,143)
Sodium Vitamin C

>  <Target> (1,143)
Vitamin

>  <Form> (1,143)
Sodium Salt

>  <CAS> (1,143)
134-03-2

>  <URL> (1,143)
http://selleckchem.com/products/sodium-ascorbate.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/01152511372D

 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
    0.0000    2.0976    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3 10  2  0  0  0  0
  6 11  1  6  0  0  0
  7 12  2  0  0  0  0
  1  2  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,144)
7432

>  <Formula> (1,144)
C5H6Na2O5

>  <MolWeight> (1,144)
192.07768

>  <Cat> (1,144)
S7873

>  <Name> (1,144)
Disodium (R)-2-Hydroxyglutarate

>  <Synonyms> (1,144)
D-¦Á-Hydroxyglutaric acid disodium

>  <Target> (1,144)
ROS

>  <Form> (1,144)
disodium salt

>  <CAS> (1,144)
103404-90-6

>  <URL> (1,144)
http://selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/01152511372D

 81 89  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9000    0.0000 Na  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
    7.2746    4.2000    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
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  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
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,145)
7437

>  <Formula> (1,145)
C54H83NaO23

>  <MolWeight> (1,145)
1123.21279

>  <Cat> (1,145)
S3770

>  <Name> (1,145)
Sodium Aescinate

>  <Synonyms> (1,145)
Escin sodium salt

>  <Target> (1,145)
NF-¦ÊB

>  <Form> (1,145)
sodium salt

>  <CAS> (1,145)
20977-05-3

>  <URL> (1,145)
http://selleckchem.com/products/sodium-aescinate.html

$$$$
S3753 L-Leucine.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (1,146)
7439

>  <Formula> (1,146)
C6H13NO2

>  <MolWeight> (1,146)
131.17292

>  <Cat> (1,146)
S3753

>  <Name> (1,146)
L-Leucine

>  <Synonyms> (1,146)
(S)-Leucine, Leu

>  <Target> (1,146)
mTOR

>  <Form> (1,146)
free base

>  <CAS> (1,146)
61-90-5

>  <URL> (1,146)
http://selleckchem.com/products/l-leucine.html

$$$$
Minocycline hydrochloride.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (1,147)
7447

>  <Formula> (1,147)
C23H28ClN3O7

>  <MolWeight> (1,147)
493.93732

>  <Cat> (1,147)
S4226

>  <Name> (1,147)
Minocycline (CL 59806) HCl

>  <Synonyms> (1,147)
Minocin

>  <Target> (1,147)
Antibiotics

>  <Form> (1,147)
Hydrochloride

>  <CAS> (1,147)
13614-98-7

>  <URL> (1,147)
http://selleckchem.com/products/minocycline-hcl.html

$$$$
purmorphamine.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (1,148)
7451

>  <Formula> (1,148)
C31H32N6O2

>  <MolWeight> (1,148)
520.62478

>  <Cat> (1,148)
S3042

>  <Name> (1,148)
Purmorphamine

>  <Synonyms> (1,148)
Shh Signaling Antagonist VI

>  <Target> (1,148)
Autophagy,Hedgehog/Smoothened

>  <Form> (1,148)
Free Base

>  <CAS> (1,148)
483367-10-8

>  <URL> (1,148)
http://selleckchem.com/products/purmorphamine.html

$$$$
XL388.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (1,149)
7453

>  <Formula> (1,149)
C23H22FN3O4S

>  <MolWeight> (1,149)
455.5018832

>  <Cat> (1,149)
S7035

>  <Name> (1,149)
XL388

>  <Synonyms> (1,149)
N/A

>  <Target> (1,149)
mTOR

>  <Form> (1,149)
free base

>  <CAS> (1,149)
1251156-08-7

>  <URL> (1,149)
http://selleckchem.com/products/xl388.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/01152511372D

 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
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M  END
>  <Mol_ID> (1,150)
7454

>  <Formula> (1,150)
C24H27Cl2N5O

>  <MolWeight> (1,150)
472.41008

>  <Cat> (1,150)
S7306

>  <Name> (1,150)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (1,150)
BML-275 2HCl,Compound C 2HCl

>  <Target> (1,150)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (1,150)
Dihydrochloride

>  <CAS> (1,150)
1219168-18-9

>  <URL> (1,150)
http://selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
LDN193189 HCl.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (1,151)
7463

>  <Formula> (1,151)
C25H23ClN6

>  <MolWeight> (1,151)
442.94332

>  <Cat> (1,151)
S7507

>  <Name> (1,151)
LDN-193189 2HCl

>  <Synonyms> (1,151)
DM-3189 2HCl

>  <Target> (1,151)
TGF-beta/Smad

>  <Form> (1,151)
Hydrochloride

>  <CAS> (1,151)
1435934-00-1

>  <URL> (1,151)
http://selleckchem.com/products/ldn-193189-2hcl.html

$$$$
IWP-2.cdx
csChFnd80/01152511372D

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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 13 21  2  0  0  0  0
 14 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 22  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,152)
7466

>  <Formula> (1,152)
C22H18N4O2S3

>  <MolWeight> (1,152)
466.59892

>  <Cat> (1,152)
S7085

>  <Name> (1,152)
IWP-2

>  <Synonyms> (1,152)
N/A

>  <Target> (1,152)
Casein Kinase,Wnt/beta-catenin

>  <Form> (1,152)
Free Base

>  <CAS> (1,152)
686770-61-6

>  <URL> (1,152)
http://selleckchem.com/products/iwp-2.html

$$$$
Dorsomorphin.cdx
csChFnd80/01152511372D

 30 34  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 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
   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
   13.3368    2.8000    0.0000 N   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
   12.1244    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
   14.6683    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0994    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4688    6.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9014    7.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9646    8.6224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5952    8.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1626    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,153)
7486

>  <Formula> (1,153)
C24H25N5O

>  <MolWeight> (1,153)
399.4882

>  <Cat> (1,153)
S7840

>  <Name> (1,153)
Dorsomorphin (Compound C)

>  <Synonyms> (1,153)
BML-275,Compound C

>  <Target> (1,153)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (1,153)
Free Base

>  <CAS> (1,153)
866405-64-3

>  <URL> (1,153)
http://selleckchem.com/products/dorsomorphin.html

$$$$

csChFnd80/01152511372D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6374    1.4000    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
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  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
    2.4248    2.1001    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
    2.4248    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
    1.2124    4.2000    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
    7.2747    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5001    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  6  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,154)
7516

>  <Formula> (1,154)
C15H12O2

>  <MolWeight> (1,154)
224.25458

>  <Cat> (1,154)
E4162

>  <Name> (1,154)
Dibenzoylmethane

>  <Synonyms> (1,154)
1,3-Diphenylpropane-1,3-dione

>  <Target> (1,154)
Nrf2

>  <Form> (1,154)
acid

>  <CAS> (1,154)
120-46-7

>  <URL> (1,154)
https://www.selleckchem.com/products/dibenzoylmethane.html

$$$$

csChFnd80/01152511372D

  6  5  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
    1.2125    2.1000    0.0000 N   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    0.0000    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
    4.8499    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
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,155)
7577

>  <Formula> (1,155)
C3H8N2S

>  <MolWeight> (1,155)
104.17402

>  <Cat> (1,155)
E4233

>  <Name> (1,155)
N,N'-Dimethylthiourea

>  <Synonyms> (1,155)
DMTU

>  <Target> (1,155)
ROS

>  <Form> (1,155)
free base

>  <CAS> (1,155)
534-13-4

>  <URL> (1,155)
https://www.selleckchem.com/products/n-n-dimethylthiourea.html

$$$$

csChFnd80/01152511372D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    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
    0.0000    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7624    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5001    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
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5001    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    2.1001    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 10  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
  5 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 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
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,156)
7584

>  <Formula> (1,156)
C14H22O

>  <MolWeight> (1,156)
206.32388

>  <Cat> (1,156)
E4240

>  <Name> (1,156)
3,5-Di-tert-butylphenol

>  <Target> (1,156)
ROS

>  <Form> (1,156)
free base

>  <CAS> (1,156)
1138-52-9

>  <URL> (1,156)
https://www.selleckchem.com/products/3-5-di-tert-butylphenol.html

$$$$

csChFnd80/01152511372D

 18 19  0  0  1  0  0  0  0  0999 V2000
    4.8497    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 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
    1.2123    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
    3.6373    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.2000    0.0000 C   0  0  2  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
    1.2123    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8999    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
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  1 13  1  0  0  0  0
  8  2  1  1  0  0  0
 10  3  1  6  0  0  0
  4  5  1  0  0  0  0
 11  4  1  6  0  0  0
 12  6  1  1  0  0  0
  7  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
 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
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,157)
7618

>  <Formula> (1,157)
C12H16O6

>  <MolWeight> (1,157)
256.25184

>  <Cat> (1,157)
E4284

>  <Name> (1,157)
Phenyl-¦Â-D-glucopyranoside

>  <Synonyms> (1,157)
Phenyl-¦Â-D-glucopyranoside

>  <Target> (1,157)
Others

>  <Form> (1,157)
free base

>  <CAS> (1,157)
1464-44-4

>  <URL> (1,157)
https://www.selleckchem.com/products/phenyl-beta-d-glucopyranoside.html

$$$$

csChFnd80/01152511372D

 14 14  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
    6.3000    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8499    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
    1.4000    4.8499    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
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6374    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
    1.4000    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  9  1  0  0  0  0
  2  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  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> (1,158)
7646

>  <Formula> (1,158)
C10H12O4

>  <MolWeight> (1,158)
196.19988

>  <Cat> (1,158)
E4323

>  <Name> (1,158)
Atraric acid

>  <Synonyms> (1,158)
Atraric acid

>  <Target> (1,158)
Androgen Receptor;phosphatase

>  <Form> (1,158)
Acid

>  <CAS> (1,158)
4707-47-5

>  <URL> (1,158)
https://www.selleckchem.com/products/atraric-acid.html

$$$$

csChFnd80/01152511372D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6374    1.4000    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
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   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
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    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
    1.2124    4.2000    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
    7.2747    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 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  CFW   0 B_NG_STER 3
M  END
>  <Mol_ID> (1,159)
7657

>  <Formula> (1,159)
C15H12O2

>  <MolWeight> (1,159)
224.25458

>  <Cat> (1,159)
E4336

>  <Name> (1,159)
2-Hydroxychalcone

>  <Synonyms> (1,159)
2-Hydroxychalcone

>  <Target> (1,159)
Others

>  <Form> (1,159)
free base

>  <CAS> (1,159)
644-78-0

>  <URL> (1,159)
https://www.selleckchem.com/products/2-hydroxychalcone.html

$$$$

csChFnd80/01152511372D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.2746    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
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    4.8498    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9120    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 12  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
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
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 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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,160)
7684

>  <Formula> (1,160)
C18H19NO4

>  <MolWeight> (1,160)
313.34776

>  <Cat> (1,160)
E4376

>  <Name> (1,160)
Kresoxim-Methyl

>  <Synonyms> (1,160)
Kresoxim-Methyl

>  <Target> (1,160)
Others

>  <Form> (1,160)
free base

>  <CAS> (1,160)
143390-89-0

>  <URL> (1,160)
https://www.selleckchem.com/products/kresoxim-methyl.html

$$$$

csChFnd80/01152511372D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8999    4.8499    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
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    4.8999    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  2  0  0  0  0
  2  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,161)
7728

>  <Formula> (1,161)
C10H6ClNO2

>  <MolWeight> (1,161)
207.61314

>  <Cat> (1,161)
E4427

>  <Name> (1,161)
Ginkgolide K

>  <Target> (1,161)
AMPK

>  <Form> (1,161)
free base

>  <CAS> (1,161)
2797-51-5

>  <URL> (1,161)
https://www.selleckchem.com/products/ginkgolide-k.html

$$$$

csChFnd80/01152511372D

 13 12  0  0  0  0  0  0  0  0999 V2000
    6.0620    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  3  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  CFW   5 B_NG_STER 3
M  END
>  <Mol_ID> (1,162)
7730

>  <Formula> (1,162)
C10H18O3

>  <MolWeight> (1,162)
186.24812

>  <Cat> (1,162)
E4433

>  <Name> (1,162)
(E£¬Z)-10-hydroxydec-2-enoic acid

>  <Synonyms> (1,162)
Queen Bee Acid; (E)-10-Hydroxy-2-decenoic acid

>  <Target> (1,162)
Others

>  <Form> (1,162)
acid

>  <CAS> (1,162)
765-01-5

>  <URL> (1,162)
https://www.selleckchem.com/products/royal-jelly-acid.html

$$$$

csChFnd80/01152511372D

 28 30  0  0  1  0  0  0  0  0999 V2000
   10.9120    2.8000    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
   10.9120    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.7368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9492    4.9000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
 14  1  1  1  0  0  0
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  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  3  0  0  0  0
  7  8  2  0  0  0  0
 15  7  1  1  0  0  0
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 11 16  1  0  0  0  0
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 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 16  1  0  0  0  0
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 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,163)
7748

>  <Formula> (1,163)
C22H19Br2NO3

>  <MolWeight> (1,163)
505.19916

>  <Cat> (1,163)
E4484

>  <Name> (1,163)
Deltamethrin

>  <Synonyms> (1,163)
Deltamethrin

>  <Target> (1,163)
Others

>  <Form> (1,163)
free base

>  <CAS> (1,163)
52918-63-5

>  <URL> (1,163)
https://www.selleckchem.com/products/deltamethrin.html

$$$$

csChFnd80/01152511372D

 37 40  0  0  1  0  0  0  0  0999 V2000
    7.4210    6.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0311    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2435    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,164)
7766

>  <Formula> (1,164)
C26H43NO5

>  <MolWeight> (1,164)
449.62332

>  <Cat> (1,164)
E4508

>  <Name> (1,164)
GLYCODEOXYCHOLIC ACID

>  <Synonyms> (1,164)
GLYCODEOXYCHOLIC ACID

>  <Target> (1,164)
Others

>  <Form> (1,164)
Acid

>  <CAS> (1,164)
360-65-6

>  <URL> (1,164)
https://www.selleckchem.com/products/glycodeoxycholic-acid.html

$$$$

csChFnd80/01152511372D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 N   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 C   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  1  0  0  0  0
  1  5  2  0  0  0  0
M  END
>  <Mol_ID> (1,165)
7768

>  <Formula> (1,165)
C3H9NO

>  <MolWeight> (1,165)
75.10966

>  <Cat> (1,165)
E4512

>  <Name> (1,165)
Trimethylamine N-oxide

>  <Target> (1,165)
ROS/NLRP3

>  <Form> (1,165)
free base

>  <CAS> (1,165)
1184-78-7

>  <URL> (1,165)
https://www.selleckchem.com/products/trimethylamine-n-oxide.html

$$$$

csChFnd80/01152511372D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    3.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1163    1.4845    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
    2.4248    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,166)
7788

>  <Formula> (1,166)
C10H14O

>  <MolWeight> (1,166)
150.21756

>  <Cat> (1,166)
E4534

>  <Name> (1,166)
Safranal

>  <Synonyms> (1,166)
Safranal

>  <Target> (1,166)
Antioxidant

>  <Form> (1,166)
free base

>  <CAS> (1,166)
116-26-7

>  <URL> (1,166)
https://www.selleckchem.com/products/safranal.html

$$$$

csChFnd80/01152511372D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.4000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
 11 19  1  0  0  0  0
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 16 17  2  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> (1,167)
7809

>  <Formula> (1,167)
C14H18N2O5

>  <MolWeight> (1,167)
294.30312

>  <Cat> (1,167)
E4558

>  <Name> (1,167)
Musk ketone

>  <Synonyms> (1,167)
Musk ketone

>  <Target> (1,167)
Others

>  <Form> (1,167)
free base

>  <CAS> (1,167)
81-14-1

>  <URL> (1,167)
https://www.selleckchem.com/products/musk-ketone.html

$$$$

csChFnd80/01152511372D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2744    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
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 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,168)
7835

>  <Formula> (1,168)
C13H11N5O3

>  <MolWeight> (1,168)
285.25814

>  <Cat> (1,168)
E0441

>  <Name> (1,168)
NK-252

>  <Target> (1,168)
Nrf2

>  <Form> (1,168)
free base

>  <CAS> (1,168)
1414963-82-8

>  <URL> (1,168)
https://www.selleckchem.com/products/nk-252.html

$$$$

csChFnd80/01152511372D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    6.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
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 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
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 18 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,169)
7836

>  <Formula> (1,169)
C21H21NO4

>  <MolWeight> (1,169)
351.39574

>  <Cat> (1,169)
E0443

>  <Name> (1,169)
LDC195943 (IMT1)

>  <Synonyms> (1,169)
IMT1

>  <Target> (1,169)
DNA/RNA Synthesis

>  <Form> (1,169)
free base

>  <CAS> (1,169)
2304621-31-4

>  <URL> (1,169)
https://www.selleckchem.com/products/ldc195943-imt1.html

$$$$

csChFnd80/01152511372D

 21 22  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  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
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
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 18 20  2  0  0  0  0
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M  CFW   0 B_NG_STER 3
M  END
>  <Mol_ID> (1,170)
7847

>  <Formula> (1,170)
C17H17NO3

>  <MolWeight> (1,170)
283.32178

>  <Cat> (1,170)
E1216

>  <Name> (1,170)
Heclin

>  <Target> (1,170)
Others

>  <Form> (1,170)
free base

>  <CAS> (1,170)
890605-54-6

>  <URL> (1,170)
https://www.selleckchem.com/products/heclin.html

$$$$

csChFnd80/01152511372D

 22 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,171)
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CBR-470-1

>  <Target> (1,171)
phosphoglycerate kinase

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free base

>  <CAS> (1,171)
2416095-06-0

>  <URL> (1,171)
https://www.selleckchem.com/products/cbr-470-1.html

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C24H28N4O4

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ROCK

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free base

>  <CAS> (1,172)
1273579-40-0

>  <URL> (1,172)
https://www.selleckchem.com/products/chroman-1.html

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csChFnd80/01152511372D

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>  <Formula> (1,173)
C19H16N4O2S

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364.42094

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E1314

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TDI-011536

>  <Target> (1,173)
LATS Inhibitor

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free base

>  <CAS> (1,173)
2687970-96-1

>  <URL> (1,173)
https://www.selleckchem.com/products/tdi-011536.html

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csChFnd80/01152511372D

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2563855-03-6

>  <URL> (1,174)
https://www.selleckchem.com/products/k-975.html

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>  <CAS> (1,175)
1325721-55-8

>  <URL> (1,175)
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csChFnd80/01152511372D

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7882

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C16H11FN2O2S

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E1351

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NF-¦Ê¦¢ activator 1

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Compound 32

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NF-¦Ê¦¢

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free base

>  <CAS> (1,176)
2387524-59-4

>  <URL> (1,176)
https://www.selleckchem.com/products/nf-kb-activator-1.html

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csChFnd80/01152511372D

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7911

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C19H19F3N4O2S

>  <MolWeight> (1,177)
424.4399696

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E1483

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IK-930

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TEAD

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Free base

>  <CAS> (1,177)
2563892-44-2

>  <URL> (1,177)
https://www.selleckchem.com/products/ik-930.html

$$$$

csChFnd80/01152511372D

 32 35  0  0  0  0  0  0  0  0999 V2000
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7913

>  <Formula> (1,178)
C21H16F3N7O

>  <MolWeight> (1,178)
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Zamaporvint (RXC004)

>  <Target> (1,178)
Wnt/beta-catenin

>  <Form> (1,178)
Free base

>  <CAS> (1,178)
1900754-56-4

>  <URL> (1,178)
https://www.selleckchem.com/products/rxc004.html

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csChFnd80/01152511372D

  7  5  0  0  0  0  0  0  0  0999 V2000
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7953

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C3H4NaO3

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E2902

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Sodium Pyruvate

>  <Synonyms> (1,179)
Sodium 2-oxopropanoate

>  <Target> (1,179)
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Sodium

>  <CAS> (1,179)
113-24-6

>  <URL> (1,179)
https://www.selleckchem.com/products/sodium-pyruvate.html

$$$$

csChFnd80/01152511372D

 22 23  0  0  0  0  0  0  0  0999 V2000
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7982

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C16H13ClO4S

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Recilisib

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AKT

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Salt

>  <CAS> (1,180)
334969-03-8

>  <URL> (1,180)
https://www.selleckchem.com/products/recilisib.html

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csChFnd80/01152511372D

  8  8  0  0  0  0  0  0  0  0999 V2000
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8029

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C6H11NO

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E4042

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5,5-Dimethyl-1-pyrroline N-oxide

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DMPO

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>  <Mol_ID> (1,185)
8088

>  <Formula> (1,185)
C25H19NO3S

>  <MolWeight> (1,185)
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>  <Cat> (1,185)
S2638

>  <Name> (1,185)
NU7441 (KU-57788)

>  <Synonyms> (1,185)
N/A

>  <Target> (1,185)
CRISPR/Cas9,DNA-PK,mTOR,PI3K

>  <Form> (1,185)
free base

>  <CAS> (1,185)
503468-95-9

>  <URL> (1,185)
http://selleckchem.com/products/nu7441.html

$$$$
LY2109761.cdx
csChFnd80/01152511372D

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>  <Formula> (1,186)
C26H27N5O2

>  <MolWeight> (1,186)
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>  <Cat> (1,186)
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>  <Name> (1,186)
LY2109761

>  <Synonyms> (1,186)
N/A

>  <Target> (1,186)
Apoptosis related,Autophagy,TGF-beta/Smad

>  <Form> (1,186)
Free Base

>  <CAS> (1,186)
700874-71-1

>  <URL> (1,186)
http://selleckchem.com/products/ly2109761.html

$$$$
INCB28060.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (1,187)
8100

>  <Formula> (1,187)
C23H17FN6O

>  <MolWeight> (1,187)
412.4190832

>  <Cat> (1,187)
S2788

>  <Name> (1,187)
Capmatinib (INCB28060)

>  <Synonyms> (1,187)
INC280, NVP-INC280

>  <Target> (1,187)
Apoptosis related,c-Met,Wnt/beta-catenin

>  <Form> (1,187)
Free Base

>  <CAS> (1,187)
1029712-80-8

>  <URL> (1,187)
http://selleckchem.com/products/incb28060.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (1,188)
8101

>  <Formula> (1,188)
C28H62Cl8N8

>  <MolWeight> (1,188)
794.46948

>  <Cat> (1,188)
S3013

>  <Name> (1,188)
Plerixafor (AMD3100) 8HCl

>  <Synonyms> (1,188)
JM 3100 8HCl,Plerixafor Octahydrochloride,AMD3100 octahydrochloride,SID791 octahydrochloride

>  <Target> (1,188)
CXCR,HIV

>  <Form> (1,188)
Octahydrochloride

>  <CAS> (1,188)
155148-31-5

>  <URL> (1,188)
http://selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
LY364947.cdx
csChFnd80/01152511372D

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LY364947

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HTS 466284

>  <Target> (1,189)
Casein Kinase,Mixed Lineage Kinase,RIP kinase,TGF-beta/Smad

>  <Form> (1,189)
Free Base

>  <CAS> (1,189)
396129-53-6

>  <URL> (1,189)
http://selleckchem.com/products/ly364947.html

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>  <Formula> (1,190)
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S2827

>  <Name> (1,190)
Torin 1

>  <Synonyms> (1,190)
N/A

>  <Target> (1,190)
Autophagy,mTOR

>  <Form> (1,190)
Free Base

>  <CAS> (1,190)
1222998-36-8

>  <URL> (1,190)
http://selleckchem.com/products/torin-1.html

$$$$
TG 100713.cdx
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>  <Formula> (1,191)
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TG100713

>  <Synonyms> (1,191)
N/A

>  <Target> (1,191)
PI3K

>  <Form> (1,191)
Free Base

>  <CAS> (1,191)
925705-73-3

>  <URL> (1,191)
http://selleckchem.com/products/tg-100713.html

$$$$

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>  <Formula> (1,192)
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>  <MolWeight> (1,192)
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>  <Cat> (1,192)
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>  <Name> (1,192)
Ceftriaxone disodium salt hemi (heptahydrate)

>  <Synonyms> (1,192)
N/A

>  <Target> (1,192)
Antibiotics

>  <Form> (1,192)
disodium salt hemi

>  <CAS> (1,192)
104376-79-6

>  <URL> (1,192)
http://selleckchem.com/products/ceftriaxone-sodium-trihydrate.html

$$$$
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8126

>  <Formula> (1,193)
C21H46NO4P

>  <MolWeight> (1,193)
407.568001

>  <Cat> (1,193)
S3056

>  <Name> (1,193)
Miltefosine

>  <Synonyms> (1,193)
Hexadecylphosphocholine

>  <Target> (1,193)
Akt

>  <Form> (1,193)
free base

>  <CAS> (1,193)
58066-85-6

>  <URL> (1,193)
http://selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
NU7026.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (1,194)
8130

>  <Formula> (1,194)
C17H15NO3

>  <MolWeight> (1,194)
281.3059

>  <Cat> (1,194)
S2893

>  <Name> (1,194)
NU7026

>  <Synonyms> (1,194)
LY293646

>  <Target> (1,194)
Apoptosis related,DNA-PK,PI3K

>  <Form> (1,194)
Free Base

>  <CAS> (1,194)
154447-35-5

>  <URL> (1,194)
http://selleckchem.com/products/nu7026.html

$$$$
Vinpocetine.cdx
csChFnd80/01152511372D

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M  END
>  <Mol_ID> (1,195)
8138

>  <Formula> (1,195)
C22H26N2O2

>  <MolWeight> (1,195)
350.45404

>  <Cat> (1,195)
S2110

>  <Name> (1,195)
Vinpocetine

>  <Synonyms> (1,195)
RGH-4405,Ethyl apovincaminate,AY 27255

>  <Target> (1,195)
Sodium Channel

>  <Form> (1,195)
free base

>  <CAS> (1,195)
42971-09-5

>  <URL> (1,195)
http://selleckchem.com/products/vinpocetine-cavinton.html

$$$$
Plerixafor.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (1,196)
8145

>  <Formula> (1,196)
C28H54N8

>  <MolWeight> (1,196)
502.78196

>  <Cat> (1,196)
S8030

>  <Name> (1,196)
Plerixafor (AMD3100)

>  <Synonyms> (1,196)
JM 3100, SID791

>  <Target> (1,196)
CXCR,HIV

>  <Form> (1,196)
Free Base

>  <CAS> (1,196)
110078-46-1

>  <URL> (1,196)
http://selleckchem.com/products/plerixafor.html

$$$$
Mildronate.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (1,197)
8151

>  <Formula> (1,197)
C6H15N2O2+

>  <MolWeight> (1,197)
147.1955

>  <Cat> (1,197)
S4130

>  <Name> (1,197)
Mildronate

>  <Synonyms> (1,197)
Meldonium, MET-88, Quaterin

>  <Target> (1,197)
Hydroxylase

>  <Form> (1,197)
free base

>  <CAS> (1,197)
76144-81-5

>  <URL> (1,197)
http://selleckchem.com/products/mildronate.html

$$$$
untitled.cdx
csChFnd80/01152511372D

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    4.8497    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150   14.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   15.5255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533   15.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6097    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2801    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2801    3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,198)
8156

>  <Formula> (1,198)
C21H16N6O2S2

>  <MolWeight> (1,198)
448.52074

>  <Cat> (1,198)
S1118

>  <Name> (1,198)
XL147 analogue

>  <Synonyms> (1,198)
SAR245408

>  <Target> (1,198)
Apoptosis related,PI3K

>  <Form> (1,198)
Free Base

>  <CAS> (1,198)
956958-53-5

>  <URL> (1,198)
http://selleckchem.com/products/XL147.html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/01152511372D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    8.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6701    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    4.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    2.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5561    2.7012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    4.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    1.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2708    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6231    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2507    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2372    3.9529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8748    5.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895    3.5906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9888    1.1030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,199)
8158

>  <Formula> (1,199)
C16H15BrClN5O4S

>  <MolWeight> (1,199)
488.7434

>  <Cat> (1,199)
S1205

>  <Name> (1,199)
PIK-75 HCl

>  <Synonyms> (1,199)
N/A

>  <Target> (1,199)
DNA-PK,PI3K

>  <Form> (1,199)
Hydrochloride

>  <CAS> (1,199)
372196-77-5

>  <URL> (1,199)
http://selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Ellagic acid.cdx
csChFnd80/01152511372D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  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  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,200)
8164

>  <Formula> (1,200)
C14H6O8

>  <MolWeight> (1,200)
302.19264

>  <Cat> (1,200)
S1327

>  <Name> (1,200)
Ellagic acid

>  <Synonyms> (1,200)
Elagostasine, Gallogen

>  <Target> (1,200)
Topoisomerase

>  <Form> (1,200)
free base

>  <CAS> (1,200)
476-66-4

>  <URL> (1,200)
http://selleckchem.com/products/Ellagic-acid.html

$$$$
Ketoconazole.cdx
csChFnd80/01152511372D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   13.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   11.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   14.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   16.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    8.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145    8.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045    7.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6045    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7589    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6356    5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5724    6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8724    7.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,201)
8165

>  <Formula> (1,201)
C26H28Cl2N4O4

>  <MolWeight> (1,201)
531.43092

>  <Cat> (1,201)
S1353

>  <Name> (1,201)
Ketoconazole (R 41400)

>  <Synonyms> (1,201)
R 41400

>  <Target> (1,201)
Androgen Receptor,Fungal,P450 (e.g. CYP17)

>  <Form> (1,201)
free base

>  <CAS> (1,201)
65277-42-1

>  <URL> (1,201)
http://selleckchem.com/products/Ketoconazole.html

$$$$
bms-707035.cdx
csChFnd80/01152511372D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.5700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    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
 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
  1 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  1  0  0  0  0
 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> (1,202)
8166

>  <Formula> (1,202)
C18H11N3O2S

>  <MolWeight> (1,202)
333.36384

>  <Cat> (1,202)
S1360

>  <Name> (1,202)
GSK1059615

>  <Synonyms> (1,202)
N/A

>  <Target> (1,202)
mTOR,PI3K

>  <Form> (1,202)
Free Base

>  <CAS> (1,202)
958852-01-2

>  <URL> (1,202)
http://selleckchem.com/products/GSK1059615.html

$$$$
Sodium butyrate.cdx
csChFnd80/01152511372D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,203)
8183

>  <Formula> (1,203)
C4H7NaO2

>  <MolWeight> (1,203)
110.08695

>  <Cat> (1,203)
S1999

>  <Name> (1,203)
Sodium butyrate

>  <Synonyms> (1,203)
NaB, Butanoic acid sodium salt

>  <Target> (1,203)
Apoptosis related,Autophagy,HDAC

>  <Form> (1,203)
Sodium Salt

>  <CAS> (1,203)
156-54-7

>  <URL> (1,203)
http://selleckchem.com/products/Sodium-butyrate.html

$$$$
Itraconazole.cdx
csChFnd80/01152511372D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6321    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    3.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0239    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9152    1.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7360    5.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    4.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    6.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.1146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    7.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    8.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,204)
8195

>  <Formula> (1,204)
C35H38Cl2N8O4

>  <MolWeight> (1,204)
705.63342

>  <Cat> (1,204)
S2476

>  <Name> (1,204)
Itraconazole?(R 51211)

>  <Synonyms> (1,204)
R 51211

>  <Target> (1,204)
Autophagy,Fungal,Hedgehog/Smoothened,P450 (e.g. CYP17)

>  <Form> (1,204)
free base

>  <CAS> (1,204)
84625-61-6

>  <URL> (1,204)
http://selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/01152511372D

 15 14  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
    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
    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  5  0  0  0  0  0  0  0  0  0  0
   10.9362    2.0433    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  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> (1,205)
8224

>  <Formula> (1,205)
C10H9NaO4

>  <MolWeight> (1,205)
216.16583

>  <Cat> (1,205)
S4740

>  <Name> (1,205)
Sodium ferulate

>  <Synonyms> (1,205)
Ferulic acid sodium salt

>  <Target> (1,205)
5-HT Receptor

>  <Form> (1,205)
Sodium salt

>  <CAS> (1,205)
24276-84-4

>  <URL> (1,205)
http://selleckchem.com/products/ferulic-acid-sodium.html

$$$$
S4741 Danshensu.cdx
csChFnd80/01152511372D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2214    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    2.1230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1962    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175    2.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214    4.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    0.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  9  1  2  0  0  0  0
  2  6  2  0  0  0  0
  4  2  1  0  0  0  0
 12  2  1  0  0  0  0
  8  3  1  0  0  0  0
  3 13  1  6  0  0  0
 14  4  1  0  0  0  0
 10  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,206)
8225

>  <Formula> (1,206)
C9H10O5

>  <MolWeight> (1,206)
198.1727

>  <Cat> (1,206)
S4741

>  <Name> (1,206)
Danshensu

>  <Synonyms> (1,206)
Salvianic acid A

>  <Target> (1,206)
P450 (e.g. CYP17)

>  <Form> (1,206)
free base

>  <CAS> (1,206)
76822-21-4

>  <URL> (1,206)
http://selleckchem.com/products/danshensu.html

$$$$
AMD3465.cdx
csChFnd80/01152511372D

 36 32  0  0  0  0  0  0  0  0999 V2000
    4.8798    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    3.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047    2.9377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7296    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9420    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1544    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1544    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9420    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7296    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3669    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5793    1.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1667    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3753    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1640    5.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3764    6.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7725    6.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0569    5.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0468    4.7017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4406    3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2319    1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4433    0.8046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8348    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5693    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4445   24.7744    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   24.7744    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   15.0522    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   15.0522    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   24.3056   15.0522    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.7744    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  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
  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 30  1  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,207)
8226

>  <Formula> (1,207)
C24H44Br6N6

>  <MolWeight> (1,207)
896.07036

>  <Cat> (1,207)
S2879

>  <Name> (1,207)
AMD3465 hexahydrobromide

>  <Synonyms> (1,207)
N/A

>  <Target> (1,207)
CXCR

>  <Form> (1,207)
HBr

>  <CAS> (1,207)
185991-07-5, 185991-24-6 (free base)

>  <URL> (1,207)
http://selleckchem.com/products/amd3465.html

$$$$
S3620 ¦Â-Glycerophosphate (sodium salt hydrate).cdx
csChFnd80/01152511372D

 17 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5124    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
    4.8497    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   19.2304   15.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5082   15.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3693    5.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471    5.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0915    5.9431    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
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,208)
8235

>  <Formula> (1,208)
C3H17Na2O11P

>  <MolWeight> (1,208)
306.113781

>  <Cat> (1,208)
S3620

>  <Name> (1,208)
¦Â-Glycerophosphate sodium salt hydrate

>  <Synonyms> (1,208)
N/A

>  <Target> (1,208)
phosphatase

>  <Form> (1,208)
sodium salt hydrate

>  <CAS> (1,208)
13408-09-8

>  <URL> (1,208)
http://selleckchem.com/products/beta-glycerophosphate-sodium-salt-hydrate.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/01152511372D

 12 11  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
    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
    7.2746    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    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
    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
    8.4871    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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,209)
8253

>  <Formula> (1,209)
C7H14N2O3

>  <MolWeight> (1,209)
174.19766

>  <Cat> (1,209)
S3852

>  <Name> (1,209)
L-Theanine

>  <Synonyms> (1,209)
N/A

>  <Target> (1,209)
Others

>  <Form> (1,209)
free base

>  <CAS> (1,209)
3081-61-6

>  <URL> (1,209)
http://selleckchem.com/products/l-theanine.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/01152511372D

  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> (1,210)
8258

>  <Formula> (1,210)
C4H9NO2S

>  <MolWeight> (1,210)
135.18476

>  <Cat> (1,210)
S4786

>  <Name> (1,210)
S-Methyl-L-cysteine

>  <Synonyms> (1,210)
S-Methylcysteine

>  <Target> (1,210)
Others

>  <Form> (1,210)
free base

>  <CAS> (1,210)
1187-84-4

>  <URL> (1,210)
http://selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
S4770 Creatine phosphate disodium salt.cdx
csChFnd80/01152511372D

 15 12  0  0  0  0  0  0  0  0999 V2000
    7.1740    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8113    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    0.8876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3243    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2367    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.9252    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8210    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  7  1  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
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  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
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,211)
8259

>  <Formula> (1,211)
C4H8N3Na2O5P

>  <MolWeight> (1,211)
255.076721

>  <Cat> (1,211)
S4770

>  <Name> (1,211)
Creatine phosphate disodium salt

>  <Synonyms> (1,211)
Phosphocreatine disodium salt

>  <Target> (1,211)
Others

>  <Form> (1,211)
disodium salt

>  <CAS> (1,211)
922-32-7

>  <URL> (1,211)
http://selleckchem.com/products/creatine-phosphate-disodium-salt.html

$$$$
S5115 Sodium L-ascorbyl-2-phosphate.cdx
csChFnd80/01152511372D

 20 17  0  0  0  0  0  0  0  0999 V2000
    4.7611    3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    3.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    5.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    2.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    5.0829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5143    2.5760    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0767    5.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    5.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    1.2735    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    5.5489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7231    1.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2700    0.6897    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3514    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    4.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    7.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5820    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9024    0.0211    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6829    0.6064    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5646    6.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 14 16  1  0  0  0  0
  5 20  1  6  0  0  0
M  END
>  <Mol_ID> (1,212)
8261

>  <Formula> (1,212)
C6H6Na3O9P

>  <MolWeight> (1,212)
322.049511

>  <Cat> (1,212)
S5115

>  <Name> (1,212)
Sodium L-ascorbyl-2-phosphate

>  <Synonyms> (1,212)
Sodium ascorbyl monophosphate, Sodium ascorbyl phosphate

>  <Target> (1,212)
c-Met

>  <Form> (1,212)
sodium salt

>  <CAS> (1,212)
66170-10-3

>  <URL> (1,212)
http://selleckchem.com/products/sodium-l-ascorbyl-2-phosphate.html

$$$$
S3989 L-Hisidine.cdx
csChFnd80/01152511372D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.8529    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4282    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    2.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,213)
8265

>  <Formula> (1,213)
C6H9N3O2

>  <MolWeight> (1,213)
155.15456

>  <Cat> (1,213)
S3989

>  <Name> (1,213)
L-?Histidine

>  <Synonyms> (1,213)
Glyoxaline-5-alanine

>  <Target> (1,213)
Others

>  <Form> (1,213)
free base

>  <CAS> (1,213)
71-00-1

>  <URL> (1,213)
https://www.selleckchem.com/products/l-histidine.html

$$$$
bpV (HOpic).cdx
csChFnd80/01152511372D

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.5013    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    1.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    3.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2576    1.3197    0.0000 V   0  1  0  0  0  0  0  0  0  0  0  0
   18.0805    2.4523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.2576    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    4.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5740    1.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2973    0.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.8603    0.0561    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.6374    1.5568    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.5711    0.8351    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  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
  2 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,214)
8288

>  <Formula> (1,214)
C6H4K2NO8V

>  <MolWeight> (1,214)
347.23596

>  <Cat> (1,214)
S8651

>  <Name> (1,214)
bpV (HOpic)

>  <Synonyms> (1,214)
Bisperoxovanadium (HOpic)

>  <Target> (1,214)
PTEN

>  <Form> (1,214)
potassium

>  <CAS> (1,214)
722494-26-0

>  <URL> (1,214)
http://selleckchem.com/products/bpv-hopic.html

$$$$
S5137 O-Phospho-L-serine.cdx
csChFnd80/01152511372D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.3124    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  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,215)
8290

>  <Formula> (1,215)
C3H8NO6P

>  <MolWeight> (1,215)
185.072481

>  <Cat> (1,215)
S5137

>  <Name> (1,215)
O-Phospho-L-serine

>  <Synonyms> (1,215)
Dexfosfoserine

>  <Target> (1,215)
GluR

>  <Form> (1,215)
free base

>  <CAS> (1,215)
407-41-0

>  <URL> (1,215)
http://selleckchem.com/products/o-phospho-l-serine.html

$$$$
S5468 KaeMpferol-3-O-glucorhaMnoside.cdx
csChFnd80/01152511372D

 42 46  0  0  0  0  0  0  0  0999 V2000
    1.2084    7.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    5.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    7.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    8.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    5.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    7.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    8.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    4.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    7.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140    8.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7129    9.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961   10.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    9.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9213   10.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    5.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    4.2038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0709    3.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    2.1042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2740    1.3979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4951    2.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4968    3.4992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7052    4.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    0.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7034    1.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9143    3.4988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9117    2.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1233    1.3953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3426    2.0974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3435    3.4974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1249    4.2012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5510    1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1233    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    5.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5519    4.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  3 19  1  0  0  0  0
  1 20  1  0  0  0  0
  8 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  6  0  0  0
 25 29  1  6  0  0  0
 24 30  1  1  0  0  0
 26 31  1  1  0  0  0
 32 28  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 37 40  1  6  0  0  0
 36 41  1  6  0  0  0
 30 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,216)
8298

>  <Formula> (1,216)
C27H30O15

>  <MolWeight> (1,216)
594.5181

>  <Cat> (1,216)
S5468

>  <Name> (1,216)
Kaempferol-3-O-glucorhamnoside

>  <Synonyms> (1,216)
Kaempferol 3-neohesperidoside

>  <Target> (1,216)
Others

>  <Form> (1,216)
salt

>  <CAS> (1,216)
40437-72-7

>  <URL> (1,216)
http://selleckchem.com/products/kaempferol-3-o-glucorhamnoside.html

$$$$
S5516 Ellagic Acid, Dihydrate.cdx
csChFnd80/01152511372D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6391    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    5.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    6.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    3.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    7.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900    6.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7064    0.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,217)
8300

>  <Formula> (1,217)
C14H8O9

>  <MolWeight> (1,217)
320.20792

>  <Cat> (1,217)
S5516

>  <Name> (1,217)
Ellagic Acid hydrate

>  <Synonyms> (1,217)
N/A

>  <Target> (1,217)
Casein Kinase

>  <Form> (1,217)
monohydrate

>  <CAS> (1,217)
314041-08-2

>  <URL> (1,217)
http://selleckchem.com/products/ellagic-acid-hydrate.html

$$$$
S5584 Citronellol.cdx
csChFnd80/01152511372D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,218)
8307

>  <Formula> (1,218)
C10H20O

>  <MolWeight> (1,218)
156.2652

>  <Cat> (1,218)
S5584

>  <Name> (1,218)
Citronellol

>  <Synonyms> (1,218)
Dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (1,218)
Apoptosis related,Caspase,RIP kinase,ROS,TNF-alpha

>  <Form> (1,218)
free base

>  <CAS> (1,218)
106-22-9

>  <URL> (1,218)
http://selleckchem.com/products/citronellol.html

$$$$
S5588 Creatine.cdx
csChFnd80/01152511372D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,219)
8308

>  <Formula> (1,219)
C4H9N3O2

>  <MolWeight> (1,219)
131.13316

>  <Cat> (1,219)
S5588

>  <Name> (1,219)
Creatine

>  <Synonyms> (1,219)
Methylguanidoacetic acid

>  <Target> (1,219)
IFN,JAK

>  <Form> (1,219)
free base

>  <CAS> (1,219)
57-00-1

>  <URL> (1,219)
http://selleckchem.com/products/creatine.html

$$$$
S5633 L-methionine.cdx
csChFnd80/01152511372D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8508    1.3994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0636    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    1.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    3.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3994    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,220)
8314

>  <Formula> (1,220)
C5H11NO2S

>  <MolWeight> (1,220)
149.21134

>  <Cat> (1,220)
S5633

>  <Name> (1,220)
L-methionine

>  <Synonyms> (1,220)
N/A

>  <Target> (1,220)
Others

>  <Form> (1,220)
free base

>  <CAS> (1,220)
63-68-3

>  <URL> (1,220)
http://selleckchem.com/products/l-methionine.html

$$$$
S5712 Zofenopril calcium.cdx
csChFnd80/01152511372D

 59 64  0  0  0  0  0  0  0  0999 V2000
    8.4670    4.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9824    4.2335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9824    2.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4670    2.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250    4.9591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7728    4.9834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0555    4.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4423    4.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7481    2.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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8321

>  <Formula> (1,221)
C44H44CaN2O8S4

>  <MolWeight> (1,221)
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>  <Cat> (1,221)
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>  <Name> (1,221)
Zofenopril calcium

>  <Synonyms> (1,221)
SQ-26991

>  <Target> (1,221)
RAAS

>  <Form> (1,221)
calcium salt

>  <CAS> (1,221)
81938-43-4

>  <URL> (1,221)
http://selleckchem.com/products/zofenopril-calcium.html

$$$$
S9430 Tomatidine.cdx
csChFnd80/01152511372D

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>  <Mol_ID> (1,222)
8339

>  <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

$$$$

csChFnd80/01152511372D

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>  <Mol_ID> (1,223)
8343

>  <Formula> (1,223)
C6H6Br6

>  <MolWeight> (1,223)
557.53584

>  <Cat> (1,223)
S5902

>  <Name> (1,223)
1,2,3,4,5,6-Hexabromocyclohexane

>  <Synonyms> (1,223)
NSC7908

>  <Target> (1,223)
JAK

>  <Form> (1,223)
Free Base

>  <CAS> (1,223)
1837-91-8

>  <URL> (1,223)
http://www.selleckchem.com/products/hexabromocyclohexane.html

$$$$
S9054 Pectolinarin.cdx
csChFnd80/01152511372D

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    6.0462    7.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665    6.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462    6.2812    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  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 22 20  1  6  0  0  0
 19 20  1  0  0  0  0
 18 19  1  6  0  0  0
 17 31  1  1  0  0  0
 16 32  1  6  0  0  0
 15 33  1  1  0  0  0
 14 12  1  6  0  0  0
  7 12  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 34 39  2  0  0  0  0
 40 41  1  0  0  0  0
 37 40  1  0  0  0  0
  1 34  1  0  0  0  0
  6 42  1  0  0  0  0
  5 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (1,224)
8347

>  <Formula> (1,224)
C29H34O15

>  <MolWeight> (1,224)
622.57126

>  <Cat> (1,224)
S9054

>  <Name> (1,224)
Pectolinarin

>  <Synonyms> (1,224)
7-[[6-O-(6-Deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-1-(4-methoxyphenyl)-4H-1-benzopyran-4-one

>  <Target> (1,224)
Akt,Apoptosis related,Immunology & Inflammation related,Interleukins,PGES,PI3K

>  <Form> (1,224)
free base

>  <CAS> (1,224)
28978-02-1

>  <URL> (1,224)
https://www.selleckchem.com/products/pectolinarin.html

$$$$

csChFnd80/01152511372D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    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
  3  5  2  0  0  0  0
  2  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> (1,225)
8382

>  <Formula> (1,225)
C4H11N3O3

>  <MolWeight> (1,225)
149.14844

>  <Cat> (1,225)
S6023

>  <Name> (1,225)
Creatine monohydrate

>  <Synonyms> (1,225)
Methylguanidoacetic acid monohydrate

>  <Target> (1,225)
Others

>  <Form> (1,225)
monohydrate

>  <CAS> (1,225)
6020-87-7

>  <URL> (1,225)
http://www.selleck.cn/products/creatine-monohydrate.html

$$$$

csChFnd80/01152511372D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.2744    2.7999    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
    9.6993    2.7999    0.0000 C   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
   10.9115    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
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    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  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8999    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
    1.2125    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.8877    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9736    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9736    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3983    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6108    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0355    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8232    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8232    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0355    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2480    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2480    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 20 29  2  0  0  0  0
 24 29  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 32 35  1  0  0  0  0
 30 31  1  0  0  0  0
 21 30  1  0  0  0  0
  4 26  1  0  0  0  0
  5 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,226)
9678

>  <Formula> (1,226)
C29H28F3N5O2

>  <MolWeight> (1,226)
535.5601296

>  <Cat> (1,226)
S2213

>  <Name> (1,226)
AMG-47a

>  <Synonyms> (1,226)
N/A

>  <Target> (1,226)
Src

>  <Form> (1,226)
Free Base

>  <CAS> (1,226)
882663-88-9

>  <URL> (1,226)
https://www.selleckchem.com/products/amg-47a.html

$$$$

csChFnd80/01152511372D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,227)
9691

>  <Formula> (1,227)
C19H18NO4+

>  <MolWeight> (1,227)
324.35052

>  <Cat> (1,227)
S3299

>  <Name> (1,227)
Demethyleneberberine

>  <Synonyms> (1,227)
DMB

>  <Target> (1,227)
AMPK,Interleukins,NF-¦ÊB,Peroxidases,TNF-alpha

>  <Form> (1,227)
free base

>  <CAS> (1,227)
25459-91-0

>  <URL> (1,227)
http://www.selleckchem.com/products/demethyleneberberine.html

$$$$

csChFnd80/01152511372D

152158  0  0  0  0  0  0  0  0999 V2000
   13.3368   16.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   16.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.8986   28.5849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   18.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   18.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5530   17.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   20.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0318   18.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   20.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8471   22.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8832   22.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   16.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   20.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   18.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3105   17.5742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2682   20.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   22.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   22.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6045   23.0796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   24.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2560   24.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6830   20.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,228)
9697

>  <Formula> (1,228)
C97H144FN33O19S2

>  <MolWeight> (1,228)
2159.5193632

>  <Cat> (1,228)
S9665

>  <Name> (1,228)
Motixafortide (BL-8040)

>  <Synonyms> (1,228)
BKT140, TF 14016, 4-fluorobenzoyl, 4F-benzoyl-TN14003, T140

>  <Target> (1,228)
Apoptosis related,Bcl-2,CDK,CXCR,ERK,MicroRNA

>  <Form> (1,228)
free base

>  <CAS> (1,228)
664334-36-5

>  <URL> (1,228)
http://www.selleckchem.com/products/motixafortide-bl-8040-.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (1,229)
9703

>  <Formula> (1,229)
C5H6Na2O5

>  <MolWeight> (1,229)
192.07768

>  <Cat> (1,229)
S1325

>  <Name> (1,229)
L-2-Hydroxyglutaric acid disodium

>  <Synonyms> (1,229)
(S)-2-Hydroxyglutaric acid disodium, L-2-Hydroxyglutarate disodium, LGA, L-2HG

>  <Target> (1,229)
Histone Demethylase

>  <Form> (1,229)
Disodium

>  <CAS> (1,229)
63512-50-5

>  <URL> (1,229)
https://www.selleckchem.com/products/l-2-hydroxyglutaric-acid-disodium.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (1,230)
9730

>  <Formula> (1,230)
C119H206N32O35

>  <MolWeight> (1,230)
2645.10234

>  <Cat> (1,230)
S9664

>  <Name> (1,230)
Colivelin

>  <Synonyms> (1,230)
CLN

>  <Target> (1,230)
Beta Amyloid,STAT

>  <Form> (1,230)
Free Base

>  <CAS> (1,230)
867021-83-8

>  <URL> (1,230)
https://www.selleckchem.com/products/colivelin.html

$$$$

csChFnd80/01152511372D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,231)
9744

>  <Formula> (1,231)
C19H23ClFN3O4

>  <MolWeight> (1,231)
411.8550232

>  <Cat> (1,231)
S5964

>  <Name> (1,231)
Gatifloxacin hydrochloride

>  <Synonyms> (1,231)
AM-1155 hydrochloride, CG5501 hydrochloride, BMS-206584 hydrochloride, PD135432 hydrochloride

>  <Target> (1,231)
Topoisomerase

>  <Form> (1,231)
Hydrochloride

>  <CAS> (1,231)
121577-32-0

>  <URL> (1,231)
http://www.selleckchem.com/products/gatifloxacin-hydrochloride.html

$$$$

csChFnd80/01152511372D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 13 14  1  0  0  0  0
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 14 18  2  0  0  0  0
 15 21  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,232)
9766

>  <Formula> (1,232)
C17H11Cl2N3O2

>  <MolWeight> (1,232)
360.19414

>  <Cat> (1,232)
S6085

>  <Name> (1,232)
KY19382 (A3051)

>  <Synonyms> (1,232)
N/A

>  <Target> (1,232)
GSK-3,Wnt/beta-catenin

>  <Form> (1,232)
Free Base

>  <CAS> (1,232)
2226664-93-1

>  <URL> (1,232)
http://www.selleckchem.com/products/ky19382-a3051.html

$$$$

csChFnd80/01152511372D

 96102  0  0  0  0  0  0  0  0999 V2000
   10.3794   20.8580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.6068   20.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3794   22.2576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9474   20.8431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0939   18.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8181   19.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.6068   23.0360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1558    5.6490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2615    3.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0261    4.2490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2929    7.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.8753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558    7.1225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0261    2.8660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1469    5.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    4.2490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8871    7.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1469    2.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    2.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4322    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    5.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    2.8660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4322    2.8253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1469    0.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    4.2490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4316    2.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    2.2039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7581    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0626    1.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828    6.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  1  0  0  0
  8 11  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  1  0  0  0
 12 16  1  0  0  0  0
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 14 20  1  0  0  0  0
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 18 21  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  1  0  0  0
 40 36  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  1  0  0  0
 38 43  1  6  0  0  0
 38 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  1  0  0  0
 41 44  1  0  0  0  0
 47 43  1  0  0  0  0
 44 48  1  1  0  0  0
 45 49  1  0  0  0  0
 45 50  1  1  0  0  0
 46 51  1  0  0  0  0
 47 52  1  6  0  0  0
 47 53  1  0  0  0  0
 49 54  1  0  0  0  0
 49 55  1  6  0  0  0
 51 54  1  0  0  0  0
 56 52  1  0  0  0  0
 53 57  1  0  0  0  0
 53 58  1  6  0  0  0
 54 59  1  1  0  0  0
 54 60  1  0  0  0  0
 55 61  1  0  0  0  0
 56 62  1  0  0  0  0
 56 63  1  1  0  0  0
 57 62  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  6  0  0  0
 66 69  1  0  0  0  0
 67 70  1  0  0  0  0
 67 71  1  1  0  0  0
 72 68  1  0  0  0  0
 69 73  1  0  0  0  0
 69 74  1  1  0  0  0
 70 75  1  6  0  0  0
 70 76  1  0  0  0  0
 72 77  1  0  0  0  0
 72 78  1  1  0  0  0
 73 76  1  0  0  0  0
 79 75  1  0  0  0  0
 76 80  1  1  0  0  0
 77 81  1  0  0  0  0
 77 82  1  1  0  0  0
 78 83  1  0  0  0  0
 79 84  1  6  0  0  0
 79 85  1  0  0  0  0
 81 86  1  0  0  0  0
 81 87  1  6  0  0  0
 83 86  1  0  0  0  0
 88 84  1  0  0  0  0
 85 89  1  0  0  0  0
 85 90  1  6  0  0  0
 86 91  1  1  0  0  0
 86 92  1  0  0  0  0
 87 93  1  0  0  0  0
 88 94  1  0  0  0  0
 88 95  1  1  0  0  0
 89 94  1  0  0  0  0
 95 96  1  0  0  0  0
M  END
>  <Mol_ID> (1,233)
9787

>  <Formula> (1,233)
C60H123N15O21

>  <MolWeight> (1,233)
1390.70652

>  <Cat> (1,233)
S6289

>  <Name> (1,233)
Gentamicin

>  <Target> (1,233)
Antiviral

>  <Form> (1,233)
free base

>  <CAS> (1,233)
1403-66-3

>  <URL> (1,233)
http://www.selleckchem.com/products/gentamicin.html

$$$$

csChFnd80/01152511372D

 28 25  0  0  0  0  0  0  0  0999 V2000
    3.1678    2.2579    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2122    1.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    0.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9445    3.3868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9892    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0337    5.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8864    3.4892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231    3.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0337    3.3868    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0388    4.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9892    2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    4.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    4.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    1.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9782    1.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2462    4.0867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3389    5.4256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    3.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2462    6.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8215    6.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1568    2.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0989    4.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6742    4.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8864    2.0893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9834    2.9548    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
A   28
.
M  END
>  <Mol_ID> (1,234)
9800

>  <Formula> (1,234)
C5H15N2O4PR

>  <MolWeight> (1,234)
198.157361

>  <Cat> (1,234)
E2688

>  <Name> (1,234)
Glufosinate-ammonium

>  <Synonyms> (1,234)
Glufosinate ammonium

>  <Target> (1,234)
Others

>  <Form> (1,234)
ammonium salt

>  <CAS> (1,234)
77182-82-2

>  <URL> (1,234)
http://www.selleckchem.com/products/glufosinate-ammonium.html

$$$$

csChFnd80/01152511372D

 39 34  0  0  0  0  0  0  0  0999 V2000
    2.5133    2.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    1.2116    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    1.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390    0.5311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8154    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1246    3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    4.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274    2.4930    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5775    4.9485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9788    5.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684    5.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7921    5.6451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0030    4.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000   15.9644    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   15.9644    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    0.7000   14.5644    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   18.4101    2.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4101    1.2116    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.6116    3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0108    1.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6358    0.5311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.7121    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.0214    3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2087    4.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8242    2.4930    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.4743    4.9485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8756    5.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3652    5.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6888    5.6451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8998    4.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6888    7.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1108    5.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5453    4.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2702    3.0594    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   15.5202    3.0594    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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 37  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  1  0  0  0
 34 36  1  0  0  0  0
A   38
.
A   39
.
M  END
>  <Mol_ID> (1,235)
9802

>  <Formula> (1,235)
C12H12Mg3O18P2R2

>  <MolWeight> (1,235)
579.075402

>  <Cat> (1,235)
E2692

>  <Name> (1,235)
L-Ascorbic acid 2-phosphate sesquimagnesium salt

>  <Synonyms> (1,235)
2-Phospho-L-ascorbic acid magnesium

>  <Target> (1,235)
phosphatase,RUNX

>  <Form> (1,235)
sesquimagnesium salt

>  <CAS> (1,235)
113170-55-1

>  <URL> (1,235)
http://www.selleckchem.com/products/l-ascorbic-acid-2-phosphate-sesquimagnesium-salt.html

$$$$

csChFnd80/01152511372D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.0694    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    3.0290    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  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  5  7  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,236)
9804

>  <Formula> (1,236)
C5H9N3O2

>  <MolWeight> (1,236)
143.14386

>  <Cat> (1,236)
E2830

>  <Name> (1,236)
Cyclocreatine

>  <Target> (1,236)
Others

>  <Form> (1,236)
free base

>  <CAS> (1,236)
35404-50-3

>  <URL> (1,236)
http://www.selleckchem.com/products/cyclocreatine.html

$$$$

csChFnd80/01152511372D

 35 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 26  1  1  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
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 10 31  1  6  0  0  0
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 17 34  1  6  0  0  0
 20 35  1  6  0  0  0
M  END
>  <Mol_ID> (1,237)
9816

>  <Formula> (1,237)
C27H43NO2

>  <MolWeight> (1,237)
413.63582

>  <Cat> (1,237)
S3309

>  <Name> (1,237)
Solasodine

>  <Synonyms> (1,237)
Purapuridine, Solancarpidine, Solasodin, Salasodine, Salasdine

>  <Target> (1,237)
Akt,MicroRNA,MMP,PI3K

>  <Form> (1,237)
free base

>  <CAS> (1,237)
126-17-0

>  <URL> (1,237)
http://www.selleckchem.com/products/solasodine.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (1,238)
9828

>  <Formula> (1,238)
C108H206N52O24

>  <MolWeight> (1,238)
2617.12524

>  <Cat> (1,238)
S8187

>  <Name> (1,238)
ReACp53

>  <Synonyms> (1,238)
N/A

>  <Target> (1,238)
p53

>  <Form> (1,238)
Free base

>  <URL> (1,238)
http://www.selleckchem.com/products/reacp53.html

$$$$

csChFnd80/01152511372D

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>  <Mol_ID> (1,239)
9829

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C223H330N80O51

>  <MolWeight> (1,239)
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APTSTAT3-9R

>  <Synonyms> (1,239)
N/A

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STAT

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Free base

>  <URL> (1,239)
http://www.selleckchem.com/products/aptstat3-9r.html

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csChFnd80/01152511372D

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9847

>  <Formula> (1,240)
C23H20N4O3S3

>  <MolWeight> (1,240)
496.6249

>  <Cat> (1,240)
E0033

>  <Name> (1,240)
IWP-4

>  <Synonyms> (1,240)
N/A

>  <Target> (1,240)
Wnt/beta-catenin

>  <Form> (1,240)
Free base

>  <CAS> (1,240)
686772-17-8

>  <URL> (1,240)
http://www.selleckchem.com/products/iwp-4.html

$$$$

csChFnd80/01152511372D

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M  END
>  <Mol_ID> (1,241)
9867

>  <Formula> (1,241)
C3H11NaO7P

>  <MolWeight> (1,241)
213.078771

>  <Cat> (1,241)
E4063

>  <Name> (1,241)
¦Â-Glycerophosphate (disodium salt hydrate)

>  <Synonyms> (1,241)
¦Â-Glycerophosphate disodium salt hydrate

>  <Target> (1,241)
Others

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disodium

>  <CAS> (1,241)
154804-51-0

>  <URL> (1,241)
https://www.selleckchem.com/products/beta-glycerophosphate-disodium-salt-hydrate.html

$$$$

csChFnd80/01152511372D

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>  <Mol_ID> (1,242)
9919

>  <Formula> (1,242)
C33H52O5

>  <MolWeight> (1,242)
528.76298

>  <Cat> (1,242)
E0214

>  <Name> (1,242)
Pachymic acid

>  <Synonyms> (1,242)
3-O-Acetyltumulosic acid

>  <Target> (1,242)
P450 (e.g. CYP17)

>  <Form> (1,242)
triterpenoid

>  <CAS> (1,242)
29070-92-6

>  <URL> (1,242)
https://www.selleckchem.com/products/pachymic-acid.html

$$$$

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    2.8437    3.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452    1.1185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367    0.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574    2.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939    0.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501    3.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    4.3142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990    3.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642    0.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154    1.0937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934    0.3945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7832    4.1193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2038    4.1193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  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 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  6  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 14 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,243)
9923

>  <Formula> (1,243)
C9H15N3O2S

>  <MolWeight> (1,243)
229.2993

>  <Cat> (1,243)
E2759

>  <Name> (1,243)
L-(+)-Ergothioneine

>  <Synonyms> (1,243)
Ergothioneine

>  <Target> (1,243)
Others

>  <Form> (1,243)
Free base

>  <CAS> (1,243)
497-30-3

>  <URL> (1,243)
https://www.selleckchem.com/products/l--ergothioneine.html

$$$$
