azd6244.cdx
csChFnd80/07282111202D

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AZD6244 (Selumetinib)

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ARRY-142886 

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MEK

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606143-52-6

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http://www.selleckchem.com/products/AZD6244.html

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untitled.cdx
csChFnd80/07282111202D

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Bortezomib (Velcade)

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Proteasome

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179324-69-7

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

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CI1040.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (3)
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>  <Synonyms> (3)
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>  <Target> (3)
MEK 

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Free Base

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

>  <URL> (3)
http://www.selleckchem.com/products/CI-1040-(PD184352).html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (4)
13

>  <Formula> (4)
C53H84NO14P

>  <MolWeight> (4)
990.206121

>  <Cat> (4)
S1022

>  <Name> (4)
Deforolimus (MK-8669) 

>  <Synonyms> (4)
AP23573, MK-8669

>  <Target> (4)
mTOR

>  <Form> (4)
Free Base

>  <CAS> (4)
572924-54-0

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

$$$$
untitled.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (5)
15

>  <Formula> (5)
C22H24ClFN4O3

>  <MolWeight> (5)
446.9023632

>  <Cat> (5)
S1025

>  <Name> (5)
Gefitinib (ZD1839)

>  <Synonyms> (5)
N/A

>  <Target> (5)
EGFR

>  <Form> (5)
Free Base

>  <CAS> (5)
184475-35-2

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

$$$$
Lapatinib Ditosylate.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (6)
17

>  <Formula> (6)
C43H42ClFN4O10S3

>  <MolWeight> (6)
925.4607832

>  <Cat> (6)
S1028

>  <Name> (6)
Lapatinib (GW-572016) Ditosylate

>  <Synonyms> (6)
GW-57201

>  <Target> (6)
EGFR, HER2

>  <Form> (6)
Ditosylat

>  <CAS> (6)
388082-77-7

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

$$$$
untitled.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (7)
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C13H13N3O3

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Lenalidomide (CC-5013)

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CC-5013

>  <Target> (7)
TNF-alpha

>  <Form> (7)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (8)
23

>  <Formula> (8)
C16H14F3IN2O4

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>  <Cat> (8)
S1036

>  <Name> (8)
PD0325901

>  <Synonyms> (8)
N/A

>  <Target> (8)
MEK 

>  <Form> (8)
Free Base

>  <CAS> (8)
391210-10-9

>  <URL> (8)
http://www.selleckchem.com/products/PD-0325901.html

$$$$
RAPAMYCIN.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (9)
27

>  <Formula> (9)
C51H79NO13

>  <MolWeight> (9)
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>  <Cat> (9)
S1039

>  <Name> (9)
Rapamycin (Sirolimus)

>  <Synonyms> (9)
N/A 

>  <Target> (9)
mTOR 

>  <Form> (9)
Free Base

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

>  <URL> (9)
http://www.selleckchem.com/products/Rapamycin.html

$$$$

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M  END
>  <Mol_ID> (10)
28

>  <Formula> (10)
C28H24ClF3N4O6S

>  <MolWeight> (10)
637.0265696

>  <Cat> (10)
S1040

>  <Name> (10)
Sorafenib Tosylate

>  <Synonyms> (10)
Bay 43-9006 

>  <Target> (10)
VEGFR, PDGFR, Raf

>  <Form> (10)
Tosylate

>  <CAS> (10)
475207-59-1

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

$$$$
vorinostat.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (11)
31

>  <Formula> (11)
C14H20N2O3

>  <MolWeight> (11)
264.3202

>  <Cat> (11)
S1047

>  <Name> (11)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (11)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (11)
HDAC

>  <Form> (11)
Free Base

>  <CAS> (11)
149647-78-9

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

$$$$
Y-27632 2HCL.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (12)
33

>  <Formula> (12)
C14H23Cl2N3O

>  <MolWeight> (12)
320.25792

>  <Cat> (12)
S1049

>  <Name> (12)
Y-27632 2HCl

>  <Synonyms> (12)
N/A

>  <Target> (12)
ROCK

>  <Form> (12)
Dihydrochloride

>  <CAS> (12)
129830-38-2

>  <URL> (12)
http://www.selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (13)
34

>  <Formula> (13)
C19H20N4O2S2

>  <MolWeight> (13)
400.5177

>  <Cat> (13)
S1052

>  <Name> (13)
Elesclomol (STA-4783)

>  <Synonyms> (13)
STA-4783

>  <Target> (13)
HSP

>  <Form> (13)
Free Base

>  <CAS> (13)
488832-69-5

>  <URL> (13)
http://www.selleckchem.com/products/Elesclomol.html

$$$$
untitled.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (14)
40

>  <Formula> (14)
C28H30N6OS

>  <MolWeight> (14)
498.6424

>  <Cat> (14)
S1064

>  <Name> (14)
Masitinib (AB1010)

>  <Synonyms> (14)
N/A 

>  <Target> (14)
c-Kit, PDGFR, FGFR, FAK

>  <Form> (14)
Free Base

>  <CAS> (14)
790299-79-5

>  <URL> (14)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

$$$$
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csChFnd80/07282111202D

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GSK-3 

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280744-09-4

>  <URL> (16)
http://www.selleckchem.com/products/SB-216763.html

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p38 MAPK 

>  <Form> (17)
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>  <CAS> (17)
152121-47-6

>  <URL> (17)
http://www.selleckchem.com/products/SB-203580.html

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>  <Target> (18)
p38 MAPK 

>  <Form> (18)
Free Base

>  <CAS> (18)
152121-30-7

>  <URL> (18)
http://www.selleckchem.com/products/SB-202190.html

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>  <Synonyms> (19)
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ATM 

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587871-26-9

>  <URL> (19)
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BTZ043 racemate

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Free Base

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957217-65-1

>  <URL> (20)
http://www.selleckchem.com/products/BTZ043.html

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GDC-0879

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Raf

>  <Form> (21)
Free Base

>  <CAS> (21)
905281-76-7

>  <URL> (21)
http://www.selleckchem.com/products/GDC-0879.html

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>  <Mol_ID> (22)
71

>  <Formula> (22)
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>  <MolWeight> (22)
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>  <Name> (22)
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>  <Synonyms> (22)
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>  <Target> (22)
Phospholipase

>  <Form> (22)
Free Base

>  <CAS> (22)
172732-68-2

>  <URL> (22)
http://www.selleckchem.com/products/LY315920(Varespladib).html

$$$$
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Everolimus (RAD001)

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Certican, Zortress, Afinitor

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mTOR

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Free Base

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159351-69-6

>  <URL> (23)
http://www.selleckchem.com/products/Everolimus(RAD001).html

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SRT1720 HCl

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Sirtuin

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Hydrochloride

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1001645-58-4

>  <URL> (24)
http://www.selleckchem.com/products/SRT1720.html

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Bcr-Abl, JAK, Aurora Kinase

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896466-04-9

>  <URL> (25)
http://www.selleckchem.com/products/AT9283.html

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59937-28-9 

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

$$$$
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CDK 

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Free Base

>  <CAS> (28)
186692-46-6 

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

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C27H27N5O3

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S1167

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CP-724714

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N/A

>  <Target> (29)
EGFR, HER2

>  <Form> (29)
Free Base

>  <CAS> (29)
537705-08-1

>  <URL> (29)
http://www.selleckchem.com/products/CP-724714.html

$$$$

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103

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EGFR

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Free Base

>  <CAS> (30)
1213269-23-8

>  <URL> (30)
http://www.selleckchem.com/products/WZ4002.html

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MEK

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167869-21-8

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M  END
>  <Mol_ID> (32)
107

>  <Formula> (32)
C21H15ClF4N4O3

>  <MolWeight> (32)
482.8154128

>  <Cat> (32)
S1178

>  <Name> (32)
Regorafenib (BAY 73-4506)

>  <Synonyms> (32)
BAY 73-4506

>  <Target> (32)
c-Kit, Raf, VEGFR

>  <Form> (32)
Free Base

>  <CAS> (32)
755037-03-7

>  <URL> (32)
http://www.selleckchem.com/products/BAY-73-4506.html

$$$$
Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (33)
111

>  <Formula> (33)
C35H46FN5O9S

>  <MolWeight> (33)
731.8312432

>  <Cat> (33)
S1183

>  <Name> (33)
Danoprevir (ITMN-191)

>  <Synonyms> (33)
RG7227, ITMN-191, RO5190591

>  <Target> (33)
Proteasome, HCV Protease

>  <Form> (33)
Free Base

>  <CAS> (33)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

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

$$$$
Ritonavir.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (34)
112

>  <Formula> (34)
C37H48N6O5S2

>  <MolWeight> (34)
720.94422

>  <Cat> (34)
S1185

>  <Name> (34)
Ritonavir

>  <Synonyms> (34)
Norvir, Norvir Softgel

>  <Target> (34)
HIV Protease

>  <Form> (34)
Free Base

>  <CAS> (34)
155213-67-5

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

$$$$
Aprepitant.cdx
csChFnd80/07282111202D

 37 40  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (35)
116

>  <Formula> (35)
C23H21F7N4O3

>  <MolWeight> (35)
534.4266624

>  <Cat> (35)
S1189

>  <Name> (35)
Aprepitant (MK-0869)

>  <Synonyms> (35)
MK-0869, MK-869, L-754030, Emend 

>  <Target> (35)
Substance P

>  <Form> (35)
Free Base

>  <CAS> (35)
170729-80-3

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

$$$$
S119401 CUDC-101.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (36)
120

>  <Formula> (36)
C24H26N4O4

>  <MolWeight> (36)
434.48764

>  <Cat> (36)
S1194

>  <Name> (36)
CUDC-101

>  <Synonyms> (36)
N/A

>  <Target> (36)
HDAC, EGFR, HER2

>  <Form> (36)
Free Base

>  <CAS> (36)
1012054-59-9

>  <URL> (36)
http://www.selleckchem.com/products/CUDC-101.html

$$$$
Cladribine.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (37)
122

>  <Formula> (37)
C10H12ClN5O3

>  <MolWeight> (37)
285.68698

>  <Cat> (37)
S1199

>  <Name> (37)
Cladribine

>  <Synonyms> (37)
Leustatin

>  <Target> (37)
DNA/RNA Synthesis

>  <Form> (37)
Free Base

>  <CAS> (37)
4291-63-8

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

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/07282111202D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (38)
126

>  <Formula> (38)
C27H30ClNO11

>  <MolWeight> (38)
579.9802

>  <Cat> (38)
S1208

>  <Name> (38)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (38)
N/A 

>  <Target> (38)
Topoisomerase

>  <Form> (38)
Hydrochloride

>  <CAS> (38)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/07282111202D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
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  3  8  2  0  0  0  0
  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (39)
127

>  <Formula> (39)
C4H3FN2O2

>  <MolWeight> (39)
130.0772232

>  <Cat> (39)
S1209

>  <Name> (39)
Adrucil (Fluorouracil)

>  <Synonyms> (39)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (39)
DNA/RNA Synthesis

>  <Form> (39)
Free Base

>  <CAS> (39)
51-21-8

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

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/07282111202D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0791    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5039    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    4.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    4.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9994    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2119    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    4.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9994    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (40)
128

>  <Formula> (40)
C20H22N8O5

>  <MolWeight> (40)
454.43928

>  <Cat> (40)
S1210

>  <Name> (40)
Abitrexate (Methotrexate)

>  <Synonyms> (40)
Methotrexate, Rheumatrex, Trexall

>  <Target> (40)
DHFR

>  <Form> (40)
Free Base

>  <CAS> (40)
21672

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

$$$$
2-Methoxyestradiol.cdx
csChFnd80/07282111202D

 25 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
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  2  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
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    5.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.4000    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
  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
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (41)
140

>  <Formula> (41)
C19H26O3

>  <MolWeight> (41)
302.40794

>  <Cat> (41)
S1233

>  <Name> (41)
2-Methoxyestradiol

>  <Synonyms> (41)
2-ME2

>  <Target> (41)
HIF

>  <Form> (41)
Free Base

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

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

$$$$
leflunomide.cdx
csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.8404    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.4234    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    6.5161    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.8186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9368    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0694    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  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
  1 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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (42)
145

>  <Formula> (42)
C12H9F3N2O2

>  <MolWeight> (42)
270.2072696

>  <Cat> (42)
S1247

>  <Name> (42)
Leflunomide

>  <Synonyms> (42)
Arava

>  <Target> (42)
Dehydrogenase

>  <Form> (42)
Free Base

>  <CAS> (42)
75706-12-6

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

$$$$
nepafenac.cdx
csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    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    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 11 18  2  0  0  0  0
  7 11  1  0  0  0  0
  6 19  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (43)
149

>  <Formula> (43)
C15H14N2O2

>  <MolWeight> (43)
254.28386

>  <Cat> (43)
S1255

>  <Name> (43)
Nepafenac

>  <Synonyms> (43)
Nevanac

>  <Target> (43)
COX

>  <Form> (43)
Free Base

>  <CAS> (43)
78281-72-8

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

$$$$
Posaconazole.cdx
csChFnd80/07282111202D

 51 57  0  0  0  0  0  0  0  0999 V2000
    7.0814    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8814    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2766    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0766    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4717    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1717    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5717    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2717    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5717    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1717    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6668    2.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3644    3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5825    2.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (44)
150

>  <Formula> (44)
C37H42F2N8O4

>  <MolWeight> (44)
700.7773864

>  <Cat> (44)
S1257

>  <Name> (44)
Posaconazole

>  <Synonyms> (44)
SCH56592

>  <Target> (44)
P450 (e.g. CYP17)

>  <Form> (44)
Free Base

>  <CAS> (44)
171228-49-2

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

$$$$
Celecoxib.cdx
csChFnd80/07282111202D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (45)
155

>  <Formula> (45)
C17H14F3N3O2S

>  <MolWeight> (45)
381.3721696

>  <Cat> (45)
S1261

>  <Name> (45)
Celecoxib

>  <Synonyms> (45)
Celebrex, Celebra 

>  <Target> (45)
COX

>  <Form> (45)
Free Base

>  <CAS> (45)
169590-42-5

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

$$$$
PLX-4032.cdx
csChFnd80/07282111202D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (46)
159

>  <Formula> (46)
C23H18ClF2N3O3S

>  <MolWeight> (46)
489.9221264

>  <Cat> (46)
S1267

>  <Name> (46)
Vemurafenib (PLX4032, RG7204)

>  <Synonyms> (46)
RO5185426

>  <Target> (46)
Raf 

>  <Form> (46)
Free Base

>  <CAS> (46)
918504-65-1

>  <URL> (46)
http://www.selleckchem.com/products/PLX-4032.html

$$$$
Adapalene.cdx
csChFnd80/07282111202D

 31 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (47)
160

>  <Formula> (47)
C28H28O3

>  <MolWeight> (47)
412.52012

>  <Cat> (47)
S1276

>  <Name> (47)
Adapalene

>  <Synonyms> (47)
Differin

>  <Target> (47)
Retinoid Receptor

>  <Form> (47)
Free Base

>  <CAS> (47)
106685-40-9

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

$$$$
Budesonide.cdx
csChFnd80/07282111202D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (48)
166

>  <Formula> (48)
C25H34O6

>  <MolWeight> (48)
430.53386

>  <Cat> (48)
S1286

>  <Name> (48)
Budesonide

>  <Synonyms> (48)
N/A

>  <Target> (48)
Glucocorticoid Receptor

>  <Form> (48)
Free Base

>  <CAS> (48)
51333-22-3

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

$$$$
Celastrol.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (49)
169

>  <Formula> (49)
C29H38O4

>  <MolWeight> (49)
450.60962

>  <Cat> (49)
S1290

>  <Name> (49)
Celastrol

>  <Synonyms> (49)
N/A

>  <Target> (49)
Proteasome

>  <Form> (49)
Free Base

>  <CAS> (49)
34157-83-0

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

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/07282111202D

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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (50)
170

>  <Formula> (50)
C21H27Cl3N2O3

>  <MolWeight> (50)
461.80968

>  <Cat> (50)
S1291

>  <Name> (50)
Cetirizine Dihydrochloride

>  <Synonyms> (50)
Zyrtec, Reactine

>  <Target> (50)
Histamine Receptor

>  <Form> (50)
Dihydrochloride

>  <CAS> (50)
83881-52-1

>  <URL> (50)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/07282111202D

 20 20  0  0  0  0  0  0  0  0999 V2000
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 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (51)
174

>  <Formula> (51)
C17H22ClNO

>  <MolWeight> (51)
291.81568

>  <Cat> (51)
S1866

>  <Name> (51)
Diphenhydramine HCl (Benadryl)

>  <Synonyms> (51)
Dimedrol

>  <Target> (51)
Histamine Receptor

>  <Form> (51)
Hydrochloride

>  <CAS> (51)
147-24-0 

>  <URL> (51)
http://www.selleckchem.com/products/Diphenhydramine-hydrochloride(Benadryl).html

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (52)
176

>  <Formula> (52)
C10H8Cl3N3O

>  <MolWeight> (52)
292.54902

>  <Cat> (52)
S3172

>  <Name> (52)
Anagrelide hydrochloride 

>  <Synonyms> (52)
N/A

>  <Target> (52)
PDE

>  <Form> (52)
Hydrochloride 

>  <CAS> (52)
58579-51-4

>  <URL> (52)
http://www.selleckchem.com/products/anagrelide-hydrochloride.html

$$$$
Antipyrine.cdx
csChFnd80/07282111202D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (53)
177

>  <Formula> (53)
C11H12N2O

>  <MolWeight> (53)
188.22578

>  <Cat> (53)
S3173

>  <Name> (53)
Antipyrine

>  <Synonyms> (53)
N/A 

>  <Target> (53)
COX

>  <Form> (53)
Free Base

>  <CAS> (53)
60-80-0

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

$$$$
Deflazacort.cdx
csChFnd80/07282111202D

 36 40  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
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 14 24  1  1  0  0  0
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 16 27  1  1  0  0  0
 17 28  1  1  0  0  0
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 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (54)
179

>  <Formula> (54)
C25H31NO6

>  <MolWeight> (54)
441.51674

>  <Cat> (54)
S1888

>  <Name> (54)
Deflazacort (Calcort)

>  <Synonyms> (54)
Cortax, Decortil, Deflanil

>  <Target> (54)
Glucocorticoid Receptor

>  <Form> (54)
Free Base

>  <CAS> (54)
14484-47-0

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

$$$$
Nizatidine.cdx
csChFnd80/07282111202D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (55)
180

>  <Formula> (55)
C12H21N5O2S2

>  <MolWeight> (55)
331.45744

>  <Cat> (55)
S1890

>  <Name> (55)
Nizatidine

>  <Synonyms> (55)
Axid

>  <Target> (55)
Histamine Receptor

>  <Form> (55)
Free Base

>  <CAS> (55)
76963-41-2

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

$$$$
Dyclonine hydrochloride.cdx
csChFnd80/07282111202D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (56)
181

>  <Formula> (56)
C18H28ClNO2

>  <MolWeight> (56)
325.87342

>  <Cat> (56)
S2041

>  <Name> (56)
Dyclonine hydrochloride

>  <Synonyms> (56)
N/A

>  <Target> (56)
Sodium Channel

>  <Form> (56)
Hydrochloride

>  <CAS> (56)
536-43-6

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

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/07282111202D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (57)
182

>  <Formula> (57)
C10H14N2O4

>  <MolWeight> (57)
226.22916

>  <Cat> (57)
S1891

>  <Name> (57)
Carbidopa

>  <Synonyms> (57)
Lodosyn

>  <Target> (57)
Decarboxylase

>  <Form> (57)
Free Base

>  <CAS> (57)
28860-95-9

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

$$$$

csChFnd80/07282111202D

 36 39  0  0  0  0  0  0  0  0999 V2000
    3.6372    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.9999    0.0000 N   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
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.7000    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
    9.6993    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117   10.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 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
  7 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 24  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (58)
184

>  <Formula> (58)
C24H40N8O4

>  <MolWeight> (58)
504.6256

>  <Cat> (58)
S1895

>  <Name> (58)
Dipyridamole (Persantine)

>  <Synonyms> (58)
Permole

>  <Target> (58)
PDE

>  <Form> (58)
Free Base

>  <CAS> (58)
58-32-2

>  <URL> (58)
http://www.selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

$$$$
Hydroxyurea.cdx
csChFnd80/07282111202D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  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
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (59)
185

>  <Formula> (59)
CH4N2O2

>  <MolWeight> (59)
76.05466

>  <Cat> (59)
S1896

>  <Name> (59)
Hydroxyurea (Cytodrox)

>  <Synonyms> (59)
Hydrea, Biosupressin

>  <Target> (59)
DNA/RNA Synthesis

>  <Form> (59)
Free Base

>  <CAS> (59)
127-07-1

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

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/07282111202D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    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
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  5  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
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.0125    3.3493    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
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (60)
190

>  <Formula> (60)
C14H10Cl2NNaO2

>  <MolWeight> (60)
318.13047

>  <Cat> (60)
S1903

>  <Name> (60)
Diclofenac Sodium

>  <Synonyms> (60)
GP 45840

>  <Target> (60)
COX

>  <Form> (60)
Sodium Salt 

>  <CAS> (60)
15307-79-6

>  <URL> (60)
http://www.selleckchem.com/products/Diclofenac-sodium.html

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/07282111202D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    5.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    3.5017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2090    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.4353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1072    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (61)
191

>  <Formula> (61)
C6H9N3O3

>  <MolWeight> (61)
171.15396

>  <Cat> (61)
S1907

>  <Name> (61)
Metronidazole (Flagyl)

>  <Synonyms> (61)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587 

>  <Target> (61)
DNA/RNA Synthesis

>  <Form> (61)
Free Base

>  <CAS> (61)
443-48-1

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

$$$$
GANTANOL (sulfamethoxazole).cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   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
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    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  1  0  0  0  0
 14 10  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (62)
194

>  <Formula> (62)
C10H11N3O3S

>  <MolWeight> (62)
253.27764

>  <Cat> (62)
S1915

>  <Name> (62)
Sulfamethoxazole

>  <Synonyms> (62)
Gantanol

>  <Target> (62)
Antifection

>  <Form> (62)
Free Base

>  <CAS> (62)
723-46-6

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

$$$$
GANTRISIN (sulfisoxazole).cdx
csChFnd80/07282111202D

 18 19  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   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
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    0.8635    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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (63)
195

>  <Formula> (63)
C11H13N3O3S

>  <MolWeight> (63)
267.30422

>  <Cat> (63)
S1916

>  <Name> (63)
Sulfisoxazole

>  <Synonyms> (63)
Sulfafurazole, Gantrisin Pediatric

>  <Target> (63)
Antifection

>  <Form> (63)
Free Base

>  <CAS> (63)
127-69-5

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

$$$$

csChFnd80/07282111202D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.6370   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -4.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0577   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6908  -11.8829    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.6908  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 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  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (64)
196

>  <Formula> (64)
C25H30ClN3

>  <MolWeight> (64)
407.9788

>  <Cat> (64)
S1917

>  <Name> (64)
Crystal violet 

>  <Synonyms> (64)
Gentian violet, Hexamethyl pararosaniline chloride 

>  <Target> (64)
Others

>  <Form> (64)
quaternary-N chloride salt

>  <CAS> (64)
548-62-9

>  <URL> (64)
http://www.selleckchem.com/products/Crystal-violet.html

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/07282111202D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 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
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    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3019    8.6451    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  4  2  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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 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
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (65)
199

>  <Formula> (65)
C21H27FO6

>  <MolWeight> (65)
394.4338832

>  <Cat> (65)
S1933

>  <Name> (65)
Triamcinolone (Aristocort)

>  <Synonyms> (65)
N/A

>  <Target> (65)
Glucocorticoid Receptor

>  <Form> (65)
Free Base

>  <CAS> (65)
124-94-7

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

$$$$
Medetomidine hcl.cdx
csChFnd80/07282111202D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.9215    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    3.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1318    1.5236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
 10  1  1  0  0  0  0
  2  5  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  7  3  2  0  0  0  0
  9  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
 15  9  1  0  0  0  0
  9 14  2  0  0  0  0
 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
>  <Mol_ID> (66)
201

>  <Formula> (66)
C13H17ClN2

>  <MolWeight> (66)
236.74048

>  <Cat> (66)
S3060

>  <Name> (66)
Medetomidine HCl

>  <Synonyms> (66)
N/A

>  <Target> (66)
Adrenergic Receptor

>  <Form> (66)
HCl

>  <CAS> (66)
86347-15-1

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

$$$$
Floxuridine.cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    4.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
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  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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M  END
>  <Mol_ID> (67)
205

>  <Formula> (67)
C9H11FN2O5

>  <MolWeight> (67)
246.1924432

>  <Cat> (67)
S1299

>  <Name> (67)
Floxuridine

>  <Synonyms> (67)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (67)
DNA/RNA Synthesis

>  <Form> (67)
Free Base

>  <CAS> (67)
50-91-9

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

$$$$
Mercaptopurine.cdx
csChFnd80/07282111202D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (68)
210

>  <Formula> (68)
C5H4N4S

>  <MolWeight> (68)
152.17706

>  <Cat> (68)
S1305

>  <Name> (68)
Mercaptopurine (6-MP)

>  <Synonyms> (68)
N/A

>  <Target> (68)
DNA/RNA Synthesis 

>  <Form> (68)
Free Base

>  <CAS> (68)
50-44-2

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

$$$$
Streptozocin.cdx
csChFnd80/07282111202D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  4  8  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  1  6  0  0  0
  3 11  1  6  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (69)
211

>  <Formula> (69)
C8H15N3O7

>  <MolWeight> (69)
265.2206

>  <Cat> (69)
S1312

>  <Name> (69)
Streptozotocin (STZ)

>  <Synonyms> (69)
NSC-85998

>  <Target> (69)
DNA alkylator

>  <Form> (69)
Free Base

>  <CAS> (69)
18883-66-4

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

$$$$
ki16425.cdx
csChFnd80/07282111202D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.8044    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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LPA Receptor

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Free Base

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355025-24-0 

>  <URL> (70)
http://www.selleckchem.com/products/Ki16425.html

$$$$
Dexamethasone.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (71)
215

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C22H29FO5

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S1322

>  <Name> (71)
Dexamethasone

>  <Synonyms> (71)
Decadron

>  <Target> (71)
IL Receptor

>  <Form> (71)
Free Base

>  <CAS> (71)
18296

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

$$$$
Etodolac.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (72)
217

>  <Formula> (72)
C17H21NO3

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S1328

>  <Name> (72)
Etodolac (Lodine)

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Lodine, Lodine XL

>  <Target> (72)
COX
COX

>  <Form> (72)
Free Base

>  <CAS> (72)
41340-25-4

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

$$$$
Fluconazole.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (73)
219

>  <Formula> (73)
C13H12F2N6O

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306.2707864

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S1331

>  <Name> (73)
Fluconazole

>  <Synonyms> (73)
UK 49858

>  <Target> (73)
P450 (e.g. CYP17)

>  <Form> (73)
Free Base

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

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

$$$$
Gatifloxacin.cdx
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223

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C19H22FN3O4

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S1340

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Gatifloxacin

>  <Synonyms> (74)
AM-1155, CG5501, BMS-206584

>  <Target> (74)
Topoisomerase

>  <Form> (74)
Free Base

>  <CAS> (74)
112811-59-3

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

$$$$
Genistein.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (75)
224

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C15H10O5

>  <MolWeight> (75)
270.2369

>  <Cat> (75)
S1342

>  <Name> (75)
Genistein

>  <Synonyms> (75)
N/A

>  <Target> (75)
Topoisomerase
EGFR

>  <Form> (75)
Free Base

>  <CAS> (75)
446-72-0

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

$$$$
Ginkgolide B.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (76)
225

>  <Formula> (76)
C20H24O10

>  <MolWeight> (76)
424.39856

>  <Cat> (76)
S1343

>  <Name> (76)
Ginkgolide B

>  <Synonyms> (76)
BN 52021 

>  <Target> (76)
PAFR

>  <Form> (76)
Free Base

>  <CAS> (76)
15291-77-7

>  <URL> (76)
http://www.selleckchem.com/products/Ginkgolide-B.html

$$$$
TG100-115.cdx
csChFnd80/07282111202D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (77)
227

>  <Formula> (77)
C18H14N6O2

>  <MolWeight> (77)
346.34276

>  <Cat> (77)
S1352

>  <Name> (77)
TG100-115

>  <Synonyms> (77)
N/A

>  <Target> (77)
PI3K

>  <Form> (77)
Free Base

>  <CAS> (77)
677297-51-7

>  <URL> (77)
http://www.selleckchem.com/products/TG100-115.html

$$$$
Lansoprazole.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (78)
228

>  <Formula> (78)
C16H14F3N3O2S

>  <MolWeight> (78)
369.3614696

>  <Cat> (78)
S1354

>  <Name> (78)
Lansoprazole

>  <Synonyms> (78)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (78)
Proton Pump

>  <Form> (78)
Free Base

>  <CAS> (78)
103577-45-3

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

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/07282111202D

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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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 10 11  1  0  0  0  0
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 17  9  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (79)
230

>  <Formula> (79)
C22H23ClN2O2

>  <MolWeight> (79)
382.88322

>  <Cat> (79)
S1358

>  <Name> (79)
Loratadine

>  <Synonyms> (79)
Alavert, Claritin

>  <Target> (79)
Histamine Receptor

>  <Form> (79)
Free Base

>  <CAS> (79)
79794-75-5

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

$$$$
Acitretin.cdx
csChFnd80/07282111202D

 24 24  0  0  0  0  0  0  0  0999 V2000
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 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (80)
238

>  <Formula> (80)
C21H26O3

>  <MolWeight> (80)
326.42934

>  <Cat> (80)
S1368

>  <Name> (80)
Acitretin

>  <Synonyms> (80)
Etretin, RO 10-1670

>  <Target> (80)
Retinoid Receptor

>  <Form> (80)
Free Base

>  <CAS> (80)
55079-83-9

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

$$$$
Drospirenone.cdx
csChFnd80/07282111202D

 34 40  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 11  8  1  0  0  0  0
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 23 18  1  0  0  0  0
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 13 33  1  1  0  0  0
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M  END
>  <Mol_ID> (81)
240

>  <Formula> (81)
C24H30O3

>  <MolWeight> (81)
366.4932

>  <Cat> (81)
S1377

>  <Name> (81)
Drospirenone

>  <Synonyms> (81)
Angeliq

>  <Target> (81)
Estrogen/progestogen Receptor

>  <Form> (81)
Free Base

>  <CAS> (81)
67392-87-4

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

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/07282111202D

 46 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (82)
241

>  <Formula> (82)
C37H48N4O5

>  <MolWeight> (82)
628.80082

>  <Cat> (82)
S1380

>  <Name> (82)
Lopinavir (ABT-378)

>  <Synonyms> (82)
ABT-378

>  <Target> (82)
HIV Protease

>  <Form> (82)
Free Base

>  <CAS> (82)
192725-17-0

>  <URL> (82)
http://www.selleckchem.com/products/Lopinavir.html

$$$$
Meropenem.cdx
csChFnd80/07282111202D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (83)
242

>  <Formula> (83)
C17H25N3O5S

>  <MolWeight> (83)
383.4625

>  <Cat> (83)
S1381

>  <Name> (83)
Meropenem

>  <Synonyms> (83)
SM 7338

>  <Target> (83)
Antifection

>  <Form> (83)
Free Base

>  <CAS> (83)
96036-03-2

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

$$$$
Mianserin hydrochloride.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (84)
243

>  <Formula> (84)
C18H21ClN2

>  <MolWeight> (84)
300.82574

>  <Cat> (84)
S1382

>  <Name> (84)
Mianserin HCl

>  <Synonyms> (84)
ORG GB-94 HCl

>  <Target> (84)
Histamine Receptor(HT receptor)

>  <Form> (84)
Hydrochloride

>  <CAS> (84)
21535-47-7

>  <URL> (84)
http://www.selleckchem.com/products/Mianserin-hydrochloride.html

$$$$
Mosapride citrate.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (85)
244

>  <Formula> (85)
C27H33ClFN3O10

>  <MolWeight> (85)
614.0164232

>  <Cat> (85)
S1385

>  <Name> (85)
Mosapride citrate

>  <Synonyms> (85)
TAK-370, AS-4370, Gasmot

>  <Target> (85)
5-HT Receptor

>  <Form> (85)
Citrate

>  <CAS> (85)
112885-42-4

>  <URL> (85)
http://www.selleckchem.com/products/Mosapride-citrate.html

$$$$
Nafamostat mesylate.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (86)
245

>  <Formula> (86)
C21H25N5O8S2

>  <MolWeight> (86)
539.5819

>  <Cat> (86)
S1386

>  <Name> (86)
Nafamostat mesylate

>  <Synonyms> (86)
Futhan, FUT-175

>  <Target> (86)
Proteasome

>  <Form> (86)
Dimesylate

>  <CAS> (86)
82956-11-4

>  <URL> (86)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

$$$$
Omeprazole.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (87)
247

>  <Formula> (87)
C17H19N3O3S

>  <MolWeight> (87)
345.41606

>  <Cat> (87)
S1389

>  <Name> (87)
Omeprazole (Prilosec)

>  <Synonyms> (87)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (87)
Proton Pump, ATPase

>  <Form> (87)
Free Base

>  <CAS> (87)
73590-58-6

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

$$$$
Ondansetron hydrochloride.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (88)
248

>  <Formula> (88)
C18H20ClN3O

>  <MolWeight> (88)
329.8239

>  <Cat> (88)
S1390

>  <Name> (88)
Ondansetron hydrochloride (Zofran)

>  <Synonyms> (88)
Ondemet, Emeset, Emetron

>  <Target> (88)
5-HT Receptor

>  <Form> (88)
Hydrochloride

>  <CAS> (88)
99614-01-4

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

$$$$
Pizotifen malate.cdx
csChFnd80/07282111202D

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 11  7  1  0  0  0  0
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 14  3  1  0  0  0  0
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M  END
>  <Mol_ID> (89)
250

>  <Formula> (89)
C23H27NO5S

>  <MolWeight> (89)
429.52918

>  <Cat> (89)
S1394

>  <Name> (89)
Pizotifen malate

>  <Synonyms> (89)
BC-105

>  <Target> (89)
5-HT Receptor

>  <Form> (89)
Malate

>  <CAS> (89)
1201595

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

$$$$
resveratrol.cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (90)
251

>  <Formula> (90)
C14H12O3

>  <MolWeight> (90)
228.24328

>  <Cat> (90)
S1396

>  <Name> (90)
Resveratrol

>  <Synonyms> (90)
N/A

>  <Target> (90)
Sirtuin

>  <Form> (90)
Free Base

>  <CAS> (90)
501-36-0

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

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (91)
253

>  <Formula> (91)
C23H34N5O14P

>  <MolWeight> (91)
635.514921

>  <Cat> (91)
S1400

>  <Name> (91)
Tenofovir Disoproxil Fumarate

>  <Synonyms> (91)
Viread

>  <Target> (91)
Reverse Transcriptase

>  <Form> (91)
Fumarate

>  <CAS> (91)
202138-50-9

>  <URL> (91)
http://www.selleckchem.com/products/Tenofovir-Disoproxil-Fumarate.html

$$$$
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>  <Name> (92)
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>  <Synonyms> (92)
Viread

>  <Target> (92)
Reverse Transcriptase

>  <Form> (92)
Free Base

>  <CAS> (92)
147127-20-6

>  <URL> (92)
http://www.selleckchem.com/products/Tenofovir.html

$$$$
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256

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C29H39N5O8

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Tigecycline

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Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

>  <Target> (93)
Antifection

>  <Form> (93)
Free Base

>  <CAS> (93)
220620-09-7

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

$$$$
bimatoprost.cdx
csChFnd80/07282111202D

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Bimatoprost

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Lumigan

>  <Target> (94)
Immunology & Inflammation related

>  <Form> (94)
Free Base

>  <CAS> (94)
155206-00-1

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

$$$$
Linezolid.cdx
csChFnd80/07282111202D

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>  <URL> (95)
http://www.selleckchem.com/products/Linezolid(Zyvox).html

$$$$
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 13  7  1  0  0  0  0
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M  END
>  <Mol_ID> (96)
267

>  <Formula> (96)
C16H21NO3

>  <MolWeight> (96)
275.34284

>  <Cat> (96)
S1430

>  <Name> (96)
Rolipram

>  <Synonyms> (96)
N/A

>  <Target> (96)
PDE

>  <Form> (96)
Free Base

>  <CAS> (96)
61413-54-5

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

$$$$
Tranilast.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (97)
273

>  <Formula> (97)
C18H17NO5

>  <MolWeight> (97)
327.33128

>  <Cat> (97)
S1439

>  <Name> (97)
Tranilast (SB 252218)

>  <Synonyms> (97)
Rizaben, MK 341, Tranpro

>  <Target> (97)
Immunology & Inflammation related

>  <Form> (97)
Free Base

>  <CAS> (97)
53902-12-8
53902-12-8

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

$$$$
Voriconazole.cdx
csChFnd80/07282111202D

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    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (98)
275

>  <Formula> (98)
C16H14F3N5O

>  <MolWeight> (98)
349.3104696

>  <Cat> (98)
S1442

>  <Name> (98)
Voriconazole

>  <Synonyms> (98)
Vfend

>  <Target> (98)
P450

>  <Form> (98)
Free Base

>  <CAS> (98)
137234-62-9

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

$$$$
Zileuton.cdx
csChFnd80/07282111202D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (99)
276

>  <Formula> (99)
C11H12N2O2S

>  <MolWeight> (99)
236.29018

>  <Cat> (99)
S1443

>  <Name> (99)
Zileuton

>  <Synonyms> (99)
ZYFLO

>  <Target> (99)
Lipoxygenase

>  <Form> (99)
Free Base

>  <CAS> (99)
111406-87-2

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

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/07282111202D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.3575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (100)
277

>  <Formula> (100)
C21H22Cl2N4OS

>  <MolWeight> (100)
449.39658

>  <Cat> (100)
S1444

>  <Name> (100)
Ziprasidone hydrochloride

>  <Synonyms> (100)
Geodon, Zeldox

>  <Target> (100)
5-HT Receptor,Dopamine Receptor

>  <Form> (100)
Hydrochloride

>  <CAS> (100)
122883-93-6

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

$$$$
sp600125.cdx
csChFnd80/07282111202D

 17 20  0  0  0  0  0  0  0  0999 V2000
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286

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N/A

>  <Target> (101)
JNK

>  <Form> (101)
Free Base

>  <CAS> (101)
129-56-6

>  <URL> (101)
http://www.selleckchem.com/products/SP600125.html

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csChFnd80/07282111202D

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>  <Mol_ID> (102)
287

>  <Formula> (102)
C19H16N2O5

>  <MolWeight> (102)
352.34074

>  <Cat> (102)
S1007

>  <Name> (102)
Roxadustat (FG-4592)

>  <Synonyms> (102)
N/A 

>  <Target> (102)
HIF

>  <Form> (102)
Free Base

>  <CAS> (102)
808118-40-3

>  <URL> (102)
http://www.selleckchem.com/products/fg-4592.html

$$$$
Doxercalciferol.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (103)
289

>  <Formula> (103)
C28H44O2

>  <MolWeight> (103)
412.64776

>  <Cat> (103)
S1467

>  <Name> (103)
Doxercalciferol (Hectorol)

>  <Synonyms> (103)
Hectorol

>  <Target> (103)
Vitamin

>  <Form> (103)
Free Base

>  <CAS> (103)
54573-75-0

>  <URL> (103)
http://www.selleckchem.com/products/Doxercalciferol(Hectorol).html

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (104)
291

>  <Formula> (104)
C21H25ClFN3O4

>  <MolWeight> (104)
437.8923032

>  <Cat> (104)
S1465

>  <Name> (104)
Moxifloxacin hydrochloride

>  <Synonyms> (104)
Avelox, Avalox

>  <Target> (104)
Topoisomerase

>  <Form> (104)
Hydrochloride

>  <CAS> (104)
186826-86-8

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

$$$$
AS-703026.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (105)
296

>  <Formula> (105)
C15H15FIN3O3

>  <MolWeight> (105)
431.2007732

>  <Cat> (105)
S1475

>  <Name> (105)
Pimasertib (AS-703026)

>  <Synonyms> (105)
MSC1936369B, SAR 245509

>  <Target> (105)
MEK 

>  <Form> (105)
Free Base

>  <CAS> (105)
1236699-92-5

>  <URL> (105)
http://www.selleckchem.com/products/AS703026.html

$$$$
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csChFnd80/07282111202D

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298

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>  <MolWeight> (106)
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>  <Name> (106)
Lomibuvir (VX-222, VCH-222)

>  <Synonyms> (106)
N/A

>  <Target> (106)
HCV Protease

>  <Form> (106)
Free Base

>  <CAS> (106)
1026785-55-6

>  <URL> (106)
http://www.selleckchem.com/products/VX-222.html

$$$$
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csChFnd80/07282111202D

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>  <Mol_ID> (107)
300

>  <Formula> (107)
C40H50N8O6

>  <MolWeight> (107)
738.875

>  <Cat> (107)
S1482

>  <Name> (107)
Daclatasvir (BMS-790052)

>  <Synonyms> (107)
N/A

>  <Target> (107)
HCV Protease

>  <Form> (107)
Free Base

>  <CAS> (107)
1009119-64-5

>  <URL> (107)
http://www.selleckchem.com/products/BMS-790052.html

$$$$
AEE-788.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (108)
304

>  <Formula> (108)
C27H32N6

>  <MolWeight> (108)
440.58318

>  <Cat> (108)
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>  <Name> (108)
AEE788 (NVP-AEE788)

>  <Synonyms> (108)
N/A 

>  <Target> (108)
EGFR, Flt, VEGFR, HER2

>  <Form> (108)
Free Base

>  <CAS> (108)
497839-62-0

>  <URL> (108)
http://www.selleckchem.com/products/AEE788.html

$$$$
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  4 18  1  1  0  0  0
 17 19  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (109)
309

>  <Formula> (109)
C10H12FN5O4

>  <MolWeight> (109)
285.2317832

>  <Cat> (109)
S1491

>  <Name> (109)
Fludarabine (Fludara)

>  <Synonyms> (109)
F-ara-A, NSC 118218 

>  <Target> (109)
STAT, DNA/RNA Synthesis

>  <Form> (109)
Free Base

>  <CAS> (109)
21679-14-1

>  <URL> (109)
http://www.selleckchem.com/products/Fludarabine(Fludara).html

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/07282111202D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    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
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9642    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3118    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    4.6326    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
  2  7  2  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
 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 11  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 13  1  0  0  0  0
  5 19  1  1  0  0  0
 11 20  1  6  0  0  0
 10 21  1  1  0  0  0
 12 22  1  6  0  0  0
 17 23  1  1  0  0  0
 15 24  1  1  0  0  0
 13 25  1  1  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (110)
310

>  <Formula> (110)
C22H29FO5

>  <MolWeight> (110)
392.4610632

>  <Cat> (110)
S1500

>  <Name> (110)
Betamethasone (Celestone)

>  <Synonyms> (110)
Celestone, Betadexamethasone, Flubenisolone, Sch-4831, NCS-39470 

>  <Target> (110)
Glucocorticoid Receptor

>  <Form> (110)
Free Base

>  <CAS> (110)
378-44-9

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

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/07282111202D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    4.1951    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
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 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 26  1  0  0  0  0
M  END
>  <Mol_ID> (111)
311

>  <Formula> (111)
C23H31NO7

>  <MolWeight> (111)
433.49474

>  <Cat> (111)
S1501

>  <Name> (111)
Mycophenolate mofetil (CellCept)

>  <Synonyms> (111)
CellCept, RS 61443, TM-MMF

>  <Target> (111)
Dehydrogenase

>  <Form> (111)
Free Base

>  <CAS> (111)
128794-94-5

>  <URL> (111)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   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
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    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
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    5.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    5.1402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7622    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573    6.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    3.9320    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  2  0  0  0  0
  2  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  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
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (112)
312

>  <Formula> (112)
C10H14N4O4

>  <MolWeight> (112)
254.24256

>  <Cat> (112)
S1504

>  <Name> (112)
Dyphylline (Dilor)

>  <Synonyms> (112)
Neothylline, Lufyllin, diprophylline

>  <Target> (112)
PDE

>  <Form> (112)
Free Base

>  <CAS> (112)
479-18-5

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

$$$$
AZACTAM (aztreonam).cdx
csChFnd80/07282111202D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.5792    3.3765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5792    1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    1.9765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    3.3765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5927    4.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    0.9900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9557    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9523    1.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.7794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    5.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6806    5.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    7.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    5.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    6.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    5.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6854    7.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180    9.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854   10.1420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    9.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    9.7503    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  1  1  0  0  0  0
  1  5  1  1  0  0  0
  4  6  1  6  0  0  0
  2  7  2  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
  8 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  5  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 12 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
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (113)
313

>  <Formula> (113)
C13H17N5O8S2

>  <MolWeight> (113)
435.43278

>  <Cat> (113)
S1505

>  <Name> (113)
Aztreonam (Azactam, Cayston)

>  <Synonyms> (113)
Monobactam, SQ 26776, Squibb 26776 

>  <Target> (113)
Antifection

>  <Form> (113)
Free Base

>  <CAS> (113)
78110-38-0

>  <URL> (113)
http://www.selleckchem.com/products/Aztreonam(Azactam).html

$$$$
NEORAL (cyclosporine).cdx
csChFnd80/07282111202D

 85 85  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.7716    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    8.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    7.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.7716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   11.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2668    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    8.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (114)
315

>  <Formula> (114)
C62H111N11O12

>  <MolWeight> (114)
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>  <Cat> (114)
S1514

>  <Name> (114)
Cyclosporine (Neoral)

>  <Synonyms> (114)
Sandimmune, Gengraf, Restasis, Atopica, Sangcya 

>  <Target> (114)
phosphatase

>  <Form> (114)
Free Base

>  <CAS> (114)
79217-60-0

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

$$$$
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csChFnd80/07282111202D

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>  <Mol_ID> (115)
317

>  <Formula> (115)
C24H22O6

>  <MolWeight> (115)
406.42788

>  <Cat> (115)
S2238

>  <Name> (115)
Palomid 529

>  <Synonyms> (115)
P529

>  <Target> (115)
mTOR

>  <Form> (115)
Free Base

>  <CAS> (115)
914913-88-5

>  <URL> (115)
http://www.selleckchem.com/products/Palomid-529-P529.html

$$$$
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csChFnd80/07282111202D

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>  <Mol_ID> (116)
322

>  <Formula> (116)
C10H8N2O2S2Zn

>  <MolWeight> (116)
317.70272

>  <Cat> (116)
S4075

>  <Name> (116)
Zinc Pyrithione

>  <Synonyms> (116)
N/A

>  <Target> (116)
Proton Pump

>  <Form> (116)
Free Base

>  <CAS> (116)
13463-41-7

>  <URL> (116)
http://www.selleckchem.com/products/zinc-pyrithione.html

$$$$
2-Thiouracil.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (117)
329

>  <Formula> (117)
C4H4N2OS

>  <MolWeight> (117)
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>  <Cat> (117)
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2-Thiouracil

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N/A 

>  <Target> (117)
Others

>  <Form> (117)
Free Base

>  <CAS> (117)
141-90-2

>  <URL> (117)
http://www.selleckchem.com/products/2-thiouracil.html

$$$$
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>  <Mol_ID> (118)
331

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C22H23FN6O5

>  <MolWeight> (118)
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R406(free base)

>  <Synonyms> (118)
N/A

>  <Target> (118)
Syk 

>  <Form> (118)
Free Base

>  <CAS> (118)
841290-80-0

>  <URL> (118)
http://www.selleckchem.com/products/R406(free-base).html

$$$$
DMXAA.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (119)
332

>  <Formula> (119)
C17H14O4

>  <MolWeight> (119)
282.29066

>  <Cat> (119)
S1537

>  <Name> (119)
DMXAA (Vadimezan)

>  <Synonyms> (119)
AS-1404, 5,6-MeXAA, NSC-640488, Vadimezan 

>  <Target> (119)
VDA

>  <Form> (119)
Free Base

>  <CAS> (119)
117570-53-3

>  <URL> (119)
http://www.selleckchem.com/products/DMXAA(ASA404).html

$$$$
ABELCET (amphotericin b).cdx
csChFnd80/07282111202D

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>  <Mol_ID> (120)
336

>  <Formula> (120)
C47H73NO17

>  <MolWeight> (120)
924.07902

>  <Cat> (120)
S1636

>  <Name> (120)
Amphotericin B

>  <Synonyms> (120)
N/A

>  <Target> (120)
Antifection

>  <Form> (120)
Free Base

>  <CAS> (120)
1397-89-3

>  <URL> (120)
http://www.selleckchem.com/products/Amphotericin-B(Abelcet).

$$$$
Azelastine hydrochloride.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (121)
337

>  <Formula> (121)
C22H25Cl2N3O

>  <MolWeight> (121)
418.3594

>  <Cat> (121)
S2552

>  <Name> (121)
Azelastine hydrochloride (Astelin)

>  <Synonyms> (121)
Allergodil, Rhinolast, Astelin, Optilas, Optivar 

>  <Target> (121)
Histamine Receptor

>  <Form> (121)
Hydrochloride

>  <CAS> (121)
79307-93-0

>  <URL> (121)
http://www.selleckchem.com/products/Azelastine-hydrochloride-Astelin.html

$$$$
Clarithromycin.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (122)
338

>  <Formula> (122)
C38H69NO13

>  <MolWeight> (122)
747.95336

>  <Cat> (122)
S2555

>  <Name> (122)
Clarithromycin (Biaxin, Klacid)

>  <Synonyms> (122)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari 

>  <Target> (122)
P450

>  <Form> (122)
Free Base

>  <CAS> (122)
81103-11-9

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

$$$$
EX527.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (123)
340

>  <Formula> (123)
C13H13ClN2O

>  <MolWeight> (123)
248.70812

>  <Cat> (123)
S1541

>  <Name> (123)
EX 527

>  <Synonyms> (123)
SEN0014196

>  <Target> (123)
Sirtuin

>  <Form> (123)
Free Base

>  <CAS> (123)
49843-98-3

>  <URL> (123)
http://www.selleckchem.com/products/EX-527.html

$$$$
Ampicillin sodium.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (124)
342

>  <Formula> (124)
C16H18N3NaO4S

>  <MolWeight> (124)
371.38659

>  <Cat> (124)
S3170

>  <Name> (124)
Ampicillin sodium

>  <Synonyms> (124)
N/A 

>  <Target> (124)
Antifection

>  <Form> (124)
Sodium

>  <CAS> (124)
69-52-3

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

$$$$
AT7867.cdx
csChFnd80/07282111202D

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344

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C20H20ClN3

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AT7867

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N/A

>  <Target> (125)
Akt, S6 kinase

>  <Form> (125)
Free Base

>  <CAS> (125)
857531-00-1

>  <URL> (125)
http://www.selleckchem.com/products/AT7867.html

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csChFnd80/07282111202D

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>  <Mol_ID> (126)
346

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C24H18F2N2O5

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S1565

>  <Name> (126)
VX-809 (Lumacaftor)

>  <Synonyms> (126)
VRT 826809

>  <Target> (126)
CFTR

>  <Form> (126)
Free Base

>  <CAS> (126)
936727-05-8

>  <URL> (126)
http://www.selleckchem.com/products/VX-809.html

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ALVESCO (ciclesonide).cdx
csChFnd80/07282111202D

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>  <Mol_ID> (127)
347

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C13H11N3O4

>  <MolWeight> (127)
273.24414

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S1567

>  <Name> (127)
Pomalidomide

>  <Synonyms> (127)
CC-4047

>  <Target> (127)
TNF-alpha, COX

>  <Form> (127)
Free Base

>  <CAS> (127)
19171-19-8

>  <URL> (127)
http://www.selleckchem.com/products/Pomalidomide(CC-4047).html

$$$$
PD318088.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (128)
348

>  <Formula> (128)
C16H13BrF3IN2O4

>  <MolWeight> (128)
561.0890996

>  <Cat> (128)
S1568

>  <Name> (128)
PD318088

>  <Synonyms> (128)
N/A

>  <Target> (128)
MEK 

>  <Form> (128)
Free Base

>  <CAS> (128)
391210-00-7 

>  <URL> (128)
http://www.selleckchem.com/products/PD318088.html

$$$$
AVAGE (tazarotene).cdx
csChFnd80/07282111202D

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>  <Mol_ID> (129)
349

>  <Formula> (129)
C21H21NO2S

>  <MolWeight> (129)
351.46194

>  <Cat> (129)
S1569

>  <Name> (129)
Tazarotene (Avage)

>  <Synonyms> (129)
Tazorac, Avage, Zora

>  <Target> (129)
Retinoid Receptor

>  <Form> (129)
Free Base

>  <CAS> (129)
118292-40-3

>  <URL> (129)
http://www.selleckchem.com/products/Tazarotene(Avage).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (130)
353

>  <Formula> (130)
C31H37N5O3

>  <MolWeight> (130)
527.65718

>  <Cat> (130)
S1574

>  <Name> (130)
BIRB 796 (Doramapimod)

>  <Synonyms> (130)
N/A

>  <Target> (130)
p38 MAPK

>  <Form> (130)
Free Base

>  <CAS> (130)
285983-48-4

>  <URL> (130)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Reserpine.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (131)
359

>  <Formula> (131)
C33H40N2O9

>  <MolWeight> (131)
608.6787

>  <Cat> (131)
S1601

>  <Name> (131)
Reserpine

>  <Synonyms> (131)
N/A

>  <Target> (131)
Others

>  <Form> (131)
Free Base

>  <CAS> (131)
50-55-5

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

$$$$
CEFDINIR (cefdinir).cdx
csChFnd80/07282111202D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (132)
362

>  <Formula> (132)
C14H13N5O5S2

>  <MolWeight> (132)
395.41352

>  <Cat> (132)
S1605

>  <Name> (132)
Cefdinir (Omnicef)

>  <Synonyms> (132)
FK-482, BMY-28488, PD 134393, CI-983 

>  <Target> (132)
Antifection

>  <Form> (132)
Free Base

>  <CAS> (132)
91832-40-5

>  <URL> (132)
http://www.selleckchem.com/products/Cefdinir(Omnicef).html

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/07282111202D

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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
  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (133)
363

>  <Formula> (133)
C22H17ClN2

>  <MolWeight> (133)
344.83678

>  <Cat> (133)
S1606

>  <Name> (133)
Clotrimazole (Canesten)

>  <Synonyms> (133)
Lotrimin, Mycelex, Canesten

>  <Target> (133)
Antifection

>  <Form> (133)
Free Base

>  <CAS> (133)
23593-75-1

>  <URL> (133)
http://www.selleckchem.com/products/Clotrimazole(Canesten).html

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/07282111202D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0664    4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.7463    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    4.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.0000    0.0000 Br  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
  6  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
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (134)
365

>  <Formula> (134)
C9H13BrN2O2

>  <MolWeight> (134)
261.11572

>  <Cat> (134)
S1608

>  <Name> (134)
Pyridostigmine Bromide (Mestinon)

>  <Synonyms> (134)
N/A

>  <Target> (134)
AChR

>  <Form> (134)
Bromide

>  <CAS> (134)
101-26-8

>  <URL> (134)
http://www.selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

$$$$
METHIMAZOLE (methimazole).cdx
csChFnd80/07282111202D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.8326    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.7869    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (135)
366

>  <Formula> (135)
C4H6N2S

>  <MolWeight> (135)
114.16884

>  <Cat> (135)
S1609

>  <Name> (135)
Methimazole (Tapazole, Northyx)

>  <Synonyms> (135)
Basolan, Metazolo, Thiamazole

>  <Target> (135)
Others

>  <Form> (135)
Free Base

>  <CAS> (135)
60-56-0

>  <URL> (135)
http://www.selleckchem.com/products/Methimazole(Tapazole).html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/07282111202D

 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> (136)
368

>  <Formula> (136)
C29H35NO2

>  <MolWeight> (136)
429.5937

>  <Cat> (136)
S2606

>  <Name> (136)
Mifepristone (Mifeprex)

>  <Synonyms> (136)
RU-486, Mifegyne 

>  <Target> (136)
Estrogen/progestogen Receptor

>  <Form> (136)
Free Base

>  <CAS> (136)
84371-65-3

>  <URL> (136)
http://www.selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
Artemether.cdx
csChFnd80/07282111202D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.4620    6.4729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4620    5.0729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    4.3729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8869    5.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    7.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3675    7.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0026    4.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7923    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0268    4.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    6.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    3.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    7.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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
  6 12  1  6  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  3  1  0  0  0  0
  3 16  1  6  0  0  0
  9 17  1  0  0  0  0
  2 18  1  6  0  0  0
 17 18  1  0  0  0  0
  9 19  1  1  0  0  0
 11 20  1  1  0  0  0
 15 21  1  1  0  0  0
 14 22  1  1  0  0  0
 22 23  1  0  0  0  0
  1 24  1  6  0  0  0
M  END
>  <Mol_ID> (137)
370

>  <Formula> (137)
C16H26O5

>  <MolWeight> (137)
298.37464

>  <Cat> (137)
S2264

>  <Name> (137)
Artemether

>  <Synonyms> (137)
SM-224, CGP 56696

>  <Target> (137)
Antifection

>  <Form> (137)
Free Base

>  <CAS> (137)
71963-77-4

>  <URL> (137)
http://www.selleckchem.com/products/Artemether(SM-224).html

$$$$
SULLA (sulfameter).cdx
csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    3.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    3.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3423    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 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
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (138)
371

>  <Formula> (138)
C11H12N4O3S

>  <MolWeight> (138)
280.30298

>  <Cat> (138)
S1618

>  <Name> (138)
Sulfameter (Bayrena)

>  <Synonyms> (138)
Sulfamethoxydiazine, Sulfametin, Sulfametorine, Sulfamethoxine, AHR-857, Berlicid 

>  <Target> (138)
DHFR

>  <Form> (138)
Free Base

>  <CAS> (138)
651-06-9

>  <URL> (138)
http://www.selleckchem.com/products/Sulfameter(Bayrena).html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/07282111202D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (139)
373

>  <Formula> (139)
C21H26O5

>  <MolWeight> (139)
358.42814

>  <Cat> (139)
S1622

>  <Name> (139)
Prednisone (Adasone)

>  <Synonyms> (139)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (139)
Glucocorticoid Receptor

>  <Form> (139)
Free Base

>  <CAS> (139)
19420

>  <URL> (139)
http://www.selleckchem.com/products/Prednisone.html

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/07282111202D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (140)
374

>  <Formula> (140)
C5H9NO3S

>  <MolWeight> (140)
163.19486

>  <Cat> (140)
S1623

>  <Name> (140)
Acetylcysteine

>  <Synonyms> (140)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (140)
AChR

>  <Form> (140)
Free Base

>  <CAS> (140)
616-91-1

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

$$$$
Naproxen sodium.cdx
csChFnd80/07282111202D

 18 18  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
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  1  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
   10.8909    2.7976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  6  0  0  0
M  END
>  <Mol_ID> (141)
376

>  <Formula> (141)
C14H13NaO3

>  <MolWeight> (141)
252.24099

>  <Cat> (141)
S1626

>  <Name> (141)
Naproxen Sodium

>  <Synonyms> (141)
Anaprox, Naprelan 

>  <Target> (141)
COX

>  <Form> (141)
Sodium Salt

>  <CAS> (141)
26159-34-2

>  <URL> (141)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/07282111202D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 O   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
    1.2082    6.2879    0.0000 C   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
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    5.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852    5.9938    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 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  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 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (142)
377

>  <Formula> (142)
C12H9N3O5S

>  <MolWeight> (142)
307.28196

>  <Cat> (142)
S1627

>  <Name> (142)
Nitazoxanide (Alinia, Annita)

>  <Synonyms> (142)
Daxon, Dexidex, Kidonax, Pacovanton, Paramix, Nitax, Zox, Nitazox, Toza

>  <Target> (142)
Others

>  <Form> (142)
Free Base

>  <CAS> (142)
55981-09-4

>  <URL> (142)
http://www.selleckchem.com/products/Nitazoxanide(Alinia).html

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/07282111202D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 26  1  6  0  0  0
 17 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 33  2  0  0  0  0
M  END
>  <Mol_ID> (143)
378

>  <Formula> (143)
C24H31FO6

>  <MolWeight> (143)
434.4977432

>  <Cat> (143)
S1628

>  <Name> (143)
Triamcinolone Acetonide

>  <Synonyms> (143)
Azmacort

>  <Target> (143)
Glucocorticoid Receptor

>  <Form> (143)
Free Base

>  <CAS> (143)
76-25-5 

>  <URL> (143)
http://www.selleckchem.com/products/Triamcinolone-Acetonide.html

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/07282111202D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (144)
380

>  <Formula> (144)
C5H4N4O

>  <MolWeight> (144)
136.11146

>  <Cat> (144)
S1630

>  <Name> (144)
Allopurinol (Zyloprim)

>  <Synonyms> (144)
Aloprim

>  <Target> (144)
Others

>  <Form> (144)
Free Base

>  <CAS> (144)
315-30-0

>  <URL> (144)
http://www.selleckchem.com/products/Allopurinol(Zyloprim).html

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.2220    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (145)
381

>  <Formula> (145)
C5H4N4NaO+

>  <MolWeight> (145)
159.10123

>  <Cat> (145)
S1631

>  <Name> (145)
Allopurinol Sodium (Aloprim)

>  <Synonyms> (145)
 Lopurin, Zyloprim, Aloprim

>  <Target> (145)
Others

>  <Form> (145)
Sodium Salt

>  <CAS> (145)
17795-21-0

>  <URL> (145)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
ACCOLATE (zafirlukast).cdx
csChFnd80/07282111202D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.3726    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3726    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5270    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    3.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    3.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4998    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4366    4.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8060    4.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2386    5.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3019    6.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9325    6.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9989    7.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4300    8.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6033    6.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5368    5.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0344    7.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3991    7.6982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.7514    8.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6991    8.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991    6.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7413    7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0936    7.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4560    8.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4660    9.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1137    9.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1272   10.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 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 14  1  0  0  0  0
  7 19  1  0  0  0  0
  9 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 33 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
 39 40  2  0  0  0  0
 40 33  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (146)
382

>  <Formula> (146)
C31H33N3O6S

>  <MolWeight> (146)
575.67522

>  <Cat> (146)
S1633

>  <Name> (146)
Zafirlukast (Accolate)

>  <Synonyms> (146)
Accolate, Accoleit, Vanticon

>  <Target> (146)
LTR

>  <Form> (146)
Free Base

>  <CAS> (146)
107753-78-6

>  <URL> (146)
http://www.selleckchem.com/products/Zafirlukast(Accolate).html

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/07282111202D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 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
    7.2831    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  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
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (147)
383

>  <Formula> (147)
C13H18O2

>  <MolWeight> (147)
206.28082

>  <Cat> (147)
S1638

>  <Name> (147)
Ibuprofen (Advil)

>  <Synonyms> (147)
Brufen, Nurofen, Motrin 

>  <Target> (147)
COX

>  <Form> (147)
Free Base

>  <CAS> (147)
15687-27-1

>  <URL> (147)
http://www.selleckchem.com/products/Ibuprofen(Advil).html

$$$$
ALBENZA (albendazole).cdx
csChFnd80/07282111202D

 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> (148)
384

>  <Formula> (148)
C12H15N3O2S

>  <MolWeight> (148)
265.3314

>  <Cat> (148)
S1640

>  <Name> (148)
Albendazole (Albenza)

>  <Synonyms> (148)
Albenza, Eskazole, Zentel, Andazol 

>  <Target> (148)
Microtubule Associated

>  <Form> (148)
Free Base

>  <CAS> (148)
54965-21-8

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

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/07282111202D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  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    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    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
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    7.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3896    6.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065    6.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6669    5.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1028    7.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  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
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
  2 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 23 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  6  0  0  0
M  END
>  <Mol_ID> (149)
386

>  <Formula> (149)
C24H40O4

>  <MolWeight> (149)
392.572

>  <Cat> (149)
S1643

>  <Name> (149)
Ursodiol (Actigal Urso)

>  <Synonyms> (149)
Ursodeoxycholic acid, UDCA, Ursosan, Ursofalk, Urso Forte, Udiliv 

>  <Target> (149)
Others

>  <Form> (149)
Free Base

>  <CAS> (149)
128-13-2

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

$$$$
ACTIN-N (nitrofurazone).cdx
csChFnd80/07282111202D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3950    2.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    3.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    3.2282    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0173    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    1.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7018    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3471    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8690    4.6109    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
  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 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
M  END
>  <Mol_ID> (150)
387

>  <Formula> (150)
C6H6N4O4

>  <MolWeight> (150)
198.13624

>  <Cat> (150)
S1644

>  <Name> (150)
Nitrofurazone (Nitrofural)

>  <Synonyms> (150)
Nitrofural, Furacilin, ACTIN-N, Otofuran 

>  <Target> (150)
Antifection

>  <Form> (150)
Free Base

>  <CAS> (150)
59-87-0

>  <URL> (150)
http://www.selleckchem.com/products/Nitrofurazone(ACTIN-N).html

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    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
    3.6331    4.1927    0.0000 O   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
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 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  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (151)
388

>  <Formula> (151)
C16H14O3

>  <MolWeight> (151)
254.28056

>  <Cat> (151)
S1645

>  <Name> (151)
Ketoprofen (Actron)

>  <Synonyms> (151)
Orudis, Oruvail 

>  <Target> (151)
COX

>  <Form> (151)
Free Base

>  <CAS> (151)
22071-15-4

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

$$$$
Adenosine.cdx
csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6943    1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6561    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    3.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    5.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678    4.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937    5.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    6.5665    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
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  6 10  1  0  0  0  0
  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  7  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
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (152)
389

>  <Formula> (152)
C10H13N5O4

>  <MolWeight> (152)
267.24132

>  <Cat> (152)
S1647

>  <Name> (152)
Adenosine (Adenocard)

>  <Synonyms> (152)
Adenocard

>  <Target> (152)
Others

>  <Form> (152)
Free Base

>  <CAS> (152)
58-61-7

>  <URL> (152)
http://www.selleckchem.com/products/Adenosine(Adenocard).html

$$$$
Artemisinin.cdx
csChFnd80/07282111202D

 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
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    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> (153)
390

>  <Formula> (153)
C15H22O5

>  <MolWeight> (153)
282.33218

>  <Cat> (153)
S1282

>  <Name> (153)
Artemisinin

>  <Synonyms> (153)
Qinghaosu

>  <Target> (153)
Antifection

>  <Form> (153)
Free Base

>  <CAS> (153)
63968-64-9

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

$$$$
Artesunate.cdx
csChFnd80/07282111202D

 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> (154)
391

>  <Formula> (154)
C19H28O8

>  <MolWeight> (154)
384.42082

>  <Cat> (154)
S2265

>  <Name> (154)
Artesunate

>  <Synonyms> (154)
N/A

>  <Target> (154)
STAT

>  <Form> (154)
Free Base

>  <CAS> (154)
88495-63-0

>  <URL> (154)
http://www.selleckchem.com/products/Artesunate.html

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3376    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    5.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    1.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6619    2.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4878    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9644    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    2.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10 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
 10  5  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (155)
394

>  <Formula> (155)
C10H14N2O5

>  <MolWeight> (155)
242.22856

>  <Cat> (155)
S1651

>  <Name> (155)
Telbivudine (Sebivo, Tyzeka)

>  <Synonyms> (155)
N/A

>  <Target> (155)
Reverse Transcriptase

>  <Form> (155)
Free Base

>  <CAS> (155)
3424-98-4

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

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/07282111202D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  5 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (156)
395

>  <Formula> (156)
C13H12O2

>  <MolWeight> (156)
200.23318

>  <Cat> (156)
S1652

>  <Name> (156)
Monobenzone (Benoquin)

>  <Synonyms> (156)
Benoquin

>  <Target> (156)
Tyrosinase

>  <Form> (156)
Free Base

>  <CAS> (156)
103-16-2

>  <URL> (156)
http://www.selleckchem.com/products/Monobenzone(Benoquin).html

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/07282111202D

 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> (157)
396

>  <Formula> (157)
C20H28O2

>  <MolWeight> (157)
300.43512

>  <Cat> (157)
S1653

>  <Name> (157)
All-trans Retinoic Acid (Tretinoin)

>  <Synonyms> (157)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (157)
Retinoid Receptor

>  <Form> (157)
Free Base

>  <CAS> (157)
302-79-4

>  <URL> (157)
http://www.selleckchem.com/products/Tretinoin(Aberela).html

$$$$
AZOLID (phenylbutazone).cdx
csChFnd80/07282111202D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.5403    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    3.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    6.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    1.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    6.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8801    1.3188    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  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  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
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (158)
397

>  <Formula> (158)
C19H20N2O2

>  <MolWeight> (158)
308.3743

>  <Cat> (158)
S1654

>  <Name> (158)
Phenylbutazone (Butazolidin, Butatron)

>  <Synonyms> (158)
Bute, Butazolidin, Butatron 

>  <Target> (158)
COX

>  <Form> (158)
Free Base

>  <CAS> (158)
50-33-9

>  <URL> (158)
http://www.selleckchem.com/products/Phenylbutazone(Butazolidin).html

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/07282111202D

 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> (159)
398

>  <Formula> (159)
C24H21F2NO3

>  <MolWeight> (159)
409.4252464

>  <Cat> (159)
S1655

>  <Name> (159)
Ezetimibe (Zetia)

>  <Synonyms> (159)
Zetia, Ezetrol

>  <Target> (159)
Others

>  <Form> (159)
Free Base

>  <CAS> (159)
163222-33-1

>  <URL> (159)
http://www.selleckchem.com/products/Ezetimibe(Zetia).html

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/07282111202D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (160)
402

>  <Formula> (160)
C4H4FN3O

>  <MolWeight> (160)
129.0924632

>  <Cat> (160)
S1666

>  <Name> (160)
Flucytosine (Ancobon)

>  <Synonyms> (160)
5-fluorocytosine, Ancotil

>  <Target> (160)
Antifection

>  <Form> (160)
Free Base

>  <CAS> (160)
2022-85-7

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

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/07282111202D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    5.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9306    6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782    5.8857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    5.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114    8.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 14 27  1  1  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (161)
403

>  <Formula> (161)
C24H31ClO7

>  <MolWeight> (161)
466.95174

>  <Cat> (161)
S1669

>  <Name> (161)
Loteprednol etabonate

>  <Synonyms> (161)
Alrex, Lotemax

>  <Target> (161)
Glucocorticoid Receptor

>  <Form> (161)
Free Base

>  <CAS> (161)
82034-46-6

>  <URL> (161)
http://www.selleckchem.com/products/Loteprednol-etabonate.html

$$$$
AMINOPHYLLINE (aminophylline).cdx
csChFnd80/07282111202D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.7540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3829    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    7.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    9.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    9.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    8.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    6.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    9.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   10.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    5.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    0.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    2.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    2.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -1.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
 10 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  2  0  0  0  0
 20 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (162)
406

>  <Formula> (162)
C16H24N10O4

>  <MolWeight> (162)
420.42636

>  <Cat> (162)
S1673

>  <Name> (162)
Aminophylline (Truphylline)

>  <Synonyms> (162)
Somopphyllin, Aminocadol, Phyllocontin 

>  <Target> (162)
PDE

>  <Form> (162)
Ethylenediamine

>  <CAS> (162)
317-34-0 

>  <URL> (162)
http://www.selleckchem.com/products/Aminophylline(Truphylline).html

$$$$
Amorolfine Hydrochloride.cdx
csChFnd80/07282111202D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6289    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.9875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6784    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    3.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0991    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 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
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 20 22  1  1  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (163)
407

>  <Formula> (163)
C21H36ClNO

>  <MolWeight> (163)
353.96964

>  <Cat> (163)
S1676

>  <Name> (163)
Amorolfine Hydrochloride

>  <Synonyms> (163)
Amorolfin, Curanail, Loceryl, Locetar, Odenil 

>  <Target> (163)
Antifection

>  <Form> (163)
Hydrochloride

>  <CAS> (163)
78613-38-4

>  <URL> (163)
http://www.selleckchem.com/products/Amorolfine-Hydrochloride.html

$$$$
AMPHICOL (chloramphenicol).cdx
csChFnd80/07282111202D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    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
    4.8582    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4997    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  1  0  0  0
 11 19  1  1  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (164)
408

>  <Formula> (164)
C11H12Cl2N2O5

>  <MolWeight> (164)
323.12938

>  <Cat> (164)
S1677

>  <Name> (164)
Chloramphenicol (Chloromycetin)

>  <Synonyms> (164)
Alficetyn, Chlornitromycin, Chloromycetin 

>  <Target> (164)
Antifection

>  <Form> (164)
Free Base

>  <CAS> (164)
56-75-7

>  <URL> (164)
http://www.selleckchem.com/products/Chloramphenicol(Chloromycetin).html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/07282111202D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (165)
409

>  <Formula> (165)
C10H20N2S4

>  <MolWeight> (165)
296.5392

>  <Cat> (165)
S1680

>  <Name> (165)
Disulfiram (Antabuse)

>  <Synonyms> (165)
Antabuse, Antabus

>  <Target> (165)
Dehydrogenase

>  <Form> (165)
Free Base

>  <CAS> (165)
97-77-8

>  <URL> (165)
http://www.selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
APRISO (mesalamine).cdx
csChFnd80/07282111202D

 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> (166)
410

>  <Formula> (166)
C7H7NO3

>  <MolWeight> (166)
153.13538

>  <Cat> (166)
S1681

>  <Name> (166)
Mesalamine (Lialda)

>  <Synonyms> (166)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa 

>  <Target> (166)
I¦ÊB/IKK

>  <Form> (166)
Free Base

>  <CAS> (166)
89-57-6

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

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/07282111202D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.0421    9.6192    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    5.0254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0495    4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    5.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    6.3381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.2163    5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (167)
411

>  <Formula> (167)
C20H30BrNO3

>  <MolWeight> (167)
412.3611

>  <Cat> (167)
S1683

>  <Name> (167)
Ipratropium bromide

>  <Synonyms> (167)
Atrovent, Apovent, Aerovent

>  <Target> (167)
AChR

>  <Form> (167)
Bromide

>  <CAS> (167)
22254-24-6

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

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/07282111202D

 38 41  0  0  0  0  0  0  0  0999 V2000
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  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
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    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8977    8.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (168)
412

>  <Formula> (168)
C28H37FO7

>  <MolWeight> (168)
504.5875832

>  <Cat> (168)
S1688

>  <Name> (168)
Betamethasone Dipropionate (Diprolene)

>  <Synonyms> (168)
Diprospan, Diprolene, Diprosone, Diprolene AF 

>  <Target> (168)
Glucocorticoid Receptor

>  <Form> (168)
Free Base

>  <CAS> (168)
5593-20-4

>  <URL> (168)
http://www.selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/07282111202D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9259    6.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (169)
413

>  <Formula> (169)
C22H28O5

>  <MolWeight> (169)
372.45472

>  <Cat> (169)
S1689

>  <Name> (169)
Betapar (Meprednisone)

>  <Synonyms> (169)
Betanisona

>  <Target> (169)
Glucocorticoid Receptor

>  <Form> (169)
Free Base

>  <CAS> (169)
1247-42-3

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

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/07282111202D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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 16 23  1  1  0  0  0
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 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
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 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (170)
414

>  <Formula> (170)
C27H37FO6

>  <MolWeight> (170)
476.5774832

>  <Cat> (170)
S1690

>  <Name> (170)
Betamethasone valerate (Betnovate)

>  <Synonyms> (170)
Betnovate, Celestone, Betaderm, Luxiq

>  <Target> (170)
Glucocorticoid Receptor

>  <Form> (170)
Free Base

>  <CAS> (170)
2152-44-5 

>  <URL> (170)
http://www.selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
BILTRICIDE (praziquantel).cdx
csChFnd80/07282111202D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 O   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
    6.0580    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9927    0.0000 O   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
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0927    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  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  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (171)
415

>  <Formula> (171)
C19H24N2O2

>  <MolWeight> (171)
312.40606

>  <Cat> (171)
S1691

>  <Name> (171)
Praziquantel (Biltricide)

>  <Synonyms> (171)
Droncit

>  <Target> (171)
Antifection

>  <Form> (171)
Free Base

>  <CAS> (171)
55268-74-1

>  <URL> (171)
http://www.selleckchem.com/products/Praziquantel(Biltricide).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/07282111202D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    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
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (172)
419

>  <Formula> (172)
C21H30O5

>  <MolWeight> (172)
362.4599

>  <Cat> (172)
S1696

>  <Name> (172)
Hydrocortisone (Cortisol)

>  <Synonyms> (172)
Cortisol

>  <Target> (172)
Glucocorticoid Receptor

>  <Form> (172)
Free Base

>  <CAS> (172)
50-23-7

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

$$$$
DESOWEN (desonide).cdx
csChFnd80/07282111202D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1186    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    5.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    2.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    8.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 14 26  1  1  0  0  0
 12 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (173)
420

>  <Formula> (173)
C24H32O6

>  <MolWeight> (173)
416.50728

>  <Cat> (173)
S1701

>  <Name> (173)
Desonide

>  <Synonyms> (173)
Locapred, Topifug, Tridesilon

>  <Target> (173)
Glucocorticoid Receptor

>  <Form> (173)
Free Base

>  <CAS> (173)
638-94-8

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

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/07282111202D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.1388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    4.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    4.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  2  0  0  0  0
  4  8  1  1  0  0  0
M  END
>  <Mol_ID> (174)
421

>  <Formula> (174)
C10H12N4O3

>  <MolWeight> (174)
236.22728

>  <Cat> (174)
S1702

>  <Name> (174)
Didanosine (Videx)

>  <Synonyms> (174)
Videx EC 

>  <Target> (174)
NULL

>  <Form> (174)
Free Base

>  <CAS> (174)
69655-05-6

>  <URL> (174)
http://www.selleckchem.com/products/Didanosine(Videx).html

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/07282111202D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  5  1  6  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (175)
424

>  <Formula> (175)
C8H11N3O3S

>  <MolWeight> (175)
229.25624

>  <Cat> (175)
S1706

>  <Name> (175)
Lamivudine (Epivir)

>  <Synonyms> (175)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV 

>  <Target> (175)
Reverse Transcriptase

>  <Form> (175)
Free Base

>  <CAS> (175)
134678-17-4

>  <URL> (175)
http://www.selleckchem.com/products/Lamivudine(Epivir).html

$$$$
estradiol.cdx
csChFnd80/07282111202D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (176)
425

>  <Formula> (176)
C18H24O2

>  <MolWeight> (176)
272.38196

>  <Cat> (176)
S1709

>  <Name> (176)
Estradiol

>  <Synonyms> (176)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol 

>  <Target> (176)
Estrogen/progestogen Receptor

>  <Form> (176)
Free Base

>  <CAS> (176)
50-28-2

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

$$$$
FELDENE (piroxicam).cdx
csChFnd80/07282111202D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (177)
428

>  <Formula> (177)
C15H13N3O4S

>  <MolWeight> (177)
331.34642

>  <Cat> (177)
S1713

>  <Name> (177)
Piroxicam (Feldene)

>  <Synonyms> (177)
Roxam

>  <Target> (177)
COX 

>  <Form> (177)
Free Base

>  <CAS> (177)
36322-90-4

>  <URL> (177)
http://www.selleckchem.com/products/Piroxicam(Feldene).html

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/07282111202D

 34 35  0  0  0  0  0  0  0  0999 V2000
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   10.2481    0.3577    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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 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (178)
431

>  <Formula> (178)
C20H32N5O8P

>  <MolWeight> (178)
501.470541

>  <Cat> (178)
S1718

>  <Name> (178)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Synonyms> (178)
Bis-POM PMEA, Preveon, Hepsera 

>  <Target> (178)
Reverse Transcriptase

>  <Form> (178)
Free Base

>  <CAS> (178)
142340-99-6

>  <URL> (178)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

$$$$
HIVID (zalcitabine).cdx
csChFnd80/07282111202D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (179)
432

>  <Formula> (179)
C9H13N3O3

>  <MolWeight> (179)
211.21782

>  <Cat> (179)
S1719

>  <Name> (179)
Zalcitabine

>  <Synonyms> (179)
Hivid, Dideoxycytidine 

>  <Target> (179)
Reverse Transcriptase

>  <Form> (179)
Free Base

>  <CAS> (179)
7481-89-2

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

$$$$
IMURAN (azathioprine).cdx
csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (180)
433

>  <Formula> (180)
C9H7N7O2S

>  <MolWeight> (180)
277.26258

>  <Cat> (180)
S1721

>  <Name> (180)
Azathioprine (Azasan, Imuran)

>  <Synonyms> (180)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084 

>  <Target> (180)
Rho

>  <Form> (180)
Free Base

>  <CAS> (180)
446-86-6

>  <URL> (180)
http://www.selleckchem.com/products/Azathioprine(Azasan).html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/07282111202D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    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
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    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
  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
  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
 14 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 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
 17 24  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (181)
434

>  <Formula> (181)
C19H16ClNO4

>  <MolWeight> (181)
357.78764

>  <Cat> (181)
S1723

>  <Name> (181)
Indomethacin (Indocid, Indocin)

>  <Synonyms> (181)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (181)
COX

>  <Form> (181)
Free Base

>  <CAS> (181)
53-86-1

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

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/07282111202D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876    6.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  6  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (182)
438

>  <Formula> (182)
C22H30O5

>  <MolWeight> (182)
374.4706

>  <Cat> (182)
S1733

>  <Name> (182)
Methylprednisolone

>  <Synonyms> (182)
Medrol, Solu-Medrol, Medrone

>  <Target> (182)
Glucocorticoid Receptor

>  <Form> (182)
Free Base

>  <CAS> (182)
83-43-2

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

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/07282111202D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    3.4406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (183)
439

>  <Formula> (183)
C14H13N3O4S2

>  <MolWeight> (183)
351.40072

>  <Cat> (183)
S1734

>  <Name> (183)
Meloxicam (Mobic)

>  <Synonyms> (183)
Metacam, Parocin 

>  <Target> (183)
COX

>  <Form> (183)
Free Base

>  <CAS> (183)
71125-38-7

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

$$$$
Mesna.cdx
csChFnd80/07282111202D

  8  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    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
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (184)
440

>  <Formula> (184)
C2H5NaO3S2

>  <MolWeight> (184)
164.17907

>  <Cat> (184)
S1735

>  <Name> (184)
Mesna (Uromitexan, Mesnex)

>  <Synonyms> (184)
Uromitexan, Mesnex

>  <Target> (184)
Others

>  <Form> (184)
Sodium Salt

>  <CAS> (184)
19767-45-4

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

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/07282111202D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (185)
443

>  <Formula> (185)
C10H7N3S

>  <MolWeight> (185)
201.24768

>  <Cat> (185)
S1739

>  <Name> (185)
Thiabendazole

>  <Synonyms> (185)
Mintezol, Equizole

>  <Target> (185)
P450 (e.g. CYP17)

>  <Form> (185)
Free Base

>  <CAS> (185)
148-79-8

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

$$$$
MUCINEX (guaifenesin).cdx
csChFnd80/07282111202D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    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
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2578    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    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
    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  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
  9 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (186)
444

>  <Formula> (186)
C10H14O4

>  <MolWeight> (186)
198.21576

>  <Cat> (186)
S1740

>  <Name> (186)
Guaifenesin (Guaiphenesin)

>  <Synonyms> (186)
Guaiphenesin, Glyceryl guaiacolate

>  <Target> (186)
Others

>  <Form> (186)
Free Base

>  <CAS> (186)
93-14-1

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

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/07282111202D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    6.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    6.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  8  1  0  0  0  0
 12 17  1  0  0  0  0
  6 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
>  <Mol_ID> (187)
445

>  <Formula> (187)
C15H14N4O

>  <MolWeight> (187)
266.29786

>  <Cat> (187)
S1742

>  <Name> (187)
Nevirapine (Viramune)

>  <Synonyms> (187)
Viramune, BI-RG 587

>  <Target> (187)
Reverse Transcriptase

>  <Form> (187)
Free Base

>  <CAS> (187)
129618-40-2

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

$$$$
PYRAZINAMIDE (pyrazinamide).cdx
csChFnd80/07282111202D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (188)
449

>  <Formula> (188)
C5H5N3O

>  <MolWeight> (188)
123.1127

>  <Cat> (188)
S1762

>  <Name> (188)
Pyrazinamide (Pyrazinoic acid amide)

>  <Synonyms> (188)
Pezetamid, Pyrafat, Zinamide, Tebrazid, Pyrafat 

>  <Target> (188)
Antifection

>  <Form> (188)
Free Base

>  <CAS> (188)
98-96-4

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

$$$$
SPECTRACEF (cefditoren pivoxil).cdx
csChFnd80/07282111202D

 42 45  0  0  0  0  0  0  0  0999 V2000
    9.6186    4.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6186    3.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8311    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8311    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    3.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5470    1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9394    0.8659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5088    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    5.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8735    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6186    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8311    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6229    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2475    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4558    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6640    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6640    5.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0804    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    8.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0847    7.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    4.4786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    2.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1203    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  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  8  2  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  1  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 12 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <Mol_ID> (189)
451

>  <Formula> (189)
C25H28N6O7S3

>  <MolWeight> (189)
620.72082

>  <Cat> (189)
S1768

>  <Name> (189)
Cefditoren pivoxil

>  <Synonyms> (189)
Spectracef , Meiact

>  <Target> (189)
5-alpha Reductase 

>  <Form> (189)
Free Base

>  <CAS> (189)
117467-28-4 

>  <URL> (189)
http://www.selleckchem.com/products/Cefditoren-pivoxil.html

$$$$
SULFADIAZINE (sulfadiazine).cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 S   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
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  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
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (190)
452

>  <Formula> (190)
C10H10N4O2S

>  <MolWeight> (190)
250.277

>  <Cat> (190)
S1770

>  <Name> (190)
Sulfadiazine

>  <Synonyms> (190)
Adiazin, Adiazine, Debenal, Liquadiazine

>  <Target> (190)
Antifection

>  <Form> (190)
Free Base

>  <CAS> (190)
68-35-9

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

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/07282111202D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    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
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
  7 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
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (191)
453

>  <Formula> (191)
C18H18ClNS

>  <MolWeight> (191)
315.86022

>  <Cat> (191)
S1771

>  <Name> (191)
Chlorprothixene

>  <Synonyms> (191)
Cloxan, Taractan, Truxal

>  <Target> (191)
Dopamine Receptor

>  <Form> (191)
Free Base

>  <CAS> (191)
113-59-7

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

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/07282111202D

 35 38  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  2  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    2.7927    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
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    1.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  2 18  1  0  0  0  0
  6 19  2  0  0  0  0
  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  2  0  0  0  0
 14 24  1  0  0  0  0
 12 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 13  1  0  0  0  0
 28 29  1  0  0  0  0
 11 30  1  1  0  0  0
  5 31  1  6  0  0  0
  4 32  1  6  0  0  0
  7 33  1  6  0  0  0
  8 34  1  6  0  0  0
 11 35  1  6  0  0  0
M  END
>  <Mol_ID> (192)
454

>  <Formula> (192)
C22H24N2O9

>  <MolWeight> (192)
460.43396

>  <Cat> (192)
S1773

>  <Name> (192)
Oxytetracycline (Terramycin)

>  <Synonyms> (192)
Terramycin, Liquamycin

>  <Target> (192)
NULL

>  <Form> (192)
Free Base

>  <CAS> (192)
79-57-2

>  <URL> (192)
http://www.selleckchem.com/products/Oxytetracycline(Terramycin).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/07282111202D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (193)
455

>  <Formula> (193)
C5H5N5S

>  <MolWeight> (193)
167.1917

>  <Cat> (193)
S1774

>  <Name> (193)
Thioguanine

>  <Synonyms> (193)
6-Thioguanine

>  <Target> (193)
Others

>  <Form> (193)
Free Base

>  <CAS> (193)
154-42-7

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

$$$$
TRECATOR (ethionamide).cdx
csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (194)
457

>  <Formula> (194)
C8H10N2S

>  <MolWeight> (194)
166.2434

>  <Cat> (194)
S1777

>  <Name> (194)
Ethionamide

>  <Synonyms> (194)
2-ethylthioisonicotinamide, Trecator SC, Amidazine 

>  <Target> (194)
Antifection

>  <Form> (194)
Free Base

>  <CAS> (194)
536-33-4

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

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5190    5.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190    7.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    7.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3646    6.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    7.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    9.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  6  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (195)
460

>  <Formula> (195)
C10H13N5O4

>  <MolWeight> (195)
267.24132

>  <Cat> (195)
S1784

>  <Name> (195)
Vidarabine (Vira-A)

>  <Synonyms> (195)
Vira-A

>  <Target> (195)
5-alpha Reductase 

>  <Form> (195)
Free Base

>  <CAS> (195)
5536-17-4

>  <URL> (195)
http://www.selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/07282111202D

 57 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    9.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    8.5259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.9259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622   10.6259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    7.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    5.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4291    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    2.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    6.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    5.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.2332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    1.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    2.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    3.3939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3857    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1322    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  3  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  3 13  1  6  0  0  0
  8 14  1  0  0  0  0
  7 15  2  0  0  0  0
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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
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 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
 19 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 20  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 37 38  1  0  0  0  0
  6 39  1  1  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 33 42  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 41 44  1  6  0  0  0
 24 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
  2 49  1  1  0  0  0
 21 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 22  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 52  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Mol_ID> (196)
462

>  <Formula> (196)
C43H51N3O11

>  <MolWeight> (196)
785.87854

>  <Cat> (196)
S1790

>  <Name> (196)
Rifaximin (Xifaxan)

>  <Synonyms> (196)
Rifacol, Fatroximin

>  <Target> (196)
DNA/RNA Synthesis

>  <Form> (196)
Free Base

>  <CAS> (196)
80621-81-4

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

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/07282111202D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
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 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (197)
463

>  <Formula> (197)
C25H38O5

>  <MolWeight> (197)
418.56622

>  <Cat> (197)
S1792

>  <Name> (197)
Simvastatin (Zocor)

>  <Synonyms> (197)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (197)
HMG-CoA Reductase

>  <Form> (197)
Free Base

>  <CAS> (197)
79902-63-9

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

$$$$
ALTACE (ramipril).cdx
csChFnd80/07282111202D

 30 32  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
    3.6247    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1858    4.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8858    5.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    6.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1164    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391    8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    9.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659    8.6555    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
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 16 15  1  6  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
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 19  1  6  0  0  0
 22 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (198)
464

>  <Formula> (198)
C23H32N2O5

>  <MolWeight> (198)
416.51058

>  <Cat> (198)
S1793

>  <Name> (198)
Ramipril (Altace)

>  <Synonyms> (198)
Tritace

>  <Target> (198)
RAAS

>  <Form> (198)
Free Base

>  <CAS> (198)
87333-19-5

>  <URL> (198)
http://www.selleckchem.com/products/Ramipril(Altace).html

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/07282111202D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3117    3.5905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    4.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    1.4905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.3570    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    2.1905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5695    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    4.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    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
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  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  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (199)
467

>  <Formula> (199)
C13H23ClN4O3S

>  <MolWeight> (199)
350.86472

>  <Cat> (199)
S1801

>  <Name> (199)
Ranitidine Hydrochloride

>  <Synonyms> (199)
AH19065

>  <Target> (199)
Histamine Receptor antagonist

>  <Form> (199)
Hydrochloride

>  <CAS> (199)
66357-59-3

>  <URL> (199)
http://www.selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

$$$$
Acyclovir.cdx
csChFnd80/07282111202D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    1.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631    2.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5640    4.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5575    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (200)
469

>  <Formula> (200)
C8H11N5O3

>  <MolWeight> (200)
225.20464

>  <Cat> (200)
S1807

>  <Name> (200)
Acyclovir (Aciclovir)

>  <Synonyms> (200)
Aciclovir, Acycloguanosine, Zovirax 

>  <Target> (200)
Antifection

>  <Form> (200)
Free Base

>  <CAS> (200)
59277-89-3 

>  <URL> (200)
http://www.selleckchem.com/products/Acyclovir(Aciclovir).html

$$$$
CAPITROL (chloroxine).cdx
csChFnd80/07282111202D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    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
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (201)
475

>  <Formula> (201)
C9H5Cl2NO

>  <MolWeight> (201)
214.0481

>  <Cat> (201)
S1839

>  <Name> (201)
Chloroxine

>  <Synonyms> (201)
Capitrol

>  <Target> (201)
Antifection

>  <Form> (201)
Free Base

>  <CAS> (201)
773-76-2

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

$$$$
cimetidine.cdx
csChFnd80/07282111202D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    4.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.4307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4276    2.4165    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  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (202)
478

>  <Formula> (202)
C10H16N6S

>  <MolWeight> (202)
252.33924

>  <Cat> (202)
S1845

>  <Name> (202)
Cimetidine (Tagamet)

>  <Synonyms> (202)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil 

>  <Target> (202)
NULL

>  <Form> (202)
Free Base

>  <CAS> (202)
51481-61-9

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

$$$$
clemastine fumarate.cdx
csChFnd80/07282111202D

 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
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    5.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    6.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (203)
479

>  <Formula> (203)
C25H30ClNO5

>  <MolWeight> (203)
459.9624

>  <Cat> (203)
S1847

>  <Name> (203)
Clemastine Fumarate

>  <Synonyms> (203)
Tavist, Agasten 

>  <Target> (203)
Histamine Receptor

>  <Form> (203)
Fumarate

>  <CAS> (203)
14976-57-9

>  <URL> (203)
http://www.selleckchem.com/products/Clemastine-Fumarate.html

$$$$
Methylthiouracil.cdx
csChFnd80/07282111202D

  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> (204)
481

>  <Formula> (204)
C5H6N2OS

>  <MolWeight> (204)
142.17894

>  <Cat> (204)
S3138

>  <Name> (204)
Methylthiouracil

>  <Synonyms> (204)
N/A

>  <Target> (204)
Others

>  <Form> (204)
Free Base

>  <CAS> (204)
20547

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

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/07282111202D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (205)
482

>  <Formula> (205)
C6H7N3O

>  <MolWeight> (205)
137.13928

>  <Cat> (205)
S1937

>  <Name> (205)
Isoniazid (Tubizid)

>  <Synonyms> (205)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (205)
Angiogenesis

>  <Form> (205)
Free Base

>  <CAS> (205)
54-85-3

>  <URL> (205)
http://www.selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
MENADIONE (menadione).cdx
csChFnd80/07282111202D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (206)
485

>  <Formula> (206)
C11H8O2

>  <MolWeight> (206)
172.18002

>  <Cat> (206)
S1949

>  <Name> (206)
Menadione

>  <Synonyms> (206)
Vitamin K3

>  <Target> (206)
DNA/RNA Synthesis,phosphatase

>  <Form> (206)
Free Base

>  <CAS> (206)
58-27-5

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

$$$$
Methoxsalen.cdx
csChFnd80/07282111202D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (207)
487

>  <Formula> (207)
C12H8O4

>  <MolWeight> (207)
216.18952

>  <Cat> (207)
S1952

>  <Name> (207)
Methoxsalen (Oxsoralen)

>  <Synonyms> (207)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (207)
P450 (e.g. CYP17)

>  <Form> (207)
Free Base

>  <CAS> (207)
298-81-7

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

$$$$
Miconazole nitrate.cdx
csChFnd80/07282111202D

 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
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 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> (208)
488

>  <Formula> (208)
C18H15Cl4N3O4

>  <MolWeight> (208)
479.1414

>  <Cat> (208)
S1956

>  <Name> (208)
Miconazole nitrate

>  <Synonyms> (208)
Fungisdin, Albistat, Andergin, Daktacort

>  <Target> (208)
Antifection

>  <Form> (208)
Nitrate 

>  <CAS> (208)
22832-87-7

>  <URL> (208)
http://www.selleckchem.com/products/Miconazole-nitrate.html

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/07282111202D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.4333    7.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (209)
494

>  <Formula> (209)
C18H24BrNO4

>  <MolWeight> (209)
398.29146

>  <Cat> (209)
S1978

>  <Name> (209)
Methscopolamine (Pamine)

>  <Synonyms> (209)
N/A 

>  <Target> (209)
AChR

>  <Form> (209)
quaternary-N bromide salt

>  <CAS> (209)
155-41-9

>  <URL> (209)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

$$$$
untitled.cdx
csChFnd80/07282111202D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2788    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (210)
496

>  <Formula> (210)
C23H23ClFNO5

>  <MolWeight> (210)
447.8838232

>  <Cat> (210)
S2001

>  <Name> (210)
Elvitegravir (GS-9137)

>  <Synonyms> (210)
N/A 

>  <Target> (210)
Integrase 

>  <Form> (210)
Free Base

>  <CAS> (210)
697761-98-1

>  <URL> (210)
http://www.selleckchem.com/products/Elvitegravir.html

$$$$
untitled.cdx
csChFnd80/07282111202D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (211)
497

>  <Formula> (211)
C29H41F2N5O

>  <MolWeight> (211)
513.6655464

>  <Cat> (211)
S2003

>  <Name> (211)
Maraviroc

>  <Synonyms> (211)
UK-427857, Celsentri 

>  <Target> (211)
CCR5 

>  <Form> (211)
Free Base

>  <CAS> (211)
376348-65-1

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

$$$$
Raltegravir.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (212)
498

>  <Formula> (212)
C20H21FN6O5

>  <MolWeight> (212)
444.4163432

>  <Cat> (212)
S2005

>  <Name> (212)
Raltegravir (MK-0518)

>  <Synonyms> (212)
Isentress 

>  <Target> (212)
Integrase

>  <Form> (212)
Free Base

>  <CAS> (212)
518048-05-0

>  <URL> (212)
http://www.selleckchem.com/products/Raltegravir-(MK-0518).html

$$$$
pyrimethamine.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (213)
499

>  <Formula> (213)
C12H13ClN4

>  <MolWeight> (213)
248.71142

>  <Cat> (213)
S2006

>  <Name> (213)
Pyrimethamine

>  <Synonyms> (213)
Daraprim

>  <Target> (213)
NULL

>  <Form> (213)
Free Base

>  <CAS> (213)
58-14-0

>  <URL> (213)
http://www.selleckchem.com/products/Pyrimethamine.html

$$$$
Sulindac.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (214)
500

>  <Formula> (214)
C20H17FO3S

>  <MolWeight> (214)
356.4105832

>  <Cat> (214)
S2007

>  <Name> (214)
Sulindac (Clinoril)

>  <Synonyms> (214)
Clinoril, Aflodac, Sulreuma

>  <Target> (214)
NULL

>  <Form> (214)
Free Base

>  <CAS> (214)
38194-50-2

>  <URL> (214)
http://www.selleckchem.com/products/Sulindac(Clinoril).html

$$$$
Sclareolide.cdx
csChFnd80/07282111202D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (215)
501

>  <Formula> (215)
C16H26O2

>  <MolWeight> (215)
250.37644

>  <Cat> (215)
S2355

>  <Name> (215)
Sclareolide (Norambreinolide)

>  <Synonyms> (215)
Norambreinolide

>  <Target> (215)
Others

>  <Form> (215)
Free Base

>  <CAS> (215)
564-20-5

>  <URL> (215)
http://www.selleckchem.com/products/Sclareolide(Norambreinolide).html

$$$$
Silibinin.cdx
csChFnd80/07282111202D

 35 39  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (216)
503

>  <Formula> (216)
C25H22O10

>  <MolWeight> (216)
482.43618

>  <Cat> (216)
S2357

>  <Name> (216)
Silibinin (Silybin)

>  <Synonyms> (216)
Silybin

>  <Target> (216)
Others

>  <Form> (216)
Free Base

>  <CAS> (216)
22888-70-6

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

$$$$
Silymarin.cdx
csChFnd80/07282111202D

 35 39  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 11  2  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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  6 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  2  0  0  0  0
 24 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (217)
504

>  <Formula> (217)
C25H22O10

>  <MolWeight> (217)
482.43618

>  <Cat> (217)
S2358

>  <Name> (217)
Silymarin (Silybin B)

>  <Synonyms> (217)
Silybin B, Silibinin B

>  <Target> (217)
NULL

>  <Form> (217)
Free Base

>  <CAS> (217)
65666-07-1

>  <URL> (217)
http://www.selleckchem.com/products/Silymarin(Silybin-B).html

$$$$
Sinomenine.cdx
csChFnd80/07282111202D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3951    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 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    8.4683    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    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
  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
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  2  0  0  0  0
 18 20  1  0  0  0  0
  9 21  1  6  0  0  0
  7 22  1  6  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  6  0  0  0
M  END
>  <Mol_ID> (218)
505

>  <Formula> (218)
C19H23NO4

>  <MolWeight> (218)
329.39022

>  <Cat> (218)
S2359

>  <Name> (218)
Sinomenine (Cucoline)

>  <Synonyms> (218)
Cucoline, Kukoline, Coculine, Sabianine A 

>  <Target> (218)
Others

>  <Form> (218)
Free Base

>  <CAS> (218)
115-53-7

>  <URL> (218)
http://www.selleckchem.com/products/Sinomenine(Cucoline).html

$$$$
Tangeretin.cdx
csChFnd80/07282111202D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (219)
507

>  <Formula> (219)
C20H20O7

>  <MolWeight> (219)
372.3686

>  <Cat> (219)
S2363

>  <Name> (219)
Tangeretin (Tangeritin)

>  <Synonyms> (219)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (219)
ROS

>  <Form> (219)
Free Base

>  <CAS> (219)
481-53-8

>  <URL> (219)
http://www.selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Tanshinone I.cdx
csChFnd80/07282111202D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
  6 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (220)
508

>  <Formula> (220)
C18H12O3

>  <MolWeight> (220)
276.28608

>  <Cat> (220)
S2364

>  <Name> (220)
Tanshinone I

>  <Synonyms> (220)
N/A

>  <Target> (220)
Others

>  <Form> (220)
Free Base

>  <CAS> (220)
568-73-0

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

$$$$
Tanshinone IIA.cdx
csChFnd80/07282111202D

 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  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    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
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    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 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  2  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  0  0  0  0
M  END
>  <Mol_ID> (221)
509

>  <Formula> (221)
C19H18O3

>  <MolWeight> (221)
294.34442

>  <Cat> (221)
S2365

>  <Name> (221)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (221)
Tanshinone B, Tanshinone II

>  <Target> (221)
Lipase

>  <Form> (221)
Free Base

>  <CAS> (221)
568-72-9

>  <URL> (221)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Troxerutin.cdx
csChFnd80/07282111202D

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 O   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
   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7490    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538   10.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6289   10.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4207    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.3024    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
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 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
 13  9  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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  6 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 38 39  1  0  0  0  0
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M  END
>  <Mol_ID> (222)
511

>  <Formula> (222)
C33H42O19

>  <MolWeight> (222)
742.67518

>  <Cat> (222)
S2369

>  <Name> (222)
Troxerutin

>  <Synonyms> (222)
Trihydroxyethylrutin, Troxerutin

>  <Target> (222)
Thrombin

>  <Form> (222)
Free Base

>  <CAS> (222)
7085-55-4

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

$$$$
Vanillylacetone.cdx
csChFnd80/07282111202D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (223)
513

>  <Formula> (223)
C11H14O3

>  <MolWeight> (223)
194.22706

>  <Cat> (223)
S2371

>  <Name> (223)
Vanillylacetone

>  <Synonyms> (223)
N/A

>  <Target> (223)
Others

>  <Form> (223)
Free Base

>  <CAS> (223)
122-48-5

>  <URL> (223)
http://www.selleckchem.com/products/Vanillylacetone.html

$$$$
Xanthone.cdx
csChFnd80/07282111202D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
>  <Mol_ID> (224)
514

>  <Formula> (224)
C13H8O2

>  <MolWeight> (224)
196.20142

>  <Cat> (224)
S2372

>  <Name> (224)
Xanthone (Genicide)

>  <Synonyms> (224)
Genicide, Benzophenone oxide, Diphenylene ketone oxide 

>  <Target> (224)
Others

>  <Form> (224)
Free Base

>  <CAS> (224)
90-47-1 

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

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/07282111202D

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3326    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5450    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7373   10.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9398   10.9011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   10.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3644   10.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.9398   12.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690   14.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 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
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  6  0  0  0
 23 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
  1 32  1  1  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 13 36  2  0  0  0  0
  9 37  1  1  0  0  0
 12 38  1  1  0  0  0
 17 39  1  1  0  0  0
 24 40  1  1  0  0  0
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 28 42  1  1  0  0  0
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 27 47  1  6  0  0  0
 41 48  1  0  0  0  0
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 29 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 55 57  1  6  0  0  0
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 54 59  1  1  0  0  0
 52 60  1  1  0  0  0
 57 61  2  0  0  0  0
 57 62  1  0  0  0  0
 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (225)
518

>  <Formula> (225)
C42H65NO16

>  <MolWeight> (225)
839.9626

>  <Cat> (225)
S2376

>  <Name> (225)
Ammonium Glycyrrhizinate (AMGZ)

>  <Synonyms> (225)
AMGZ

>  <Target> (225)
Dehydrogenase

>  <Form> (225)
Glycyrrhizic acid salt

>  <CAS> (225)
1407-03-0

>  <URL> (225)
http://www.selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

$$$$
Butylscopolamine bromide.cdx
csChFnd80/07282111202D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.5396    6.5698    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.4722    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0999    5.4760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3953    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6783    6.7887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0999    8.2398    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.9638    6.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    5.0225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6783    7.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    7.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    3.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874    8.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   10.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   11.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   12.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    9.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  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
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19  8  1  6  0  0  0
 14 20  1  6  0  0  0
 13 21  1  6  0  0  0
 12 22  1  6  0  0  0
 11 23  1  1  0  0  0
 10 24  1  1  0  0  0
  9 25  2  0  0  0  0
 24 26  1  0  0  0  0
 15 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
 15 31  1  0  0  0  0
M  END
>  <Mol_ID> (226)
520

>  <Formula> (226)
C21H30BrNO4

>  <MolWeight> (226)
440.3712

>  <Cat> (226)
S2378

>  <Name> (226)
Butylscopolamine bromide (Scopolamine butylb

>  <Synonyms> (226)
Scopolamine butylbromide, Butylhyoscine

>  <Target> (226)
Others

>  <Form> (226)
Bromide

>  <CAS> (226)
149-64-4

>  <URL> (226)
http://www.selleckchem.com/products/Butylscopolamine-bromide(Scopolamine-butylbromide).html

$$$$
Gastrodin.cdx
csChFnd80/07282111202D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    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
    1.2124    6.2879    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  1  0  0  0
  6  8  1  1  0  0  0
  2  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  6  0  0  0
  3 19  1  6  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (227)
524

>  <Formula> (227)
C13H18O7

>  <MolWeight> (227)
286.27782

>  <Cat> (227)
S2383

>  <Name> (227)
Gastrodin (Gastrodine)

>  <Synonyms> (227)
Gastrodine

>  <Target> (227)
Others

>  <Form> (227)
Free Base

>  <CAS> (227)
62499-27-8 

>  <URL> (227)
http://www.selleckchem.com/products/Gastrodin(Gastrodine).html

$$$$
Hordenine.cdx
csChFnd80/07282111202D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (228)
526

>  <Formula> (228)
C10H15NO

>  <MolWeight> (228)
165.2322

>  <Cat> (228)
S2385

>  <Name> (228)
Hordenine

>  <Synonyms> (228)
N,N-dimethyl-4-hydroxyphenylethylamine 

>  <Target> (228)
Antifection

>  <Form> (228)
Free Base

>  <CAS> (228)
539-15-1 

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

$$$$

csChFnd80/07282111202D

 46 51  0  0  0  0  0  0  0  0999 V2000
    2.2778    9.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    7.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    7.2620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    7.9620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    9.3620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4903   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1276    7.9620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1276    9.3620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9152   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3132    7.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7132    7.0578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7027   10.7620    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9069    8.7349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    6.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3400   10.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3400   11.4620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9152   11.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7090   11.4328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7090    7.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525    9.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1234   10.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3486   12.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7016   12.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   12.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   11.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   12.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    6.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8276    6.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0840    8.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5424    7.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    9.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   10.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632    3.0474    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  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  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  5 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  6  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  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
 19 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
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  7 32  1  0  0  0  0
 28 33  1  6  0  0  0
  9 34  1  1  0  0  0
 29 35  1  1  0  0  0
 31 36  1  1  0  0  0
 36 37  1  0  0  0  0
  6 38  1  6  0  0  0
 38 39  1  0  0  0  0
  4 40  1  1  0  0  0
  7 41  1  1  0  0  0
  8 42  1  1  0  0  0
 33 43  1  0  0  0  0
 13 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
>  <Mol_ID> (229)
528

>  <Formula> (229)
C32H45BrN2O8

>  <MolWeight> (229)
665.6123

>  <Cat> (229)
S2387

>  <Name> (229)
Lappaconite Hydrobromide

>  <Synonyms> (229)
N/A

>  <Target> (229)
Others

>  <Form> (229)
Hydrobromide

>  <CAS> (229)
97792-45-5 

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

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/07282111202D

 42 45  0  0  0  0  0  0  0  0999 V2000
    8.4307    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434   10.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4818    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647   10.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3245    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    7.3584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0136    8.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008    9.4590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5880    8.7588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5880    7.3584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008    6.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008   10.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   11.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    4.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4005    4.1391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4005    1.3955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6293    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    5.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    9.4565    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
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
  9 13  2  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
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  1  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
 26 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 33 39  1  1  0  0  0
 32 40  1  1  0  0  0
 34 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  END
>  <Mol_ID> (230)
530

>  <Formula> (230)
C27H34O14

>  <MolWeight> (230)
582.55046

>  <Cat> (230)
S2389

>  <Name> (230)
Naringin Dihydrochalcone (Naringin DC)

>  <Synonyms> (230)
Naringin DC

>  <Target> (230)
Phospholipase (e.g. PLA)

>  <Form> (230)
Free Base

>  <CAS> (230)
18916-17-1

>  <URL> (230)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Polydatin.cdx
csChFnd80/07282111202D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 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
  6 24  1  1  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (231)
531

>  <Formula> (231)
C20H22O8

>  <MolWeight> (231)
390.38388

>  <Cat> (231)
S2390

>  <Name> (231)
Polydatin(Piceid)

>  <Synonyms> (231)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside 

>  <Target> (231)
Phospholipase (e.g. PLA)

>  <Form> (231)
Free Base

>  <CAS> (231)
65914-17-2

>  <URL> (231)
http://www.selleckchem.com/products/Polydatin(Piceid).html

$$$$
Nimesulide.cdx
csChFnd80/07282111202D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    8.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    5.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
  9 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  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (232)
533

>  <Formula> (232)
C13H12N2O5S

>  <MolWeight> (232)
308.30978

>  <Cat> (232)
S2040

>  <Name> (232)
Nimesulide

>  <Synonyms> (232)
N/A

>  <Target> (232)
COX

>  <Form> (232)
Free Base

>  <CAS> (232)
51803-78-2

>  <URL> (232)
http://www.selleckchem.com/products/nimesulide.html

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/07282111202D

 26 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6082    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288    1.5483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8206    3.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2371    2.2458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4453    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6535    2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4453    0.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3288    0.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5371    3.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7288    0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0722    1.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  1  0  0  0
  9 13  1  6  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
 19 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  1  0  0  0
 18 24  1  6  0  0  0
 16 25  1  6  0  0  0
M  END
>  <Mol_ID> (233)
534

>  <Formula> (233)
C12H19NO10

>  <MolWeight> (233)
337.27996

>  <Cat> (233)
S2615

>  <Name> (233)
Noradrenaline bitartrate monohydrate (Levoph

>  <Synonyms> (233)
N/A 

>  <Target> (233)
Adrenergic Receptor

>  <Form> (233)
bitartrate monohydrate

>  <CAS> (233)
108341-18-0

>  <URL> (233)
http://www.selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

$$$$
Oxytetracycline dihydrate.cdx
csChFnd80/07282111202D

 37 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.7229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    6.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    7.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7579    4.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    4.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  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 13  1  0  0  0  0
  3 19  1  0  0  0  0
 11 20  1  0  0  0  0
  7 21  2  0  0  0  0
  7  8  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 17 26  1  0  0  0  0
 13 27  1  6  0  0  0
 18 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 14 31  1  6  0  0  0
  9 32  1  6  0  0  0
 10 33  1  1  0  0  0
 10 34  1  6  0  0  0
 12 35  1  6  0  0  0
M  END
>  <Mol_ID> (234)
536

>  <Formula> (234)
C22H28N2O11

>  <MolWeight> (234)
496.46452

>  <Cat> (234)
S2052

>  <Name> (234)
Oxytetracycline dihydrate

>  <Synonyms> (234)
N/A

>  <Target> (234)
Others

>  <Form> (234)
Dihydrate

>  <CAS> (234)
6153-64-6

>  <URL> (234)
http://www.selleckchem.com/products/oxytetracycline-dihydrate.html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/07282111202D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    5.1194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    4.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    2.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    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
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (235)
537

>  <Formula> (235)
C19H21ClN2O3S

>  <MolWeight> (235)
392.89964

>  <Cat> (235)
S2046

>  <Name> (235)
Pioglitazone hydrochloride (Actos)

>  <Synonyms> (235)
N/A 

>  <Target> (235)
P450 (e.g. CYP17)

>  <Form> (235)
Hydrochloride

>  <CAS> (235)
112529-15-4

>  <URL> (235)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
TZ-3 (tioconazole)cdx.cdx
csChFnd80/07282111202D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.6280    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    7.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198    4.4210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    8.6137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.0234    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6322    2.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5358    2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4726    3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7726    4.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4032    4.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    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
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 10 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  1  0  0  0  0
 22 18  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (236)
539

>  <Formula> (236)
C16H13Cl3N2OS

>  <MolWeight> (236)
387.71122

>  <Cat> (236)
S1910

>  <Name> (236)
Tioconazole

>  <Synonyms> (236)
N/A

>  <Target> (236)
Antifection

>  <Form> (236)
Free Base

>  <CAS> (236)
65899-73-2

>  <URL> (236)
http://www.selleckchem.com/products/tioconazole.html

$$$$
Valaciclovir hydrochloride.cdx
csChFnd80/07282111202D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    6.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    2.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    3.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    3.2424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4558    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (237)
540

>  <Formula> (237)
C13H21ClN6O4

>  <MolWeight> (237)
360.79664

>  <Cat> (237)
S1876

>  <Name> (237)
Valaciclovir HCl

>  <Synonyms> (237)
N/A

>  <Target> (237)
Antifection

>  <Form> (237)
Hydrochloride

>  <CAS> (237)
124832-27-5 

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

$$$$
PENETREX (enoxacin).cdx
csChFnd80/07282111202D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  5  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (238)
546

>  <Formula> (238)
C15H17FN4O3

>  <MolWeight> (238)
320.3188832

>  <Cat> (238)
S1756

>  <Name> (238)
Enoxacin (Penetrex)

>  <Synonyms> (238)
Almitil, Bactidan, Bactidron, Comprecin, Enoksetin, Enoxen, Enroxil, Enoxin, Enoxor, Flumark, Gyrami 

>  <Target> (238)
Topoisomerase

>  <Form> (238)
Free Base

>  <CAS> (238)
74011-58-8

>  <URL> (238)
http://www.selleckchem.com/products/Enoxacin(Penetrex).html

$$$$
Lapatinib freebase.cdx
csChFnd80/07282111202D

 40 44  0  0  0  0  0  0  0  0999 V2000
   10.0945    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3069    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5194    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5194    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3069    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7318    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9442    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9442    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7318    9.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7318    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9400    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9400    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1525    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3649    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3649    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1525    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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553

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581.0575432

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S2111

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Lapatinib

>  <Synonyms> (239)
N/A

>  <Target> (239)
EGFR, HER2

>  <Form> (239)
Free Base

>  <CAS> (239)
231277-92-2

>  <URL> (239)
http://www.selleckchem.com/products/lapatinib.html

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PA-824.cdx
csChFnd80/07282111202D

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556

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C14H12F3N3O5

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359.2573896

>  <Cat> (240)
S1162

>  <Name> (240)
PA-824

>  <Synonyms> (240)
N/A

>  <Target> (240)
Antifection

>  <Form> (240)
Free Base

>  <CAS> (240)
187235-37-6

>  <URL> (240)
http://www.selleckchem.com/products/pa-824.html

$$$$
Pefloxacine mesylate.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (241)
560

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C18H24FN3O6S

>  <MolWeight> (241)
429.4630632

>  <Cat> (241)
S1855

>  <Name> (241)
Pefloxacin mesylate

>  <Synonyms> (241)
N/A

>  <Target> (241)
Antifection

>  <Form> (241)
Mesylate

>  <CAS> (241)
70458-95-6

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

$$$$
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csChFnd80/07282111202D

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564

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>  <MolWeight> (242)
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BX-795

>  <Synonyms> (242)
N/A

>  <Target> (242)
PDK-1, IKK

>  <Form> (242)
Free Base

>  <CAS> (242)
702675-74-9

>  <URL> (242)
http://www.selleckchem.com/products/bx-795.html

$$$$
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>  <Mol_ID> (247)
587

>  <Formula> (247)
C26H25ClF3N5O3

>  <MolWeight> (247)
547.9566096

>  <Cat> (247)
S2784

>  <Name> (247)
TAK-285

>  <Synonyms> (247)
N/A

>  <Target> (247)
EGFR, HER2

>  <Form> (247)
Free Base

>  <CAS> (247)
871026-44-7

>  <URL> (247)
http://www.selleckchem.com/products/tak-285.html

$$$$
A-803467.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (248)
588

>  <Formula> (248)
C19H16ClNO4

>  <MolWeight> (248)
357.78764

>  <Cat> (248)
S2785

>  <Name> (248)
A-803467

>  <Synonyms> (248)
N/A 

>  <Target> (248)
Sodium Channel 

>  <Form> (248)
Free Base

>  <CAS> (248)
944261-79-4

>  <URL> (248)
http://www.selleckchem.com/products/a-803467.html

$$$$
Laquinimod(ABR-215062).cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (249)
589

>  <Formula> (249)
C19H17ClN2O3

>  <MolWeight> (249)
356.80288

>  <Cat> (249)
S2787

>  <Name> (249)
Laquinimod (ABR-215062)

>  <Synonyms> (249)
N/A 

>  <Target> (249)
Immunology & Inflammation related

>  <Form> (249)
Free Base

>  <CAS> (249)
248281-84-7

>  <URL> (249)
http://www.selleckchem.com/products/laquinimod-abr-215062.html

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/07282111202D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (250)
594

>  <Formula> (250)
C14H24N2O3

>  <MolWeight> (250)
268.35196

>  <Cat> (250)
S3019

>  <Name> (250)
Ciclopirox ethanolamine

>  <Synonyms> (250)
N/A

>  <Target> (250)
ATPase

>  <Form> (250)
Ethanolamine

>  <CAS> (250)
41621-49-2

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

$$$$
Rimonabant.cdx
csChFnd80/07282111202D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (251)
595

>  <Formula> (251)
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>  <Synonyms> (251)
N/A 

>  <Target> (251)
Cannabinoid Receptor 

>  <Form> (251)
Free Base

>  <CAS> (251)
168273-06-1

>  <URL> (251)
http://www.selleckchem.com/products/rimonabant-sr141716.html

$$$$
Bufexamac.cdx
csChFnd80/07282111202D

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Bufexamac

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HDAC 

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Free Base

>  <CAS> (252)
2438-72-4

>  <URL> (252)
http://www.selleckchem.com/products/bufexamac.html

$$$$
Piceatannol.cdx
csChFnd80/07282111202D

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Piceatannol

>  <Synonyms> (253)
N/A 

>  <Target> (253)
Others

>  <Form> (253)
Free Base

>  <CAS> (253)
10083-24-6

>  <URL> (253)
http://www.selleckchem.com/products/piceatannol.html

$$$$
Sotrastaurin£¨AEB071£©.cdx
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601

>  <Formula> (254)
C25H22N6O2

>  <MolWeight> (254)
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>  <Cat> (254)
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>  <Name> (254)
Sotrastaurin (AEB071)

>  <Synonyms> (254)
N/A 

>  <Target> (254)
PKC 

>  <Form> (254)
Free Base

>  <CAS> (254)
425637-18-9

>  <URL> (254)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
Lonafarnib.cdx
csChFnd80/07282111202D

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>  <Synonyms> (255)
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>  <Target> (255)
Transferase

>  <Form> (255)
Free Base

>  <CAS> (255)
193275-84-2

>  <URL> (255)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Bindarit.cdx
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M  END
>  <Mol_ID> (256)
607

>  <Formula> (256)
C19H20N2O3

>  <MolWeight> (256)
324.3737

>  <Cat> (256)
S3032

>  <Name> (256)
Bindarit

>  <Synonyms> (256)
N/A 

>  <Target> (256)
Others

>  <Form> (256)
Free Base

>  <CAS> (256)
130641-38-2

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

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (257)
610

>  <Formula> (257)
C41H42N4O8

>  <MolWeight> (257)
718.79418

>  <Cat> (257)
S1786

>  <Name> (257)
Verteporfin (Visudyne)

>  <Synonyms> (257)
Visudyne

>  <Target> (257)
5-alpha Reductase 

>  <Form> (257)
Free Base

>  <CAS> (257)
129497-78-5

>  <URL> (257)
http://www.selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (258)
611

>  <Formula> (258)
C38H54N6O11S

>  <MolWeight> (258)
802.93396

>  <Cat> (258)
S1457

>  <Name> (258)
Atazanavir sulfate

>  <Synonyms> (258)
BMS-232632-05, Reyataz 

>  <Target> (258)
HIV Protease

>  <Form> (258)
Sulfate

>  <CAS> (258)
229975-97-7

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

$$$$
GSK2118436.cdx
csChFnd80/07282111202D

 35 38  0  0  0  0  0  0  0  0999 V2000
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   11.2522    9.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0062   10.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (259)
615

>  <Formula> (259)
C23H20F3N5O2S2

>  <MolWeight> (259)
519.5624096

>  <Cat> (259)
S2807

>  <Name> (259)
Dabrafenib (GSK2118436)

>  <Synonyms> (259)
N/A 

>  <Target> (259)
Raf

>  <Form> (259)
Free Base

>  <CAS> (259)
1195765-45-7

>  <URL> (259)
http://www.selleckchem.com/products/dabrafenib-gsk2118436a.html

$$$$
CEP33779.cdx
csChFnd80/07282111202D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
>  <Mol_ID> (260)
620

>  <Formula> (260)
C24H26N6O2S

>  <MolWeight> (260)
462.56724

>  <Cat> (260)
S2806

>  <Name> (260)
CEP33779

>  <Synonyms> (260)
N/A

>  <Target> (260)
JAK

>  <Form> (260)
Free Base

>  <CAS> (260)
1257704-57-6

>  <URL> (260)
http://www.selleckchem.com/products/cep33779.html

$$$$
Pravastatin sodium.cdx
csChFnd80/07282111202D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.2024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  2 11  1  1  0  0  0
  5 12  1  1  0  0  0
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 10 14  1  1  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (261)
622

>  <Formula> (261)
C23H35NaO7

>  <MolWeight> (261)
446.50957

>  <Cat> (261)
S3036

>  <Name> (261)
Pravastatin sodium

>  <Synonyms> (261)
Selektine 

>  <Target> (261)
HMG-CoA Reductase

>  <Form> (261)
Free Base

>  <CAS> (261)
81131-70-6

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

$$$$
Daunomycin HCL.cdx
csChFnd80/07282111202D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077   12.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3284    8.3243    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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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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 18 13  1  0  0  0  0
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 10 21  2  0  0  0  0
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 14 23  1  0  0  0  0
 11 24  1  0  0  0  0
 18 25  1  1  0  0  0
 16 26  1  1  0  0  0
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 27 28  1  0  0  0  0
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 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (262)
623

>  <Formula> (262)
C27H30ClNO10

>  <MolWeight> (262)
563.9808

>  <Cat> (262)
S3035

>  <Name> (262)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (262)
N/A 

>  <Target> (262)
Telomerase

>  <Form> (262)
Hydrochloride

>  <CAS> (262)
23541-50-6

>  <URL> (262)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
Quercetin.cdx
csChFnd80/07282111202D

 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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    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
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 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (263)
625

>  <Formula> (263)
C15H10O7

>  <MolWeight> (263)
302.2357

>  <Cat> (263)
S2391

>  <Name> (263)
Quercetin (Sophoretin)

>  <Synonyms> (263)
Meletin, Quercetine

>  <Target> (263)
PI3K, PKC, Src, Sirtuin

>  <Form> (263)
Free Base

>  <CAS> (263)
117-39-5

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

$$$$
Naringenin.cdx
csChFnd80/07282111202D

 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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    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 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> (264)
628

>  <Formula> (264)
C15H12O5

>  <MolWeight> (264)
272.25278

>  <Cat> (264)
S2394

>  <Name> (264)
Naringenin

>  <Synonyms> (264)
N/A

>  <Target> (264)
P450

>  <Form> (264)
Free Base

>  <CAS> (264)
480-41-1

>  <URL> (264)
http://www.selleckchem.com/products/Naringenin.html

$$$$
Palmatine hydrochloride.cdx
csChFnd80/07282111202D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 N   0  3  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    4.8951    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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  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
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (265)
630

>  <Formula> (265)
C21H22ClNO4

>  <MolWeight> (265)
387.85668

>  <Cat> (265)
S2397

>  <Name> (265)
Palmatine chloride

>  <Synonyms> (265)
Palmatine hydrochloride

>  <Target> (265)
Others

>  <Form> (265)
Chloride

>  <CAS> (265)
10605-02-4

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

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/07282111202D

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.8976    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
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4404    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2803    6.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0679    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1477    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4130    3.8122    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  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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  8 15  2  0  0  0  0
 10 16  1  0  0  0  0
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 27 28  1  0  0  0  0
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 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
 32 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
 39 40  2  0  0  0  0
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M  END
>  <Mol_ID> (266)
633

>  <Formula> (266)
C33H34N6O6

>  <MolWeight> (266)
610.65966

>  <Cat> (266)
S2037

>  <Name> (266)
Candesartan cilexetil (Atacand)

>  <Synonyms> (266)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116 

>  <Target> (266)
RAAS

>  <Form> (266)
Free Base

>  <CAS> (266)
145040-37-5

>  <URL> (266)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
S-(+)-Rolipram.cdx
csChFnd80/07282111202D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.6538    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4456    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4333    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5027    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5659    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8902    1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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C16H21NO3

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S-(+)-Rolipram

>  <Synonyms> (267)
N/A

>  <Target> (267)
PDE

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Free Base

>  <CAS> (267)
85416-73-5

>  <URL> (267)
http://www.selleckchem.com/products/sRolipram.html

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csChFnd80/07282111202D

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C17H14Cl2F2N2O3

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Roflumilast (Daxas)

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Daxas

>  <Target> (268)
PDE

>  <Form> (268)
Free Base

>  <CAS> (268)
162401-32-3

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

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AZD8330.cdx
csChFnd80/07282111202D

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642

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C16H17FIN3O4

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S2134

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AZD8330

>  <Synonyms> (269)
N/A 

>  <Target> (269)
MEK

>  <Form> (269)
Free Base

>  <CAS> (269)
869357-68-6

>  <URL> (269)
http://www.selleckchem.com/products/AZD8330(ARRY-424704).html

$$$$
Biotin.cdx
csChFnd80/07282111202D

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C10H16N2O3S

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Biotin (Vitamin B7)

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N/A

>  <Target> (270)
Vitamin

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Free Base

>  <CAS> (270)
58-85-5

>  <URL> (270)
http://www.selleckchem.com/products/biotin-vitamin-b7.html

$$$$
Dexamethasone acetate.cdx
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Dexamethasone acetate

>  <Synonyms> (271)
N/A

>  <Target> (271)
IL Receptor,Autophagy

>  <Form> (271)
Free Base

>  <CAS> (271)
1177-87-3

>  <URL> (271)
http://www.selleckchem.com/products/dexamethasone-acetate.html

$$$$
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 10  9  1  0  0  0  0
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M  END
>  <Mol_ID> (272)
648

>  <Formula> (272)
C23H28N4O4S

>  <MolWeight> (272)
456.55782

>  <Cat> (272)
S2149

>  <Name> (272)
GSK1292263

>  <Synonyms> (272)
N/A

>  <Target> (272)
GPR 

>  <Form> (272)
Free Base

>  <CAS> (272)
1032823-75-8

>  <URL> (272)
http://www.selleckchem.com/products/GSK1292263.html

$$$$
Moguisteine.cdx
csChFnd80/07282111202D

 23 24  0  0  0  0  0  0  0  0999 V2000
   11.2870    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0746    2.1024    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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  2  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (273)
650

>  <Formula> (273)
C16H21NO5S

>  <MolWeight> (273)
339.40664

>  <Cat> (273)
S3104

>  <Name> (273)
Moguisteine

>  <Synonyms> (273)
N/A 

>  <Target> (273)
Others

>  <Form> (273)
Free Base

>  <CAS> (273)
119637-67-1

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

$$$$
Nadifloxacin.cdx
csChFnd80/07282111202D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
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  3 14  1  0  0  0  0
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 19 20  1  0  0  0  0
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M  END
>  <Mol_ID> (274)
651

>  <Formula> (274)
C19H21FN2O4

>  <MolWeight> (274)
360.3794432

>  <Cat> (274)
S3105

>  <Name> (274)
Nadifloxacin

>  <Synonyms> (274)
Nadixa 

>  <Target> (274)
Antifection

>  <Form> (274)
Free Base

>  <CAS> (274)
124858-35-1

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

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/07282111202D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.1550    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (275)
652

>  <Formula> (275)
C20H24ClN

>  <MolWeight> (275)
313.86426

>  <Cat> (275)
S3183

>  <Name> (275)
Amitriptyline HCl 

>  <Synonyms> (275)
N/A 

>  <Target> (275)
5-HT Receptor

>  <Form> (275)
hydrochloride

>  <CAS> (275)
549-18-8

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

$$$$
Tebipenem pivoxil.cdx
csChFnd80/07282111202D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 30  9  1  0  0  0  0
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 35 31  2  0  0  0  0
M  END
>  <Mol_ID> (276)
656

>  <Formula> (276)
C22H31N3O6S2

>  <MolWeight> (276)
497.62804

>  <Cat> (276)
S2159

>  <Name> (276)
Tebipenem pivoxil (L-084)

>  <Synonyms> (276)
L-084, TBPM-PI, ME1211 

>  <Target> (276)
Antifection

>  <Form> (276)
Free Base

>  <CAS> (276)
161715-24-8

>  <URL> (276)
http://www.selleckchem.com/products/Tebipenem-pivoxil(L-084).html

$$$$
raf265.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (277)
657

>  <Formula> (277)
C24H16F6N6O

>  <MolWeight> (277)
518.4138592

>  <Cat> (277)
S2161

>  <Name> (277)
RAF265 (CHIR-265)

>  <Synonyms> (277)
N/A 

>  <Target> (277)
Raf, VEGFR

>  <Form> (277)
Free Base

>  <CAS> (277)
927880-90-8

>  <URL> (277)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (278)
658

>  <Formula> (278)
C24H30ClN3O5

>  <MolWeight> (278)
475.9651

>  <Cat> (278)
S2170

>  <Name> (278)
ITF2357 (Givinostat)

>  <Synonyms> (278)
N/A 

>  <Target> (278)
HDAC 

>  <Form> (278)
Chloride

>  <CAS> (278)
732302-99-7

>  <URL> (278)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Daphnetin.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (279)
659

>  <Formula> (279)
C9H6O4

>  <MolWeight> (279)
178.14154

>  <Cat> (279)
S2554

>  <Name> (279)
Daphnetin

>  <Synonyms> (279)
N/A 

>  <Target> (279)
DNA/RNA Synthesis

>  <Form> (279)
Free Base

>  <CAS> (279)
486-35-1

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

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (280)
660

>  <Formula> (280)
C7H17Cl2N2O3P

>  <MolWeight> (280)
279.101241

>  <Cat> (280)
S2057

>  <Name> (280)
Cyclophosphamide monohydrate

>  <Synonyms> (280)
N/A

>  <Target> (280)
DNA alkylator

>  <Form> (280)
Monohydrate

>  <CAS> (280)
6055-19-2

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

$$$$
LY2784544.cdx
csChFnd80/07282111202D

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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  2 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 18  2  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 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
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (281)
662

>  <Formula> (281)
C23H25ClFN7O

>  <MolWeight> (281)
469.9423032

>  <Cat> (281)
S2179

>  <Name> (281)
Gandotinib (LY2784544)

>  <Synonyms> (281)
N/A

>  <Target> (281)
JAK 

>  <Form> (281)
Free Base

>  <CAS> (281)
1229236-86-5

>  <URL> (281)
http://www.selleckchem.com/products/LY2784544.html

$$$$
MLN2238.cdx
csChFnd80/07282111202D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6073    0.0000 O   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    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (282)
663

>  <Formula> (282)
C14H19BCl2N2O4

>  <MolWeight> (282)
361.02866

>  <Cat> (282)
S2180

>  <Name> (282)
Ixazomib (MLN2238)

>  <Synonyms> (282)
N/A

>  <Target> (282)
Proteasome 

>  <Form> (282)
Free Base

>  <CAS> (282)
1072833-77-2

>  <URL> (282)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/07282111202D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    7.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2229    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  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  1  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
 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
 12 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
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (283)
664

>  <Formula> (283)
C19H19ClN2

>  <MolWeight> (283)
310.82056

>  <Cat> (283)
S4012

>  <Name> (283)
Desloratadine 

>  <Synonyms> (283)
N/A

>  <Target> (283)
Histamine Receptor

>  <Form> (283)
Free Base

>  <CAS> (283)
100643-71-8

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

$$$$
Ornidazole.cdx
csChFnd80/07282111202D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4116    5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    3.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    3.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    5.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    2.8436    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.4512    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1742    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.6169    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9700    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724    2.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9611    4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (284)
665

>  <Formula> (284)
C7H10ClN3O3

>  <MolWeight> (284)
219.6256

>  <Cat> (284)
S3121

>  <Name> (284)
Ornidazole

>  <Synonyms> (284)
N/A 

>  <Target> (284)
Antifection

>  <Form> (284)
Free Base

>  <CAS> (284)
16773-42-5

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

$$$$
MLN9708.cdx
csChFnd80/07282111202D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    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
   12.1370    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3537    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    7.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561    2.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9339    6.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9440    7.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2862    6.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3561    1.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4561    2.9907    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
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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
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
>  <Mol_ID> (285)
667

>  <Formula> (285)
C20H23BCl2N2O9

>  <MolWeight> (285)
517.12162

>  <Cat> (285)
S2181

>  <Name> (285)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (285)
N/A

>  <Target> (285)
Proteasome

>  <Form> (285)
Free Base

>  <CAS> (285)
1201902-80-8

>  <URL> (285)
http://www.selleckchem.com/products/MLN9708.html

$$$$
ivermectin.cdx
csChFnd80/07282111202D

 68 74  0  0  0  0  0  0  0  0999 V2000
   14.5754    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5754    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7878    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0002    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2439    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4210    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2439    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2085    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5796    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2127    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2127    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0002   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7878    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4251    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6375    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6375   11.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4251   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2127   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1401    4.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8458   11.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8458    9.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0540    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8458    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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http://www.selleckchem.com/products/Sulfanilamide.html

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841290-81-1

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Free Base

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917111-44-5

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http://www.selleckchem.com/products/CYT997.html

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Pim

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Free Base

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1025065-69-3

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http://www.selleckchem.com/products/SGI-1776.html

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208255-80-5

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>  <Target> (293)
HER2

>  <Form> (293)
Free Base

>  <CAS> (293)
366017-09-6

>  <URL> (293)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

$$$$
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>  <Formula> (294)
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453.53558

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>  <Name> (294)
SB590885

>  <Synonyms> (294)
GSK2118436 

>  <Target> (294)
Raf

>  <Form> (294)
Free Base

>  <CAS> (294)
405554-55-4 

>  <URL> (294)
http://www.selleckchem.com/products/SB590885.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/07282111202D

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690

>  <Formula> (295)
C22H18O11

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>  <Cat> (295)
S2250

>  <Name> (295)
(-)-Epigallocatechin gallate

>  <Synonyms> (295)
EGCG

>  <Target> (295)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (295)
Free Base

>  <CAS> (295)
989-51-5

>  <URL> (295)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
AESCULIN.cdx
csChFnd80/07282111202D

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694

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C15H16O9

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S2258

>  <Name> (296)
Aesculin (Esculin)

>  <Synonyms> (296)
Esculin

>  <Target> (296)
Others

>  <Form> (296)
Free Base

>  <CAS> (296)
531-75-9

>  <URL> (296)
http://www.selleckchem.com/products/Aesculin(Esculin).html

$$$$
Andrographolide.cdx
csChFnd80/07282111202D

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NF-¦ÊB

>  <Form> (297)
Free Base

>  <CAS> (297)
5508-58-7

>  <URL> (297)
http://www.selleckchem.com/products/Andrographolide.html

$$$$
Apigenin.cdx
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 10  4  1  0  0  0  0
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>  <Mol_ID> (298)
697

>  <Formula> (298)
C15H10O5

>  <MolWeight> (298)
270.2369

>  <Cat> (298)
S2262

>  <Name> (298)
Apigenin

>  <Synonyms> (298)
N/A

>  <Target> (298)
P450

>  <Form> (298)
Free Base

>  <CAS> (298)
520-36-5

>  <URL> (298)
http://www.selleckchem.com/products/Apigenin.html

$$$$
Arbutin.cdx
csChFnd80/07282111202D

 19 20  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
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M  END
>  <Mol_ID> (299)
698

>  <Formula> (299)
C12H16O7

>  <MolWeight> (299)
272.25124

>  <Cat> (299)
S2263

>  <Name> (299)
Arbutin (Uva, p-Arbutin)

>  <Synonyms> (299)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside 

>  <Target> (299)
Estrogen/progestogen Receptor

>  <Form> (299)
Free Base

>  <CAS> (299)
497-76-7

>  <URL> (299)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Asiatic acid.cdx
csChFnd80/07282111202D

 38 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (300)
700

>  <Formula> (300)
C30H48O5

>  <MolWeight> (300)
488.69912

>  <Cat> (300)
S2266

>  <Name> (300)
Asiatic acid

>  <Synonyms> (300)
N/A

>  <Target> (300)
p38 MAPK

>  <Form> (300)
Free Base

>  <CAS> (300)
464-92-6

>  <URL> (300)
http://www.selleckchem.com/products/Asiatic-acid.html

$$$$
Baicalein.cdx
csChFnd80/07282111202D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (301)
701

>  <Formula> (301)
C15H10O5

>  <MolWeight> (301)
270.2369

>  <Cat> (301)
S2268

>  <Name> (301)
Baicalein

>  <Synonyms> (301)
N/A

>  <Target> (301)
P450

>  <Form> (301)
Free Base

>  <CAS> (301)
491-67-8

>  <URL> (301)
http://www.selleckchem.com/products/Baicalein.html

$$$$
Baicalin.cdx
csChFnd80/07282111202D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (302)
704

>  <Formula> (302)
C21H18O11

>  <MolWeight> (302)
446.36102

>  <Cat> (302)
S2269

>  <Name> (302)
Baicalin

>  <Synonyms> (302)
N/A

>  <Target> (302)
GABA Receptor

>  <Form> (302)
Free Base

>  <CAS> (302)
21967-41-9

>  <URL> (302)
http://www.selleckchem.com/products/Baicalin.html

$$$$

csChFnd80/07282111202D

 52 54  0  0  0  0  0  0  0  0999 V2000
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   10.4281    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
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 52 41  1  6  0  0  0
M  END
>  <Mol_ID> (303)
705

>  <Formula> (303)
C38H72N2O12

>  <MolWeight> (303)
748.98448

>  <Cat> (303)
s1835

>  <Name> (303)
Azithromycin

>  <Synonyms> (303)
CP-62993, XZ-450

>  <Target> (303)
autophagy

>  <Form> (303)
Free Base

>  <CAS> (303)
83905-01-5

>  <URL> (303)
http://www.selleckchem.com/products/azithromycin-zithromax.h

$$$$
VX 765.cdx
csChFnd80/07282111202D

 35 37  0  0  0  0  0  0  0  0999 V2000
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   15.2095    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    5.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    1.7552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   11.5764    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 15  1  0  0  0  0
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 27 25  1  6  0  0  0
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M  END
>  <Mol_ID> (304)
706

>  <Formula> (304)
C24H33ClN4O6

>  <MolWeight> (304)
508.99502

>  <Cat> (304)
S2228

>  <Name> (304)
Belnacasan (VX-765)

>  <Synonyms> (304)
N/A

>  <Target> (304)
Caspase

>  <Form> (304)
Free Base

>  <CAS> (304)
273404-37-8

>  <URL> (304)
http://www.selleckchem.com/products/VX-765.html

$$$$
Bengenin.cdx
csChFnd80/07282111202D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (305)
707

>  <Formula> (305)
C14H16O9

>  <MolWeight> (305)
328.27144

>  <Cat> (305)
S2270

>  <Name> (305)
Bergenin (Cuscutin)

>  <Synonyms> (305)
Cuscutin

>  <Target> (305)
Others

>  <Form> (305)
Free Base

>  <CAS> (305)
477-90-7

>  <URL> (305)
http://www.selleckchem.com/products/Bergenin-(Cuscutin).html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/07282111202D

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    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> (306)
708

>  <Formula> (306)
C20H18ClNO4

>  <MolWeight> (306)
371.81422

>  <Cat> (306)
S2271

>  <Name> (306)
Berberine chloride

>  <Synonyms> (306)
N/A

>  <Target> (306)
Antifection

>  <Form> (306)
chloride

>  <CAS> (306)
633-65-8

>  <URL> (306)
http://www.selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Bilobalide.cdx
csChFnd80/07282111202D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.2921    5.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    4.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9921    3.4147    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4247    4.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1595    2.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2921    1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    2.0832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1247    2.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2574    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247    4.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    4.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    2.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    5.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5842    2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770    2.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4551    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  2  1  1  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  4  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
  5 11  1  6  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  6  0  0  0
 13 15  2  0  0  0  0
  2 16  2  0  0  0  0
 10 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  5 23  1  1  0  0  0
  8 24  1  1  0  0  0
  6 25  1  1  0  0  0
M  END
>  <Mol_ID> (307)
709

>  <Formula> (307)
C15H18O8

>  <MolWeight> (307)
326.29862

>  <Cat> (307)
S2276

>  <Name> (307)
Bilobalide

>  <Synonyms> (307)
N/A

>  <Target> (307)
Others

>  <Form> (307)
Free Base

>  <CAS> (307)
33570-04-6

>  <URL> (307)
http://www.selleckchem.com/products/Bilobalide.html

$$$$
Caffeic acid.cdx
csChFnd80/07282111202D

 13 13  0  0  0  0  0  0  0  0999 V2000
    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
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   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
    6.0706    3.5073    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  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
M  END
>  <Mol_ID> (308)
710

>  <Formula> (308)
C9H8O4

>  <MolWeight> (308)
180.15742

>  <Cat> (308)
S2277

>  <Name> (308)
Caffeic acid

>  <Synonyms> (308)
N/A

>  <Target> (308)
Others

>  <Form> (308)
Free Base

>  <CAS> (308)
331-39-5

>  <URL> (308)
http://www.selleckchem.com/products/Caffeic-acid.html

$$$$
Chlorogenic acid.cdx
csChFnd80/07282111202D

 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> (309)
711

>  <Formula> (309)
C16H18O9

>  <MolWeight> (309)
354.30872

>  <Cat> (309)
S2280

>  <Name> (309)
Chlorogenic acid

>  <Synonyms> (309)
N/A

>  <Target> (309)
Others

>  <Form> (309)
Free Base

>  <CAS> (309)
327-97-9

>  <URL> (309)
http://www.selleckchem.com/products/Chlorogenic-acid.html

$$$$
Cinchonidine.cdx
csChFnd80/07282111202D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1021    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8087    6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4485    8.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  1  0  0  0
 12 23  1  1  0  0  0
 19 24  1  1  0  0  0
M  END
>  <Mol_ID> (310)
713

>  <Formula> (310)
C19H22N2O

>  <MolWeight> (310)
294.39078

>  <Cat> (310)
S2282

>  <Name> (310)
Cinchonidine

>  <Synonyms> (310)
N/A

>  <Target> (310)
Antifection

>  <Form> (310)
Free Base

>  <CAS> (310)
485-71-2

>  <URL> (310)
http://www.selleckchem.com/products/Cinchonidine.html

$$$$
Cryptotanshinone.cdx
csChFnd80/07282111202D

 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
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    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> (311)
714

>  <Formula> (311)
C19H20O3

>  <MolWeight> (311)
296.3603

>  <Cat> (311)
S2285

>  <Name> (311)
Cryptotanshinone

>  <Synonyms> (311)
N/A

>  <Target> (311)
STAT

>  <Form> (311)
Free Base

>  <CAS> (311)
35825-57-1

>  <URL> (311)
http://www.selleckchem.com/products/Cryptotanshinone.html

$$$$
Cyclosporin A.cdx
csChFnd80/07282111202D

 85 85  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   12.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1497   11.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   11.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5788   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   14.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455   15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6621    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7121    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3494    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9867    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4116    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9867    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7065    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1141    5.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5189    5.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8165    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9837   11.2244    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
  4  5  2  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
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 10  5  1  0  0  0  0
  8 11  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
 15 16  2  0  0  0  0
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 17 13  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
  2 25  1  0  0  0  0
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 27 28  2  0  0  0  0
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 25 31  1  1  0  0  0
 31 32  1  0  0  0  0
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  6 35  1  1  0  0  0
  1 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 10 40  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  6  0  0  0
 14 43  2  0  0  0  0
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 55 56  1  0  0  0  0
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 57 58  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
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 29 64  1  6  0  0  0
 56 65  1  6  0  0  0
 53 66  1  1  0  0  0
 59 67  1  1  0  0  0
 62 68  1  1  0  0  0
 52 69  2  0  0  0  0
 55 70  2  0  0  0  0
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 63 84  1  0  0  0  0
 44 85  1  1  0  0  0
M  END
>  <Mol_ID> (312)
716

>  <Formula> (312)
C62H111N11O12

>  <MolWeight> (312)
1202.61124

>  <Cat> (312)
S2286

>  <Name> (312)
Cyclosporin A

>  <Synonyms> (312)
Cyclosporine A

>  <Target> (312)
phosphatase

>  <Form> (312)
Free Base

>  <CAS> (312)
59865-13-3

>  <URL> (312)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
dihydroartemisinin.cdx
csChFnd80/07282111202D

 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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
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 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
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 10 21  1  6  0  0  0
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 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (313)
718

>  <Formula> (313)
C15H24O5

>  <MolWeight> (313)
284.34806

>  <Cat> (313)
S2290

>  <Name> (313)
Dihydroartemisinin (DHA)

>  <Synonyms> (313)
N/A 

>  <Target> (313)
Others

>  <Form> (313)
Free Base

>  <CAS> (313)
71939-50-9

>  <URL> (313)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
DL-Carnitine hydrochloride.cdx
csChFnd80/07282111202D

 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
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    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
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  4  7  1  0  0  0  0
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  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> (314)
719

>  <Formula> (314)
C7H16ClNO3

>  <MolWeight> (314)
197.65984

>  <Cat> (314)
S2293

>  <Name> (314)
DL-Carnitine hydrochloride

>  <Synonyms> (314)
N/A

>  <Target> (314)
Others

>  <Form> (314)
Hydrochloride

>  <CAS> (314)
461-05-2

>  <URL> (314)
http://www.selleckchem.com/products/DL-Carnitine-hydrochloride.html

$$$$
Enoxolone.cdx
csChFnd80/07282111202D

 38 42  0  0  0  0  0  0  0  0999 V2000
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    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  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 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  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  2  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    8.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   10.7851    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  2  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 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
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  0  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
  2 29  1  6  0  0  0
  3 30  1  0  0  0  0
  4 31  1  6  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 21 34  1  6  0  0  0
 21 35  1  1  0  0  0
 14 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (315)
721

>  <Formula> (315)
C30H46O4

>  <MolWeight> (315)
470.68384

>  <Cat> (315)
S2296

>  <Name> (315)
Enoxolone (Glycyrrhetin)

>  <Synonyms> (315)
Glycyrrhetin, Uralenic acid 

>  <Target> (315)
Dehydrogenase

>  <Form> (315)
Free Base

>  <CAS> (315)
471-53-4

>  <URL> (315)
http://www.selleckchem.com/products/Enoxolone(Glycyrrhetin).html

$$$$
Fisetin.cdx
csChFnd80/07282111202D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (316)
723

>  <Formula> (316)
C15H10O6

>  <MolWeight> (316)
286.2363

>  <Cat> (316)
S2298

>  <Name> (316)
Fisetin (Fustel)

>  <Synonyms> (316)
Fustel, Viset

>  <Target> (316)
Sirtuin

>  <Form> (316)
Free Base

>  <CAS> (316)
528-48-3

>  <URL> (316)
http://www.selleckchem.com/products/Fisetin(Fustel).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/07282111202D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    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  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    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
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   14.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   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
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4830    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  2  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 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
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  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 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
 55 58  1  0  0  0  0
 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (317)
726

>  <Formula> (317)
C42H62O16

>  <MolWeight> (317)
822.93208

>  <Cat> (317)
S2302

>  <Name> (317)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (317)
N/A

>  <Target> (317)
Others

>  <Form> (317)
Free Base

>  <CAS> (317)
1405-86-3

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

$$$$

csChFnd80/07282111202D

 67 73  0  0  0  0  0  0  0  0999 V2000
    8.8495  -10.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495  -11.6925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0619  -12.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743  -11.6925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2743  -10.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0619   -9.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4868  -12.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992  -11.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992  -10.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4868   -9.5925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9116   -9.5925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9116   -8.1925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6992   -7.4925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4868   -8.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2431  -10.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0660   -8.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2431   -7.7599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6412  -12.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330  -11.6925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2743   -8.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992   -8.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992   -6.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4330  -10.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0081  -11.6925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2206  -12.3925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (318)
728

>  <Formula> (318)
C47H80O17

>  <MolWeight> (318)
917.1279

>  <Cat> (318)
S2306

>  <Name> (318)
Gynostemma Extract

>  <Synonyms> (318)
N/A

>  <Target> (318)
Others

>  <Form> (318)
Free Base

>  <CAS> (318)
80321-63-7 

>  <URL> (318)
http://www.selleckchem.com/products/Gynostemma-Extract.html

$$$$
Hesperetin.cdx
csChFnd80/07282111202D

 22 24  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> (319)
731

>  <Formula> (319)
C16H14O6

>  <MolWeight> (319)
302.27876

>  <Cat> (319)
S2308

>  <Name> (319)
Hesperetin

>  <Synonyms> (319)
N/A

>  <Target> (319)
Histamine Receptor

>  <Form> (319)
Free Base

>  <CAS> (319)
520-33-2

>  <URL> (319)
http://www.selleckchem.com/products/Hesperetin.html

$$$$
Hesperidin.cdx
csChFnd80/07282111202D

 43 47  0  0  0  0  0  0  0  0999 V2000
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 10  8  1  1  0  0  0
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M  END
>  <Mol_ID> (320)
732

>  <Formula> (320)
C28H34O15

>  <MolWeight> (320)
610.56056

>  <Cat> (320)
S2309

>  <Name> (320)
Hesperidin

>  <Synonyms> (320)
N/A

>  <Target> (320)
NULL

>  <Form> (320)
Free Base

>  <CAS> (320)
520-26-3

>  <URL> (320)
http://www.selleckchem.com/products/Hesperidin.html

$$$$
Honokiol.cdx
csChFnd80/07282111202D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (321)
733

>  <Formula> (321)
C18H18O2

>  <MolWeight> (321)
266.33432

>  <Cat> (321)
S2310

>  <Name> (321)
Honokiol

>  <Synonyms> (321)
N/A

>  <Target> (321)
Akt, MEK

>  <Form> (321)
Free Base

>  <CAS> (321)
35354-74-6

>  <URL> (321)
http://www.selleckchem.com/products/Honokiol.html

$$$$
Icariin.cdx
csChFnd80/07282111202D

 48 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (322)
735

>  <Formula> (322)
C33H40O15

>  <MolWeight> (322)
676.6617

>  <Cat> (322)
S2312

>  <Name> (322)
Icariin

>  <Synonyms> (322)
N/A

>  <Target> (322)
PDE

>  <Form> (322)
Free Base

>  <CAS> (322)
489-32-7

>  <URL> (322)
http://www.selleckchem.com/products/Icariin.html

$$$$
Indole-3-carbinol.cdx
csChFnd80/07282111202D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (323)
736

>  <Formula> (323)
C9H9NO

>  <MolWeight> (323)
147.17386

>  <Cat> (323)
S2313

>  <Name> (323)
Indole-3-carbinol

>  <Synonyms> (323)
N/A

>  <Target> (323)
NF-¦ÊB

>  <Form> (323)
Free Base

>  <CAS> (323)
700-06-1

>  <URL> (323)
http://www.selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/07282111202D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (324)
737

>  <Formula> (324)
C15H10O6

>  <MolWeight> (324)
286.2363

>  <Cat> (324)
S2314

>  <Name> (324)
Kaempferol

>  <Synonyms> (324)
N/A

>  <Target> (324)
Estrogen/progestogen Receptor modulator

>  <Form> (324)
Free Base

>  <CAS> (324)
520-18-3

>  <URL> (324)
http://www.selleckchem.com/products/Kaempferol.html

$$$$
L(+)-Rhamnose Monohydrate.cdx
csChFnd80/07282111202D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (325)
739

>  <Formula> (325)
C6H14O6

>  <MolWeight> (325)
182.17176

>  <Cat> (325)
S2317

>  <Name> (325)
L (+)-Rhamnose Monohydrate

>  <Synonyms> (325)
N/A

>  <Target> (325)
Others

>  <Form> (325)
Monohydrate

>  <CAS> (325)
10030-85-0 

>  <URL> (325)
http://www.selleckchem.com/products/L(+)-Rhamnose-Monohydrate.html

$$$$
Limonin.cdx
csChFnd80/07282111202D

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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 21  1  1  0  0  0
 20 21  1  0  0  0  0
 10 22  1  1  0  0  0
  5 23  1  1  0  0  0
  6 23  1  1  0  0  0
  1 24  2  0  0  0  0
 14 25  2  0  0  0  0
 12 26  1  6  0  0  0
  9 27  1  6  0  0  0
  4 28  1  6  0  0  0
  3 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 15 34  1  6  0  0  0
 19 35  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <Mol_ID> (326)
740

>  <Formula> (326)
C26H30O8

>  <MolWeight> (326)
470.5116

>  <Cat> (326)
S2319

>  <Name> (326)
Limonin

>  <Synonyms> (326)
N/A

>  <Target> (326)
Others

>  <Form> (326)
Free Base

>  <CAS> (326)
1180-71-8

>  <URL> (326)
http://www.selleckchem.com/products/Limonin.html

$$$$
Luteolin.cdx
csChFnd80/07282111202D

 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
    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    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> (327)
741

>  <Formula> (327)
C15H10O6

>  <MolWeight> (327)
286.2363

>  <Cat> (327)
S2320

>  <Name> (327)
Luteolin

>  <Synonyms> (327)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (327)
PDE

>  <Form> (327)
Free Base

>  <CAS> (327)
491-70-3 

>  <URL> (327)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

$$$$
Magnolol.cdx
csChFnd80/07282111202D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (328)
742

>  <Formula> (328)
C18H18O2

>  <MolWeight> (328)
266.33432

>  <Cat> (328)
S2321

>  <Name> (328)
Magnolol

>  <Synonyms> (328)
2,2'-Bichavicol

>  <Target> (328)
NF-¦ÊB

>  <Form> (328)
Free Base

>  <CAS> (328)
528-43-8

>  <URL> (328)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
Morin.cdx
csChFnd80/07282111202D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1659    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  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
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (329)
744

>  <Formula> (329)
C15H12O8

>  <MolWeight> (329)
320.25098

>  <Cat> (329)
S2325

>  <Name> (329)
Morin hydrate (Aurantica)

>  <Synonyms> (329)
N/A

>  <Target> (329)
Others

>  <Form> (329)
Hydrate

>  <CAS> (329)
6202-27-3

>  <URL> (329)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

$$$$
Nalidixic acid.cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (330)
747

>  <Formula> (330)
C12H12N2O3

>  <MolWeight> (330)
232.23528

>  <Cat> (330)
S2328

>  <Name> (330)
Nalidixic acid (NegGram)

>  <Synonyms> (330)
NegGram, Nevigramon, Nalidixin, Uronidix 

>  <Target> (330)
Topoisomerase

>  <Form> (330)
Free Base

>  <CAS> (330)
389-08-2

>  <URL> (330)
http://www.selleckchem.com/products/Nalidixic-acid(NegGram).html

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/07282111202D

 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
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    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
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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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
  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> (331)
749

>  <Formula> (331)
C28H36O15

>  <MolWeight> (331)
612.57644

>  <Cat> (331)
S2331

>  <Name> (331)
Neohesperidin dihydrochalcone (Nhdc)

>  <Synonyms> (331)
Nhdc, Neohesperidin dc, Neohesperidin dhc 

>  <Target> (331)
Others

>  <Form> (331)
Free Base

>  <CAS> (331)
20702-77-6 

>  <URL> (331)
http://www.selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

$$$$
Nobiletin.cdx
csChFnd80/07282111202D

 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
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (332)
750

>  <Formula> (332)
C21H22O8

>  <MolWeight> (332)
402.39458

>  <Cat> (332)
S2333

>  <Name> (332)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (332)
N/A 

>  <Target> (332)
MMP

>  <Form> (332)
Free Base

>  <CAS> (332)
478-01-3

>  <URL> (332)
http://www.selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
Oleanolic Acid.cdx
csChFnd80/07282111202D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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  2  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 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
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (333)
751

>  <Formula> (333)
C30H48O3

>  <MolWeight> (333)
456.70032

>  <Cat> (333)
S2334

>  <Name> (333)
Oleanolic Acid (Caryophyllin)

>  <Synonyms> (333)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B 

>  <Target> (333)
Antifection

>  <Form> (333)
Free Base

>  <CAS> (333)
508-02-1

>  <URL> (333)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Oridonin.cdx
csChFnd80/07282111202D

 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
    0.6429    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (334)
752

>  <Formula> (334)
C20H28O6

>  <MolWeight> (334)
364.43272

>  <Cat> (334)
S2335

>  <Name> (334)
Oridonin (Isodonol)

>  <Synonyms> (334)
Isodonol

>  <Target> (334)
Others

>  <Form> (334)
Free Base

>  <CAS> (334)
28957-04-2

>  <URL> (334)
http://www.selleckchem.com/products/Oridonin(Isodonol).html

$$$$
OROTIC ACID.cdx
csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (335)
753

>  <Formula> (335)
C5H4N2O4

>  <MolWeight> (335)
156.09626

>  <Cat> (335)
S2336

>  <Name> (335)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (335)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan 

>  <Target> (335)
Others

>  <Form> (335)
Free Base

>  <CAS> (335)
65-86-1

>  <URL> (335)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Osthole.cdx
csChFnd80/07282111202D

 18 19  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
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    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
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (336)
754

>  <Formula> (336)
C15H16O3

>  <MolWeight> (336)
244.28574

>  <Cat> (336)
S2337

>  <Name> (336)
Osthole (Osthol)

>  <Synonyms> (336)
Osthol, Ostole, Ostol

>  <Target> (336)
Others

>  <Form> (336)
Free Base

>  <CAS> (336)
484-12-8

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

$$$$
Oxymatrine.cdx
csChFnd80/07282111202D

 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
    4.8497    7.0000    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    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
    3.6373    6.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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> (337)
755

>  <Formula> (337)
C15H24N2O2

>  <MolWeight> (337)
264.36326

>  <Cat> (337)
S2338

>  <Name> (337)
Oxymatrine (Matrine N-oxide)

>  <Synonyms> (337)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide 

>  <Target> (337)
Others

>  <Form> (337)
Free Base

>  <CAS> (337)
16837-52-8 

>  <URL> (337)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Paeonol.cdx
csChFnd80/07282111202D

 12 12  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    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
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    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
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (338)
756

>  <Formula> (338)
C9H10O3

>  <MolWeight> (338)
166.1739

>  <Cat> (338)
S2339

>  <Name> (338)
Paeonol (Peonol)

>  <Synonyms> (338)
Peonol

>  <Target> (338)
MAO

>  <Form> (338)
Free Base

>  <CAS> (338)
552-41-0 

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

$$$$
Parthenolide.cdx
csChFnd80/07282111202D

 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> (339)
757

>  <Formula> (339)
C15H20O3

>  <MolWeight> (339)
248.3175

>  <Cat> (339)
S2341

>  <Name> (339)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (339)
N/A 

>  <Target> (339)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (339)
Free Base

>  <CAS> (339)
20554-84-1

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

$$$$
Piperine.cdx
csChFnd80/07282111202D

 21 23  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (340)
760

>  <Formula> (340)
C17H19NO3

>  <MolWeight> (340)
285.33766

>  <Cat> (340)
S2344

>  <Name> (340)
Piperine (1-Piperoylpiperidine)

>  <Synonyms> (340)
Piperin 

>  <Target> (340)
P450 (e.g. CYP17)

>  <Form> (340)
Free Base

>  <CAS> (340)
94-62-2 

>  <URL> (340)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Puerarin.cdx
csChFnd80/07282111202D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.6700    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697    4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646    4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    4.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    1.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    1.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7048    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    3.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6347    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999    2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0492    6.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  6  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  1  0  0  0
 25 29  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (341)
761

>  <Formula> (341)
C21H20O10

>  <MolWeight> (341)
432.3775

>  <Cat> (341)
S2346

>  <Name> (341)
Puerarin (Kakonein)

>  <Synonyms> (341)
NPI-31G 

>  <Target> (341)
5-HT Receptor

>  <Form> (341)
Free Base

>  <CAS> (341)
3681-99-0

>  <URL> (341)
http://www.selleckchem.com/products/Puerarin(Kakonein).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/07282111202D

 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> (342)
762

>  <Formula> (342)
C15H14O9

>  <MolWeight> (342)
338.26626

>  <Cat> (342)
S2347

>  <Name> (342)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (342)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (342)
Others

>  <Form> (342)
Dihydrate

>  <CAS> (342)
6151-25-3

>  <URL> (342)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutaecarpine.cdx
csChFnd80/07282111202D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6805    4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    6.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  5  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
  6 22  2  0  0  0  0
M  END
>  <Mol_ID> (343)
763

>  <Formula> (343)
C18H13N3O

>  <MolWeight> (343)
287.31532

>  <Cat> (343)
S2349

>  <Name> (343)
Rutaecarpine (Rutecarpine)

>  <Synonyms> (343)
Rutecarpine, Rutacarpine, Rutaecarpin, Rhetine 

>  <Target> (343)
COX

>  <Form> (343)
Free Base

>  <CAS> (343)
84-26-4

>  <URL> (343)
http://www.selleckchem.com/products/Rutaecarpine(Rutecarpine).html

$$$$
Rutin DAB10.cdx
csChFnd80/07282111202D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    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
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    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
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  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
  2 25  1  0  0  0  0
  1 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
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (344)
764

>  <Formula> (344)
C27H30O16

>  <MolWeight> (344)
610.5175

>  <Cat> (344)
S2350

>  <Name> (344)
Rutin (Rutoside)

>  <Synonyms> (344)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (344)
NULL

>  <Form> (344)
Free Base

>  <CAS> (344)
153-18-4

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

$$$$
Salicin.cdx
csChFnd80/07282111202D

 20 21  0  0  0  0  0  0  0  0999 V2000
    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 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   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
    1.2124    1.3976    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 19  1  6  0  0  0
  3 20  1  1  0  0  0
M  END
>  <Mol_ID> (345)
765

>  <Formula> (345)
C13H18O7

>  <MolWeight> (345)
286.27782

>  <Cat> (345)
S2351

>  <Name> (345)
Salicin (Salicoside, Salicine)

>  <Synonyms> (345)
Salicoside, Salicine

>  <Target> (345)
COX

>  <Form> (345)
Free Base

>  <CAS> (345)
138-52-3

>  <URL> (345)
http://www.selleckchem.com/products/Salicin(Salicoside,-Salicine).html

$$$$
Sclareol.cdx
csChFnd80/07282111202D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6076    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8200    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8200    6.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6076    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    5.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    4.3062    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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  1  0  0  0
  2 21  1  1  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (346)
766

>  <Formula> (346)
C20H36O2

>  <MolWeight> (346)
308.49864

>  <Cat> (346)
S2354

>  <Name> (346)
Sclareol

>  <Synonyms> (346)
N/A

>  <Target> (346)
Others

>  <Form> (346)
Free Base

>  <CAS> (346)
515-03-7

>  <URL> (346)
http://www.selleckchem.com/products/Sclareol.html

$$$$
Dihydromyricetin.cdx
csChFnd80/07282111202D

 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
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  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
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (347)
767

>  <Formula> (347)
C15H12O8

>  <MolWeight> (347)
320.25098

>  <Cat> (347)
S2399

>  <Name> (347)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (347)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (347)
Others

>  <Form> (347)
Free Base

>  <CAS> (347)
27200-12-0

>  <URL> (347)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (348)
769

>  <Formula> (348)
C15H12O4

>  <MolWeight> (348)
256.25338

>  <Cat> (348)
S2404

>  <Name> (348)
Isoliquiritigenin

>  <Synonyms> (348)
N/A

>  <Target> (348)
Others

>  <Form> (348)
Free Base

>  <CAS> (348)
961-29-5

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

$$$$
Sophocarpine.cdx
csChFnd80/07282111202D

 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
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    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> (349)
770

>  <Formula> (349)
C15H22N2O

>  <MolWeight> (349)
246.34798

>  <Cat> (349)
S2405

>  <Name> (349)
Sophocarpine

>  <Synonyms> (349)
N/A

>  <Target> (349)
Others

>  <Form> (349)
Free Base

>  <CAS> (349)
6483-15-4

>  <URL> (349)
http://www.selleckchem.com/products/Sophocarpine.html

$$$$
Chrysophanic acid.cdx
csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (350)
771

>  <Formula> (350)
C15H10O4

>  <MolWeight> (350)
254.2375

>  <Cat> (350)
S2406

>  <Name> (350)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (350)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (350)
EGFR, mTOR

>  <Form> (350)
Free Base

>  <CAS> (350)
481-74-3

>  <URL> (350)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/07282111202D

 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> (351)
772

>  <Formula> (351)
C15H24O2

>  <MolWeight> (351)
236.34986

>  <Cat> (351)
S2407

>  <Name> (351)
Curcumol

>  <Synonyms> (351)
N/A

>  <Target> (351)
JAK

>  <Form> (351)
Free Base

>  <CAS> (351)
4871-97-0

>  <URL> (351)
http://www.selleckchem.com/products/Curcumol.html

$$$$
Amantadine HCl.cdx
csChFnd80/07282111202D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    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
    1.3461    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.3841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  3 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (352)
773

>  <Formula> (352)
C10H18ClN

>  <MolWeight> (352)
187.70962

>  <Cat> (352)
S2451

>  <Name> (352)
Amantadine hydrochloride (Symmetrel)

>  <Synonyms> (352)
Symmetrel

>  <Target> (352)
Dopamine Receptor

>  <Form> (352)
Hydrochloride

>  <CAS> (352)
665-66-7

>  <URL> (352)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

$$$$
S3942 Cardamonin.cdx
csChFnd80/07282111202D

 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> (353)
782

>  <Formula> (353)
C16H14O4

>  <MolWeight> (353)
270.27996

>  <Cat> (353)
S3942

>  <Name> (353)
Cardamonin

>  <Synonyms> (353)
Alpinetin chalcone

>  <Target> (353)
Calcium Channel

>  <Form> (353)
free base

>  <CAS> (353)
18956-16-6

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

$$$$
Dehydroepiandrosterone.cdx
csChFnd80/07282111202D

 24 27  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
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  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
    3.6331    3.4951    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
    8.9642    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  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
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  2  0  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
M  END
>  <Mol_ID> (354)
783

>  <Formula> (354)
C19H28O2

>  <MolWeight> (354)
288.42442

>  <Cat> (354)
S2604

>  <Name> (354)
Dehydroepiandrosterone (DHEA)

>  <Synonyms> (354)
DHEA

>  <Target> (354)
Androgen Receptor

>  <Form> (354)
Free Base

>  <CAS> (354)
53-43-0

>  <URL> (354)
http://www.selleckchem.com/products/Dehydroepiandrosterone(DHEA).html

$$$$
Estriol.cdx
csChFnd80/07282111202D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  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  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (355)
785

>  <Formula> (355)
C18H24O3

>  <MolWeight> (355)
288.38136

>  <Cat> (355)
S2466

>  <Name> (355)
Estriol

>  <Synonyms> (355)
Oestriol

>  <Target> (355)
Estrogen/progestogen Receptor

>  <Form> (355)
Free Base

>  <CAS> (355)
50-27-1

>  <URL> (355)
http://www.selleckchem.com/products/Estriol(Oestriol).html

$$$$
Famciclovir.cdx
csChFnd80/07282111202D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.5253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    8.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    9.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    2.0951    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
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (356)
786

>  <Formula> (356)
C14H19N5O4

>  <MolWeight> (356)
321.33176

>  <Cat> (356)
S2467

>  <Name> (356)
Famciclovir (Famvir)

>  <Synonyms> (356)
Famvir

>  <Target> (356)
Antifection

>  <Form> (356)
Free Base

>  <CAS> (356)
104227-87-4

>  <URL> (356)
http://www.selleckchem.com/products/Famciclovir(Famvir).html

$$$$
Fenbendazole.cdx
csChFnd80/07282111202D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8224    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9151    2.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    5.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 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
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (357)
787

>  <Formula> (357)
C15H13N3O2S

>  <MolWeight> (357)
299.34762

>  <Cat> (357)
S2468

>  <Name> (357)
Fenbendazole (Panacur)

>  <Synonyms> (357)
 Panacur, Safe-Guard

>  <Target> (357)
Antifection

>  <Form> (357)
Free Base

>  <CAS> (357)
43210-67-9

>  <URL> (357)
http://www.selleckchem.com/products/Fenbendazole(Panacur).html

$$$$
Gallamine triethiodide.cdx
csChFnd80/07282111202D

 39 36  0  0  0  0  0  0  0  0999 V2000
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    8.1209    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    5.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    6.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540    8.2129    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   12.9622    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1705    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3787    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9127    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5911    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 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
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (358)
788

>  <Formula> (358)
C30H60I3N3O3

>  <MolWeight> (358)
891.52911

>  <Cat> (358)
S2471

>  <Name> (358)
Gallamine triethiodide (Flaxedil)

>  <Synonyms> (358)
Flaxedil

>  <Target> (358)
AChR

>  <Form> (358)
tri-quaternary-N iodide salt

>  <CAS> (358)
65-29-2

>  <URL> (358)
http://www.selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

$$$$
Lincomycin  HCl.cdx
csChFnd80/07282111202D

 29 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.4417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.7417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.4417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  6  0  0  0
  7 11  1  1  0  0  0
 11 12  1  0  0  0  0
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 14 12  1  1  0  0  0
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 18 14  1  0  0  0  0
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M  END
>  <Mol_ID> (359)
791

>  <Formula> (359)
C18H35ClN2O6S

>  <MolWeight> (359)
442.9983

>  <Cat> (359)
S2479

>  <Name> (359)
Lincomycin hydrochloride (Lincocin)

>  <Synonyms> (359)
Lincocin

>  <Target> (359)
Antifection

>  <Form> (359)
Hydrochloride

>  <CAS> (359)
859-18-7

>  <URL> (359)
http://www.selleckchem.com/products/Lincomycin-hydrochloride(Lincocin).html

$$$$
TG1012009.cdx
csChFnd80/07282111202D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.8371    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  9  1  0  0  0  0
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 21  8  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 29 24  1  0  0  0  0
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 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (360)
797

>  <Formula> (360)
C26H35N7O2S

>  <MolWeight> (360)
509.6668

>  <Cat> (360)
S2692

>  <Name> (360)
TG101209

>  <Synonyms> (360)
N/A

>  <Target> (360)
Flt, JAK, c-RET

>  <Form> (360)
Free Base

>  <CAS> (360)
936091-14-4

>  <URL> (360)
http://www.selleckchem.com/products/tg101209.html

$$$$
WAY362450.cdx
csChFnd80/07282111202D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 15 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
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 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
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (361)
798

>  <Formula> (361)
C25H24F2N2O3

>  <MolWeight> (361)
438.4664664

>  <Cat> (361)
S2694

>  <Name> (361)
Turofexorate Isopropyl (XL335)

>  <Synonyms> (361)
N/A

>  <Target> (361)
FXR

>  <Form> (361)
Free Base

>  <CAS> (361)
629664-81-9

>  <URL> (361)
http://www.selleckchem.com/products/way-362450.html

$$$$
Moroxydine HCl.cdx
csChFnd80/07282111202D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014    1.3417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (362)
803

>  <Formula> (362)
C6H14ClN5O

>  <MolWeight> (362)
207.66126

>  <Cat> (362)
S2486

>  <Name> (362)
Moroxydine HCl

>  <Synonyms> (362)
N/A

>  <Target> (362)
Antifection

>  <Form> (362)
Hydrochloride

>  <CAS> (362)
3160-91-6

>  <URL> (362)
http://www.selleckchem.com/products/Moroxydine-hydrochloride.html

$$$$
Mycophenolic acid.cdx
csChFnd80/07282111202D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  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
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (363)
804

>  <Formula> (363)
C17H20O6

>  <MolWeight> (363)
320.3371

>  <Cat> (363)
S2487

>  <Name> (363)
Mycophenolic acid

>  <Synonyms> (363)
Mycophenolate, RS-61443

>  <Target> (363)
Dehydrogenase

>  <Form> (363)
Free Base

>  <CAS> (363)
24280-93-1

>  <URL> (363)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
nateglinide.cdx
csChFnd80/07282111202D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (364)
805

>  <Formula> (364)
C19H27NO3

>  <MolWeight> (364)
317.42258

>  <Cat> (364)
S2489

>  <Name> (364)
Nateglinide (Starlix)

>  <Synonyms> (364)
Starlix

>  <Target> (364)
Potassium Channel

>  <Form> (364)
Free Base

>  <CAS> (364)
105816-04-4

>  <URL> (364)
http://www.selleckchem.com/products/Nateglinide(Starlix).html

$$$$
Novobiocin sodium.cdx
csChFnd80/07282111202D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (365)
807

>  <Formula> (365)
C31H35N2NaO11

>  <MolWeight> (365)
634.60617

>  <Cat> (365)
S2492

>  <Name> (365)
Novobiocin sodium (Albamycin)

>  <Synonyms> (365)
Albamycin, Cathomycin

>  <Target> (365)
Topoisomerase

>  <Form> (365)
Sodium Salt

>  <CAS> (365)
1476-53-5

>  <URL> (365)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Olopatadine HCl.cdx
csChFnd80/07282111202D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9410    4.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287    6.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7551    0.3500    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 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  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (366)
809

>  <Formula> (366)
C21H24ClNO3

>  <MolWeight> (366)
373.87316

>  <Cat> (366)
S2494

>  <Name> (366)
Olopatadine hydrochloride (Opatanol)

>  <Synonyms> (366)
Opatanol, Pataday, Patanase, Allelock 

>  <Target> (366)
Histamine Receptor

>  <Form> (366)
Hydrochloride

>  <CAS> (366)
140462-76-6

>  <URL> (366)
http://www.selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

$$$$
Ozagrel.cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6818    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0694    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (367)
810

>  <Formula> (367)
C13H12N2O2

>  <MolWeight> (367)
228.24658

>  <Cat> (367)
S2496

>  <Name> (367)
Ozagrel

>  <Synonyms> (367)
OKY 046 

>  <Target> (367)
Factor Xa

>  <Form> (367)
Free Base

>  <CAS> (367)
82571-53-7

>  <URL> (367)
http://www.selleckchem.com/products/Ozagrel.html

$$$$
Quinine hydrochloride dihydrate.cdx
csChFnd80/07282111202D

 29 29  0  0  0  0  0  0  0  0999 V2000
    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
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    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1185    6.0058    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 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
 20 19  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  2  0  0  0  0
 20 26  1  6  0  0  0
M  END
>  <Mol_ID> (368)
813

>  <Formula> (368)
C20H29ClN2O4

>  <MolWeight> (368)
396.90826

>  <Cat> (368)
S2502

>  <Name> (368)
Quinine hydrochloride dihydrate

>  <Synonyms> (368)
N/A

>  <Target> (368)
Potassium Channel

>  <Form> (368)
Hydrochloride dihydrate

>  <CAS> (368)
6119-47-7 

>  <URL> (368)
http://www.selleckchem.com/products/Quinine-hydrochloride-dihydrate.html

$$$$
Ribavirin.cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107    8.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    8.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  4  8  1  6  0  0  0
  3  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (369)
815

>  <Formula> (369)
C8H12N4O5

>  <MolWeight> (369)
244.20468

>  <Cat> (369)
S2504

>  <Name> (369)
Ribavirin (Copegus)

>  <Synonyms> (369)
Rebetol, Ribasphere, Vilona, Virazole 

>  <Target> (369)
Antifection

>  <Form> (369)
Free Base

>  <CAS> (369)
36791-04-5

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

$$$$
Rosiglitazone maleate.cdx
csChFnd80/07282111202D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0933    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4537    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (370)
816

>  <Formula> (370)
C22H23N3O7S

>  <MolWeight> (370)
473.49892

>  <Cat> (370)
S2505

>  <Name> (370)
Rosiglitazone maleate

>  <Synonyms> (370)
N/A

>  <Target> (370)
PPAR

>  <Form> (370)
Maleate

>  <CAS> (370)
155141-29-0

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

$$$$
Spectinomycin  HCl.cdx
csChFnd80/07282111202D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    6.9417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    4.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    3.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (371)
819

>  <Formula> (371)
C14H26Cl2N2O7

>  <MolWeight> (371)
405.27144

>  <Cat> (371)
S2510

>  <Name> (371)
Spectinomycin 2HCl

>  <Synonyms> (371)
Actinospectacin

>  <Target> (371)
Antifection

>  <Form> (371)
dihydrochloride

>  <CAS> (371)
21736-83-4

>  <URL> (371)
www.selleckchem.com/products/Spectinomycin--hydrochloride.html

$$$$
Sulfadoxine.cdx
csChFnd80/07282111202D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
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M  END
>  <Mol_ID> (372)
820

>  <Formula> (372)
C12H14N4O4S

>  <MolWeight> (372)
310.32896

>  <Cat> (372)
S2511

>  <Name> (372)
Sulfadoxine (Sulphadoxine)

>  <Synonyms> (372)
Sulphadoxine

>  <Target> (372)
Antifection

>  <Form> (372)
Free Base

>  <CAS> (372)
2447-57-6

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

$$$$
Terbinafine hydrochloride.cdx
csChFnd80/07282111202D

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    0.0000    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
 10 11  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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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (373)
821

>  <Formula> (373)
C21H26ClN

>  <MolWeight> (373)
327.89084

>  <Cat> (373)
S2557

>  <Name> (373)
Terbinafine hydrochloride (Lamisil)

>  <Synonyms> (373)
Zabel

>  <Target> (373)
Antifection

>  <Form> (373)
Hydrochloride

>  <CAS> (373)
78628-80-5

>  <URL> (373)
www.selleckchem.com/products/Terbinafine-hydrochloride(Zabel).html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/07282111202D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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 20 21  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (374)
823

>  <Formula> (374)
C20H24ClN

>  <MolWeight> (374)
313.86426

>  <Cat> (374)
S2517

>  <Name> (374)
Maprotiline hydrochloride

>  <Synonyms> (374)
Deprilept, Ludiomil, Psymion

>  <Target> (374)
Reuptake inhibitor

>  <Form> (374)
Hydrochloride

>  <CAS> (374)
10347-81-6

>  <URL> (374)
http://www.selleckchem.com/products/Maprotiline-hydrochloride.html

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/07282111202D

 17 18  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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    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 10  1  1  0  0  0  0
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M  END
>  <Mol_ID> (375)
824

>  <Formula> (375)
C14H15ClN2

>  <MolWeight> (375)
246.7353

>  <Cat> (375)
S2519

>  <Name> (375)
Naphazoline hydrochloride (Naphcon)

>  <Synonyms> (375)
Naphcon, Albalon

>  <Target> (375)
Adrenergic Receptor

>  <Form> (375)
Hydrochloride

>  <CAS> (375)
550-99-2

>  <URL> (375)
http://www.selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

$$$$
Ciclopirox.cdx
csChFnd80/07282111202D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (376)
829

>  <Formula> (376)
C12H17NO2

>  <MolWeight> (376)
207.26888

>  <Cat> (376)
S2528

>  <Name> (376)
Ciclopirox (Penlac)

>  <Synonyms> (376)
Batrafen, Loprox, Mycoster, Stieprox, HOE 296b 

>  <Target> (376)
ATPase

>  <Form> (376)
Free Base

>  <CAS> (376)
29342-05-0

>  <URL> (376)
http://www.selleckchem.com/products/Ciclopirox-Penlac.html

$$$$
Asaraldehyde.cdx
csChFnd80/07282111202D

 14 14  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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    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   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
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    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
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (377)
831

>  <Formula> (377)
C10H12O4

>  <MolWeight> (377)
196.19988

>  <Cat> (377)
S2531

>  <Name> (377)
Asaraldehyde (Asaronaldehyde)

>  <Synonyms> (377)
Asaronaldehyde, Asarylaldehyde, NSC 89299 

>  <Target> (377)
COX

>  <Form> (377)
Free Base

>  <CAS> (377)
4460-86-0 

>  <URL> (377)
http://www.selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

$$$$
L-Ascorbyl 6-palmitate.cdx
csChFnd80/07282111202D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4680    0.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    1.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1705    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    1.3923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1528    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    1.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7901    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0025    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2149    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4274    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6398    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8522    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0647    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2771    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4895    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7020    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9144    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1268    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3393    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5517    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7641    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    3.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    0.4679    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  1  1  0  0  0  0
  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 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
 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> (378)
832

>  <Formula> (378)
C22H38O7

>  <MolWeight> (378)
414.53292

>  <Cat> (378)
S2532

>  <Name> (378)
L-Ascorbyl 6-palmitate

>  <Synonyms> (378)
Ascorbic palmitate, Ascorbyl monopalmitate, Ascorbyl palmitate, E 304, Grindox 562, L-Ascorbyl 6-pal 

>  <Target> (378)
Others

>  <Form> (378)
Free Base

>  <CAS> (378)
137-66-6

>  <URL> (378)
http://www.selleckchem.com/products/L-Ascorbyl-6-palmitate.html

$$$$
Isoconazole nitrate.cdx
csChFnd80/07282111202D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8350    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    6.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    8.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    9.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653   10.6111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959   10.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.2325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8054    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8054    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 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
 11 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 11  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (379)
834

>  <Formula> (379)
C18H15Cl4N3O4

>  <MolWeight> (379)
479.1414

>  <Cat> (379)
S2534

>  <Name> (379)
Isoconazole nitrate (Travogen)

>  <Synonyms> (379)
Adestan G 100, Fazol, Gyno-Travogen, R 15454, Travogyn 

>  <Target> (379)
Antifection

>  <Form> (379)
Nitrate 

>  <CAS> (379)
24168-96-5

>  <URL> (379)
http://www.selleckchem.com/products/Isoconazole-nitrate-Travogen.html

$$$$
Econazole nitrate.cdx
csChFnd80/07282111202D

 28 29  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
    4.8413    4.1927    0.0000 C   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
    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
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 Cl  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
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7489    3.6750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.4465    4.8832    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.4465    2.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537    3.6750    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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (380)
835

>  <Formula> (380)
C18H16Cl3N3O4

>  <MolWeight> (380)
444.69634

>  <Cat> (380)
S2535

>  <Name> (380)
Econazole nitrate (Spectazole)

>  <Synonyms> (380)
Ecostatin, Epi-Pevaryl, Gyno-Pevaryl, Gynoryl, Ifenec, Micogin, NSC 243115, Palavale, Pevaryl 

>  <Target> (380)
Calcium Channel

>  <Form> (380)
Nitrate

>  <CAS> (380)
24169-02-6

>  <URL> (380)
http://www.selleckchem.com/products/Econazole-nitrate-Spectazole.html

$$$$
Miconazole.cdx
csChFnd80/07282111202D

 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
    1.2082    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    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
    3.6331    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 N   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
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    3.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    5.1169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    6.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    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
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 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 12  1  0  0  0  0
 14 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 14  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
>  <Mol_ID> (381)
836

>  <Formula> (381)
C18H14Cl4N2O

>  <MolWeight> (381)
416.12856

>  <Cat> (381)
S2536

>  <Name> (381)
Miconazole (Monistat)

>  <Synonyms> (381)
Daktarin IV, MJR 1762, Monistat IV, NSC 170986, R 18134, Zimybase 

>  <Target> (381)
Others

>  <Form> (381)
Free Base

>  <CAS> (381)
22916-47-8

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

$$$$
Secnidazole.cdx
csChFnd80/07282111202D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (382)
837

>  <Formula> (382)
C7H11N3O3

>  <MolWeight> (382)
185.18054

>  <Cat> (382)
S2537

>  <Name> (382)
Secnidazole (Flagentyl)

>  <Synonyms> (382)
PM 185184, RP 14539, Sindose, Secnil

>  <Target> (382)
Antifection

>  <Form> (382)
Free Base

>  <CAS> (382)
3366-95-8

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

$$$$
fty720.cdx
csChFnd80/07282111202D

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  1 15  1  0  0  0  0
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M  END
>  <Mol_ID> (383)
839

>  <Formula> (383)
C19H34ClNO2

>  <MolWeight> (383)
343.93176

>  <Cat> (383)
S5002

>  <Name> (383)
Fingolimod (FTY720) HCl

>  <Synonyms> (383)
Gilenia 

>  <Target> (383)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (383)
Hydrochloride

>  <URL> (383)
http://www.selleckchem.com/products/FTY720.html

$$$$
P.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (384)
840

>  <Formula> (384)
C43H68ClNO11

>  <MolWeight> (384)
810.45312

>  <Cat> (384)
S5004

>  <Name> (384)
Pimecrolimus

>  <Synonyms> (384)
Elidel, SDZ-ASM-981

>  <Target> (384)
Others

>  <Form> (384)
Free Base

>  <CAS> (384)
137071-32-0

>  <URL> (384)
http://www.selleckchem.com/products/Pimecrolimus.html

$$$$
CAL-1011.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (385)
843

>  <Formula> (385)
C22H18FN7O

>  <MolWeight> (385)
415.4230232

>  <Cat> (385)
S2226

>  <Name> (385)
CAL-101 (GS-1101)

>  <Synonyms> (385)
CAL101

>  <Target> (385)
PI3K 

>  <Form> (385)
Free Base

>  <CAS> (385)
870281-82-6

>  <URL> (385)
http://www.selleckchem.com/products/CAL-101.html

$$$$
Neohesperidin.cdx
csChFnd80/07282111202D

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   17.0971    5.9255    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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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (386)
848

>  <Formula> (386)
C28H34O15

>  <MolWeight> (386)
610.56056

>  <Cat> (386)
S2332

>  <Name> (386)
Neohesperidin

>  <Synonyms> (386)
N/A

>  <Target> (386)
ROS

>  <Form> (386)
Free Base

>  <CAS> (386)
13241-33-3 

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

$$$$
Ceftiofur hydrochloride.cdx
csChFnd80/07282111202D

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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (387)
850

>  <Formula> (387)
C19H18ClN5O7S3

>  <MolWeight> (387)
560.02352

>  <Cat> (387)
S2543

>  <Name> (387)
Ceftiofur hydrochloride 

>  <Synonyms> (387)
N/A

>  <Target> (387)
Antifection

>  <Form> (387)
Hydrochloride 

>  <CAS> (387)
103980-44-5

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

$$$$
erythromycin.cdx
csChFnd80/07282111202D

 52 54  0  0  0  0  0  0  0  0999 V2000
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 22 27  1  0  0  0  0
 16 28  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 27  1  0  0  0  0
 34 35  1  0  0  0  0
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 39 34  1  0  0  0  0
 23 35  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 37 43  1  1  0  0  0
 28 45  1  6  0  0  0
 28 46  1  1  0  0  0
 38 37  1  0  0  0  0
 36 37  1  0  0  0  0
 35 36  1  0  0  0  0
 27 29  1  1  0  0  0
 39 40  1  6  0  0  0
 34 47  1  6  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 48  1  1  0  0  0
 32 44  1  0  0  0  0
 32 49  1  6  0  0  0
 31 50  1  1  0  0  0
 44 51  1  0  0  0  0
 35 52  1  1  0  0  0
M  END
>  <Mol_ID> (388)
853

>  <Formula> (388)
C37H67NO13

>  <MolWeight> (388)
733.92678

>  <Cat> (388)
s1635

>  <Name> (388)
Erythromycin

>  <Synonyms> (388)
E-Mycin

>  <Target> (388)
Antifection

>  <Form> (388)
Free Base

>  <CAS> (388)
114-07-8

>  <URL> (388)
http://www.selleckchem.com/products/Erythromycin(E-Mycin).ht

$$$$
Cloxacillin sodium.cdx
csChFnd80/07282111202D

 32 33  0  0  0  0  0  0  0  0999 V2000
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    7.3743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7058    3.5340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5287    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058    5.7993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    6.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    3.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2652    6.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9878    2.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    5.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2034    1.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5015    1.9171    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0469   10.3832    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3743    6.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    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  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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  9 12  1  0  0  0  0
 11 16  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
 22 23  1  0  0  0  0
  2 24  2  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  5 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  4 31  1  6  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (389)
863

>  <Formula> (389)
C19H19ClN3NaO6S

>  <MolWeight> (389)
475.87843

>  <Cat> (389)
S2564

>  <Name> (389)
Cloxacillin sodium

>  <Synonyms> (389)
Cloxapen, Cloxacap, Orbenin

>  <Target> (389)
Antifection

>  <Form> (389)
Sodium Salt & hydrate

>  <CAS> (389)
7081-44-9

>  <URL> (389)
http://www.selleckchem.com/products/Cloxacillin-sodium-Cloxacap.html

$$$$
Cortisone acetate.cdx
csChFnd80/07282111202D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 14 19  2  0  0  0  0
 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 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
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (390)
865

>  <Formula> (390)
C23H30O6

>  <MolWeight> (390)
402.4807

>  <Cat> (390)
S2559

>  <Name> (390)
Cortisone acetate (Cortone)

>  <Synonyms> (390)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson 

>  <Target> (390)
Glucocorticoid Receptor

>  <Form> (390)
Free Base

>  <CAS> (390)
18357

>  <URL> (390)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
Rosiglitazone.cdx
csChFnd80/07282111202D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 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
    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
    7.2578    2.1000    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
    3.6331    4.1927    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
   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  3  0  0  0  0  0  0  0  0  0
   13.6697    2.8453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0678    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    4.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4815    4.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    6.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276    1.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (391)
867

>  <Formula> (391)
C18H19N3O3S

>  <MolWeight> (391)
357.42676

>  <Cat> (391)
S2556

>  <Name> (391)
Rosiglitazone (Avandia)

>  <Synonyms> (391)
Avandia, BRL-49653

>  <Target> (391)
PPAR

>  <Form> (391)
Free Base

>  <CAS> (391)
122320-73-4

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

$$$$
GW3965 hydrochloride.cdx
csChFnd80/07282111202D

 42 44  0  0  0  0  0  0  0  0999 V2000
    3.6247    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7238    8.2400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    6.1449    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    8.2376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    7.5425    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4867    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2478    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7867    5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6867    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    2.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7867    2.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2578    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6202    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9725    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9624    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 24 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
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 34 28  1  0  0  0  0
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 39 29  1  0  0  0  0
  8 40  2  0  0  0  0
  8 41  1  0  0  0  0
M  END
>  <Mol_ID> (392)
870

>  <Formula> (392)
C33H32Cl2F3NO3

>  <MolWeight> (392)
618.5132896

>  <Cat> (392)
S2630

>  <Name> (392)
GW3965 HCl

>  <Synonyms> (392)
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hydrochloride

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405911-17-3

>  <URL> (392)
http://www.selleckchem.com/products/gw3965.html

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Syk

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901119-35-5

>  <URL> (394)
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357263-13-9 

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1062159-35-6 

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

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>  <Mol_ID> (401)
904

>  <Formula> (401)
C21H27N7O3

>  <MolWeight> (401)
425.48418

>  <Cat> (401)
S1113

>  <Name> (401)
GSK690693

>  <Synonyms> (401)
N/A

>  <Target> (401)
Akt

>  <Form> (401)
Free Base

>  <CAS> (401)
937174-76-0

>  <URL> (401)
http://www.selleckchem.com/products/GSK690693.html

$$$$
LIDEX-E (fluocinonide).cdx
csChFnd80/07282111202D

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>  <Mol_ID> (402)
905

>  <Formula> (402)
C26H32F2O7

>  <MolWeight> (402)
494.5248864

>  <Cat> (402)
S2608

>  <Name> (402)
Fluocinonide (Vanos)

>  <Synonyms> (402)
Fluonex, Lidex, Lidex-E, Lonide, Lyderm 

>  <Target> (402)
Glucocorticoid Receptor

>  <Form> (402)
Free Base

>  <CAS> (402)
356-12-7

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

$$$$
Ginkgolide A.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (403)
906

>  <Formula> (403)
C20H24O9

>  <MolWeight> (403)
408.39916

>  <Cat> (403)
S2026

>  <Name> (403)
Ginkgolide A

>  <Synonyms> (403)
BN52020

>  <Target> (403)
GABA Receptor

>  <Form> (403)
Free Base

>  <CAS> (403)
15291-75-5

>  <URL> (403)
http://www.selleckchem.com/products/ginkgolide-a.html

$$$$
Curcumin.cdx
csChFnd80/07282111202D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (404)
907

>  <Formula> (404)
C21H20O6

>  <MolWeight> (404)
368.3799

>  <Cat> (404)
S1848

>  <Name> (404)
Curcumin

>  <Synonyms> (404)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (404)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (404)
Free Base

>  <CAS> (404)
458-37-7

>  <URL> (404)
http://www.selleckchem.com/products/Curcumin.html

$$$$
Ciproxifan.cdx
csChFnd80/07282111202D

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  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (405)
908

>  <Formula> (405)
C20H22N2O6

>  <MolWeight> (405)
386.39848

>  <Cat> (405)
S2813

>  <Name> (405)
Ciproxifan Maleate

>  <Synonyms> (405)
FUB 359

>  <Target> (405)
Histamine Receptor 

>  <Form> (405)
Maleate

>  <CAS> (405)
184025-19-2

>  <URL> (405)
http://www.selleckchem.com/products/ciproxifan.html

$$$$
Prednisolone acetate.cdx
csChFnd80/07282111202D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    8.6019    4.6326    0.0000 C   0  0  2  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> (406)
910

>  <Formula> (406)
C23H30O6

>  <MolWeight> (406)
402.4807

>  <Cat> (406)
S2570

>  <Name> (406)
Prednisolone acetate (Omnipred)

>  <Synonyms> (406)
Omnipred

>  <Target> (406)
Glucocorticoid Receptor

>  <Form> (406)
Free Base

>  <CAS> (406)
52-21-1

>  <URL> (406)
http://www.selleckchem.com/products/Prednisolone-acetate-Omnipred.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/07282111202D

 10  9  0  0  0  0  0  0  0  0999 V2000
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  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (407)
911

>  <Formula> (407)
C6H8O4

>  <MolWeight> (407)
144.12532

>  <Cat> (407)
S2586

>  <Name> (407)
Dimethyl Fumarate

>  <Synonyms> (407)
N/A

>  <Target> (407)
Others

>  <Form> (407)
Free Base

>  <CAS> (407)
624-49-7

>  <URL> (407)
http://www.selleckchem.com/products/dimethyl-Fumarate.html

$$$$
GSK1120212.cdx
csChFnd80/07282111202D

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 29 30  1  0  0  0  0
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 33 14  1  0  0  0  0
 30 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (408)
913

>  <Formula> (408)
C26H23FIN5O4

>  <MolWeight> (408)
615.3947932

>  <Cat> (408)
S2673

>  <Name> (408)
GSK1120212 (Trametinib)

>  <Synonyms> (408)
GSK212 

>  <Target> (408)
MEK 

>  <Form> (408)
Free Base

>  <CAS> (408)
871700-17-3

>  <URL> (408)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

$$$$
PF3845.cdx
csChFnd80/07282111202D

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 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (409)
915

>  <Formula> (409)
C24H23F3N4O2

>  <MolWeight> (409)
456.4602296

>  <Cat> (409)
S2666

>  <Name> (409)
PF-3845

>  <Synonyms> (409)
N/A

>  <Target> (409)
FAAH

>  <Form> (409)
Free Base

>  <CAS> (409)
1196109-52-0

>  <URL> (409)
http://www.selleckchem.com/products/pf-3845.html

$$$$
ADL5859.cdx
csChFnd80/07282111202D

 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
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 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 15  1  0  0  0  0
 15  8  1  0  0  0  0
 10 16  1  0  0  0  0
  6 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (410)
917

>  <Formula> (410)
C24H29ClN2O3

>  <MolWeight> (410)
428.95166

>  <Cat> (410)
S1139

>  <Name> (410)
ADL5859 HCl

>  <Synonyms> (410)
N/A 

>  <Target> (410)
Opioid Receptor

>  <Form> (410)
Hydrochloride

>  <CAS> (410)
850173-95-4

>  <URL> (410)
http://www.selleckchem.com/products/ADL-5859.html

$$$$
Amoxicillin sodium.cdx
csChFnd80/07282111202D

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4795    4.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    1.6601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0204    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    3.9253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2328    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2328    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6286    5.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951    6.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9933    5.5423    0.0000 O   0  5  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
  4  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 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 13 27  1  1  0  0  0
M  END
>  <Mol_ID> (411)
921

>  <Formula> (411)
C16H18N3NaO5S

>  <MolWeight> (411)
387.38599

>  <Cat> (411)
S2565

>  <Name> (411)
Amoxicillin sodium (Amox)

>  <Synonyms> (411)
Amoxycillin 

>  <Target> (411)
Antifection

>  <Form> (411)
Sodium Salt

>  <CAS> (411)
34642-77-8

>  <URL> (411)
http://www.selleckchem.com/products/amoxicillin-(amox).html

$$$$
Geldanamycin.cdx
csChFnd80/07282111202D

 40 41  0  0  0  0  0  0  0  0999 V2000
    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
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    4.8413    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8785    6.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6655    3.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13  5  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25  4  1  0  0  0  0
 25 26  2  0  0  0  0
 13 27  1  1  0  0  0
 21 28  1  1  0  0  0
 16 29  1  1  0  0  0
 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
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 31 39  1  0  0  0  0
 35 40  1  0  0  0  0
M  END
>  <Mol_ID> (412)
922

>  <Formula> (412)
C29H40N2O9

>  <MolWeight> (412)
560.6359

>  <Cat> (412)
S2713

>  <Name> (412)
Geldanamycin

>  <Synonyms> (412)
N/A

>  <Target> (412)
HSP

>  <Form> (412)
Free Base

>  <CAS> (412)
30562-34-6

>  <URL> (412)
http://www.selleckchem.com/products/geldanamycin.html

$$$$
KX2-391.cdx
csChFnd80/07282111202D

 32 35  0  0  0  0  0  0  0  0999 V2000
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Src

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Free Base

>  <CAS> (413)
897016-82-9

>  <URL> (413)
http://www.selleckchem.com/products/kx2-391.html

$$$$
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ZM 336372

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N/A

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Raf

>  <Form> (414)
Free Base

>  <CAS> (414)
208260-29-1

>  <URL> (414)
http://www.selleckchem.com/products/zm-336372.html

$$$$
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Fedratinib (SAR302503, TG101348)

>  <Synonyms> (415)
N/A

>  <Target> (415)
JAK 

>  <Form> (415)
Free Base

>  <CAS> (415)
936091-26-8

>  <URL> (415)
http://www.selleckchem.com/products/tg-101348.html

$$$$
Brompheniramine maleate.cdx
csChFnd80/07282111202D

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937

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C20H23BrN2O4

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>  <Cat> (416)
S2585

>  <Name> (416)
Brompheniramine hydrogen maleate

>  <Synonyms> (416)
N/A

>  <Target> (416)
Histamine Receptor

>  <Form> (416)
Maleate

>  <CAS> (416)
980-71-2

>  <URL> (416)
http://www.selleckchem.com/products/brompheniramine.html

$$$$
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 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (417)
938

>  <Formula> (417)
C24H26N2O4

>  <MolWeight> (417)
406.47424

>  <Cat> (417)
S1831

>  <Name> (417)
Carvedilol

>  <Synonyms> (417)
Coreg, Dilatrend

>  <Target> (417)
Adrenergic Receptor

>  <Form> (417)
Free Base

>  <CAS> (417)
72956-09-3

>  <URL> (417)
http://www.selleckchem.com/products/carvedilol.html

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/07282111202D

 14 13  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    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   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
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1347    3.0188    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
  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
  8 12  1  1  0  0  0
  8 13  1  6  0  0  0
M  END
>  <Mol_ID> (418)
939

>  <Formula> (418)
C9H14ClNO2

>  <MolWeight> (418)
203.66596

>  <Cat> (418)
S2569

>  <Name> (418)
Phenylephrine hydrochloride

>  <Synonyms> (418)
N/A

>  <Target> (418)
Adrenergic Receptor

>  <Form> (418)
Hydrochloride

>  <CAS> (418)
61-76-7

>  <URL> (418)
http://www.selleckchem.com/products/Phenylephrine-hydrochloride.html

$$$$
ADONITOL.cdx
csChFnd80/07282111202D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  3  8  1  6  0  0  0
  5  9  1  6  0  0  0
  4 10  1  1  0  0  0
M  END
>  <Mol_ID> (419)
941

>  <Formula> (419)
C5H12O5

>  <MolWeight> (419)
152.14578

>  <Cat> (419)
S2612

>  <Name> (419)
Ribitol (Adonitol)

>  <Synonyms> (419)
Adonite 
)

>  <Target> (419)
Antifection

>  <Form> (419)
Free Base

>  <CAS> (419)
488-81-3 

>  <URL> (419)
http://www.selleckchem.com/products/ribitol-adonitol.html

$$$$
(+,-)-Octopamine hydrochloride.cdx
csChFnd80/07282111202D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.3703    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (420)
943

>  <Formula> (420)
C8H12ClNO2

>  <MolWeight> (420)
189.63938

>  <Cat> (420)
S3188

>  <Name> (420)
(+,-)-Octopamine HCl

>  <Synonyms> (420)
N/A 

>  <Target> (420)
Dopamine Receptor

>  <Form> (420)
HCl

>  <CAS> (420)
770-05-8

>  <URL> (420)
http://www.selleckchem.com/products/octopamine-hcl.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/07282111202D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.4479    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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 10  5  1  0  0  0  0
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  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (421)
944

>  <Formula> (421)
C21H21Cl2NO5

>  <MolWeight> (421)
438.30114

>  <Cat> (421)
S2679

>  <Name> (421)
Flavopiridol (Alvocidib) HCl

>  <Synonyms> (421)
N/A

>  <Target> (421)
CDK

>  <Form> (421)
Hydrochloride

>  <CAS> (421)
131740-09-5

>  <URL> (421)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
PH797804.cdx
csChFnd80/07282111202D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8951   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9951   12.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (422)
945

>  <Formula> (422)
C22H19BrF2N2O3

>  <MolWeight> (422)
477.2986664

>  <Cat> (422)
S2726

>  <Name> (422)
PH-797804

>  <Synonyms> (422)
N/A

>  <Target> (422)
p38 MAPK

>  <Form> (422)
Free Base

>  <CAS> (422)
586379-66-0

>  <URL> (422)
http://www.selleckchem.com/products/ph-797804.html

$$$$
PF299804.cdx
csChFnd80/07282111202D

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 13  6  1  0  0  0  0
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M  END
>  <Mol_ID> (423)
946

>  <Formula> (423)
C24H25ClFN5O2

>  <MolWeight> (423)
469.9390032

>  <Cat> (423)
S2727

>  <Name> (423)
Dacomitinib (PF299804, PF-00299804)

>  <Synonyms> (423)
N/A

>  <Target> (423)
EGFR

>  <Form> (423)
Free Base

>  <CAS> (423)
1110813-31-4

>  <URL> (423)
http://www.selleckchem.com/products/pf299804.html

$$$$
SB415286.cdx
csChFnd80/07282111202D

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 12  6  1  0  0  0  0
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M  END
>  <Mol_ID> (424)
947

>  <Formula> (424)
C16H10ClN3O5

>  <MolWeight> (424)
359.7207

>  <Cat> (424)
S2729

>  <Name> (424)
SB 415286

>  <Synonyms> (424)
N/A

>  <Target> (424)
GSK-3

>  <Form> (424)
Free Base

>  <CAS> (424)
264218-23-7

>  <URL> (424)
http://www.selleckchem.com/products/sb-415286.html

$$$$
Erdosteine.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (425)
953

>  <Formula> (425)
C8H11NO4S2

>  <MolWeight> (425)
249.30724

>  <Cat> (425)
S1825

>  <Name> (425)
Erdosteine

>  <Synonyms> (425)
N/A

>  <Target> (425)
Others

>  <Form> (425)
Free Base

>  <CAS> (425)
84611-23-4 

>  <URL> (425)
http://www.selleckchem.com/products/erdosteine.html

$$$$
Fenoprofen calcium.cdx
csChFnd80/07282111202D

 37 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (426)
954

>  <Formula> (426)
C30H26CaO6

>  <MolWeight> (426)
522.60184

>  <Cat> (426)
S1823

>  <Name> (426)
Fenoprofen calcium

>  <Synonyms> (426)
Nalfon

>  <Target> (426)
Immunology & Inflammation related

>  <Form> (426)
Calcium salt

>  <CAS> (426)
34597-40-5 

>  <URL> (426)
http://www.selleckchem.com/products/fenoprofen-calcium.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/07282111202D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (427)
958

>  <Formula> (427)
C20H22ClN3O2

>  <MolWeight> (427)
371.86058

>  <Cat> (427)
S2627

>  <Name> (427)
Tubastatin A hydrochloride

>  <Synonyms> (427)
N/A

>  <Target> (427)
HDAC

>  <Form> (427)
Hydrochloride

>  <CAS> (427)
1310693-92-5

>  <URL> (427)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

$$$$
AG-1478.cdx
csChFnd80/07282111202D

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    2.0976    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 21 12  1  0  0  0  0
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M  END
>  <Mol_ID> (428)
959

>  <Formula> (428)
C16H14ClN3O2

>  <MolWeight> (428)
315.75426

>  <Cat> (428)
S2728

>  <Name> (428)
AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (428)
Tyrphostin AG-1478

>  <Target> (428)
EGFR

>  <Form> (428)
Free Base

>  <CAS> (428)
153436-53-4

>  <URL> (428)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
Clorsulon.cdx
csChFnd80/07282111202D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (429)
963

>  <Formula> (429)
C8H8Cl3N3O4S2

>  <MolWeight> (429)
380.65582

>  <Cat> (429)
S2613

>  <Name> (429)
Clorsulon

>  <Synonyms> (429)
N/A

>  <Target> (429)
Antifection

>  <Form> (429)
Free Base

>  <CAS> (429)
60200-06-8

>  <URL> (429)
http://www.selleckchem.com/products/clorsulon.html

$$$$
Fluticasone propionate.cdx
csChFnd80/07282111202D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2143    6.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4268    6.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6350    6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    7.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    8.1253    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 16 27  1  6  0  0  0
 17 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
 29 32  2  0  0  0  0
 23 33  1  0  0  0  0
 23 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (430)
965

>  <Formula> (430)
C25H31F3O5S

>  <MolWeight> (430)
500.5708496

>  <Cat> (430)
S1992

>  <Name> (430)
Fluticasone propionate (Flonase, Veramyst)

>  <Synonyms> (430)
N/A 

>  <Target> (430)
Glucocorticoid Receptor

>  <Form> (430)
Free Base

>  <CAS> (430)
80474-14-2

>  <URL> (430)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Formoterol fumarate.cdx
csChFnd80/07282111202D

 58 59  0  0  0  0  0  0  0  0999 V2000
   23.4623    5.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6747    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8829    5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0911    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2994    5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5076    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2994    4.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6747    7.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9320   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6417   10.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (431)
966

>  <Formula> (431)
C42H52N4O12

>  <MolWeight> (431)
804.88188

>  <Cat> (431)
S2020

>  <Name> (431)
Formoterol hemifumarate

>  <Synonyms> (431)
N/A

>  <Target> (431)
Adrenergic Receptor

>  <Form> (431)
Hemifumarate

>  <CAS> (431)
43229-80-7

>  <URL> (431)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

$$$$
Ketotifen fumarate.cdx
csChFnd80/07282111202D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2570    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    3.9910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9707    4.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5051    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3084    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5166    2.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7249    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8877    3.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960    1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  2 11  2  0  0  0  0
  6 12  2  0  0  0  0
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 14 15  1  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  4 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  5  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (432)
967

>  <Formula> (432)
C23H23NO5S

>  <MolWeight> (432)
425.49742

>  <Cat> (432)
S2024

>  <Name> (432)
Ketotifen fumarate (Zaditor)

>  <Synonyms> (432)
N/A 

>  <Target> (432)
Histamine Receptor

>  <Form> (432)
Fumarate 

>  <CAS> (432)
34580-14-8

>  <URL> (432)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

$$$$
Lacidipine.cdx
csChFnd80/07282111202D

 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
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   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> (433)
968

>  <Formula> (433)
C26H33NO6

>  <MolWeight> (433)
455.54332

>  <Cat> (433)
S1994

>  <Name> (433)
Lacidipine (Lacipil, Motens)

>  <Synonyms> (433)
Lacipil, Motens

>  <Target> (433)
Calcium Channel 

>  <Form> (433)
Free Base

>  <CAS> (433)
103890-78-4

>  <URL> (433)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
MIRTAZAPINE (mirtazapine).cdx
csChFnd80/07282111202D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    2.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    7.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  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
  2 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  3  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  5  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (434)
969

>  <Formula> (434)
C17H19N3

>  <MolWeight> (434)
265.35286

>  <Cat> (434)
S2016

>  <Name> (434)
Mirtazapine (Remeron, Avanza)

>  <Synonyms> (434)
N/A 

>  <Target> (434)
5-HT Receptor

>  <Form> (434)
Free Base

>  <CAS> (434)
85650-52-8 

>  <URL> (434)
http://www.selleckchem.com/products/mirtazapine-remeron-avanza.html

$$$$
Mometasone furoate.cdx
csChFnd80/07282111202D

 37 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  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9395    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271    6.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395    7.1974    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042    6.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5953    8.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3829    8.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3425    7.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
M  END
>  <Mol_ID> (435)
970

>  <Formula> (435)
C27H30Cl2O6

>  <MolWeight> (435)
521.4295

>  <Cat> (435)
S1987

>  <Name> (435)
Mometasone furoate

>  <Synonyms> (435)
N/A

>  <Target> (435)
Glucocorticoid Receptor

>  <Form> (435)
Furoate

>  <CAS> (435)
83919-23-7

>  <URL> (435)
http://www.selleckchem.com/products/mometasone-furoate.html

$$$$
Pidotimod.cdx
csChFnd80/07282111202D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.5487    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119    2.2528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6030    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    4.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    3.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4617    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3588    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  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  6  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12  9  1  6  0  0  0
  3  9  1  0  0  0  0
M  END
>  <Mol_ID> (436)
971

>  <Formula> (436)
C9H12N2O4S

>  <MolWeight> (436)
244.26758

>  <Cat> (436)
S3106

>  <Name> (436)
Pidotimod

>  <Synonyms> (436)
N/A 

>  <Target> (436)
Others

>  <Form> (436)
Free Base

>  <CAS> (436)
121808-62-6

>  <URL> (436)
http://www.selleckchem.com/products/pidotimod.html

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/07282111202D

 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> (437)
972

>  <Formula> (437)
C8H12ClNO3

>  <MolWeight> (437)
205.63878

>  <Cat> (437)
S3113

>  <Name> (437)
Pyridoxine hydrochloride

>  <Synonyms> (437)
N/A 

>  <Target> (437)
Vitamin

>  <Form> (437)
Hydrochloride

>  <CAS> (437)
58-56-0

>  <URL> (437)
http://www.selleckchem.com/products/pyridoxine-hydrochloride.html

$$$$
Aspartame.cdx
csChFnd80/07282111202D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 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 13  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (438)
977

>  <Formula> (438)
C14H18N2O5

>  <MolWeight> (438)
294.30312

>  <Cat> (438)
S2036

>  <Name> (438)
Aspartame

>  <Synonyms> (438)
Nutrasweet

>  <Target> (438)
Others

>  <Form> (438)
Free Base

>  <CAS> (438)
22839-47-0

>  <URL> (438)
http://www.selleckchem.com/products/aspartame.html

$$$$
Bifonazole.cdx
csChFnd80/07282111202D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  3  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
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    8.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    8.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    7.1132    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
    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  8 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  8  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (439)
978

>  <Formula> (439)
C22H18N2

>  <MolWeight> (439)
310.39172

>  <Cat> (439)
S1854

>  <Name> (439)
Bifonazole

>  <Synonyms> (439)
N/A

>  <Target> (439)
Antifection

>  <Form> (439)
Free Base

>  <CAS> (439)
60628-96-8

>  <URL> (439)
http://www.selleckchem.com/products/bifonazole.html

$$$$
Butoconazole nitrate.cdx
csChFnd80/07282111202D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0707    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    7.7707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.2873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.8659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0716    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 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  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 15  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (440)
979

>  <Formula> (440)
C19H18Cl3N3O3S

>  <MolWeight> (440)
474.78852

>  <Cat> (440)
S1833

>  <Name> (440)
Butoconazole nitrate

>  <Synonyms> (440)
N/A

>  <Target> (440)
Antifection

>  <Form> (440)
Nitrate

>  <CAS> (440)
64872-77-1

>  <URL> (440)
http://www.selleckchem.com/products/butoconazole-nitrate.html

$$$$
Ganciclovir.cdx
csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963    3.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9921    1.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
 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
M  END
>  <Mol_ID> (441)
980

>  <Formula> (441)
C9H13N5O4

>  <MolWeight> (441)
255.23062

>  <Cat> (441)
S1878

>  <Name> (441)
Ganciclovir

>  <Synonyms> (441)
Cytovene

>  <Target> (441)
Antifection

>  <Form> (441)
Free Base

>  <CAS> (441)
82410-32-0

>  <URL> (441)
http://www.selleckchem.com/products/ganciclovir.html

$$$$
Sulphadimethoxine.cdx
csChFnd80/07282111202D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0538    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    3.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  2 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  2  1  0  0  0  0
  9 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (442)
982

>  <Formula> (442)
C12H14N4O4S

>  <MolWeight> (442)
310.32896

>  <Cat> (442)
S1962

>  <Name> (442)
Sulphadimethoxine

>  <Synonyms> (442)
Di-Methox, Albon

>  <Target> (442)
Antifection

>  <Form> (442)
Free Base

>  <CAS> (442)
122-11-2

>  <URL> (442)
http://www.selleckchem.com/products/sulphadimethoxine.html

$$$$
Cefoperazone acid.cdx
csChFnd80/07282111202D

 45 49  0  0  0  0  0  0  0  0999 V2000
    5.8404   11.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404   10.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6322   12.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   13.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611   14.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446   14.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   11.7324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   12.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   13.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   14.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   11.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   10.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518   12.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518    9.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9994    9.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3605   11.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6248    7.3728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2503    5.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9590    6.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8980    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5356    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5256    2.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8779    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2402    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3235    8.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6758    8.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0381    9.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0482   10.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6959   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3857   10.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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 18 14  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  2  0  0  0  0
  7 21  1  1  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
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 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 28  1  0  0  0  0
 25 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 25  1  0  0  0  0
 37 40  1  0  0  0  0
 30 41  2  0  0  0  0
 31 42  2  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4 45  1  6  0  0  0
M  END
>  <Mol_ID> (443)
985

>  <Formula> (443)
C25H27N9O8S2

>  <MolWeight> (443)
645.66738

>  <Cat> (443)
S1611

>  <Name> (443)
Cefoperazone (Cefobid)

>  <Synonyms> (443)
N/A 

>  <Target> (443)
Antifection

>  <Form> (443)
Free Base

>  <CAS> (443)
62893-19-0

>  <URL> (443)
http://www.selleckchem.com/products/cefoperazone-cefobid.html

$$$$
Acemetacin.cdx
csChFnd80/07282111202D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.6139    8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    6.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    6.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    7.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1101    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4370    6.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4738    5.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007    5.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8374    4.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8201    4.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    6.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8633    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  2  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 20 22  2  0  0  0  0
 17 23  2  0  0  0  0
 13 24  2  0  0  0  0
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 28 13  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (444)
986

>  <Formula> (444)
C21H18ClNO6

>  <MolWeight> (444)
415.82372

>  <Cat> (444)
S2602

>  <Name> (444)
Acemetacin (Emflex)

>  <Synonyms> (444)
N/A 

>  <Target> (444)
COX

>  <Form> (444)
Free Base

>  <CAS> (444)
53164-05-9

>  <URL> (444)
http://www.selleckchem.com/products/acemetacin-emflex.html

$$$$
NATACYN (natamycin).cdx
csChFnd80/07282111202D

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1370    9.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246   10.5195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4997   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    9.8195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0748   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    8.4146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8624    8.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  1  0  0  0  0
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 50 31  1  0  0  0  0
M  END
>  <Mol_ID> (445)
987

>  <Formula> (445)
C33H47NO13

>  <MolWeight> (445)
665.72518

>  <Cat> (445)
S1517

>  <Name> (445)
Natamycin

>  <Synonyms> (445)
Pimaricin

>  <Target> (445)
Antifection

>  <Form> (445)
Free Base

>  <CAS> (445)
7681-93-8

>  <URL> (445)
http://www.selleckchem.com/products/Natamycin(Pimaricin).htm

$$$$
Nystatin (Fungicidin).cdx
csChFnd80/07282111202D

 67 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.3948    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   23.0279   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 44 24  1  0  0  0  0
 32 45  2  0  0  0  0
 45 33  1  0  0  0  0
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 20 50  1  1  0  0  0
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M  END
>  <Mol_ID> (446)
988

>  <Formula> (446)
C47H75NO17

>  <MolWeight> (446)
926.0949

>  <Cat> (446)
S1934

>  <Name> (446)
Nystatin (Fungicidin)

>  <Synonyms> (446)
N/A

>  <Target> (446)
Others

>  <Form> (446)
Free Base

>  <CAS> (446)
1400-61-9

>  <URL> (446)
http://www.selleckchem.com/products/Nystatin(Mycostatin).htm

$$$$
Clobetasol propionate.cdx
csChFnd80/07282111202D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (447)
990

>  <Formula> (447)
C25H32ClFO5

>  <MolWeight> (447)
466.9699832

>  <Cat> (447)
S2584

>  <Name> (447)
Clobetasol propionate

>  <Synonyms> (447)
N/A

>  <Target> (447)
Glucocorticoid Receptor

>  <Form> (447)
Free Base

>  <CAS> (447)
25122-46-7

>  <URL> (447)
http://www.selleckchem.com/products/clobetasol-propionate.html

$$$$
Phenacetin.cdx
csChFnd80/07282111202D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (448)
994

>  <Formula> (448)
C10H13NO2

>  <MolWeight> (448)
179.21572

>  <Cat> (448)
S2577

>  <Name> (448)
Phenacetin

>  <Synonyms> (448)
N/A

>  <Target> (448)
COX

>  <Form> (448)
Free Base

>  <CAS> (448)
62-44-2

>  <URL> (448)
http://www.selleckchem.com/products/phenacetin.html

$$$$
Pioglitazone.cdx
csChFnd80/07282111202D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  1  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
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 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
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M  END
>  <Mol_ID> (449)
995

>  <Formula> (449)
C19H20N2O3S

>  <MolWeight> (449)
356.4387

>  <Cat> (449)
S2590

>  <Name> (449)
Pioglitazone (Actos)

>  <Synonyms> (449)
N/A 

>  <Target> (449)
PPAR

>  <Form> (449)
Free Base

>  <CAS> (449)
111025-46-8

>  <URL> (449)
http://www.selleckchem.com/products/pioglitazone-actos.html

$$$$
Tetracycline hydrochloride.cdx
csChFnd80/07282111202D

 36 38  0  0  0  0  0  0  0  0999 V2000
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    3.6373    5.2207    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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 10  5  1  0  0  0  0
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 14  9  2  0  0  0  0
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 18 13  1  0  0  0  0
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  6 20  1  0  0  0  0
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 12 22  1  1  0  0  0
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  7 33  1  6  0  0  0
  9  8  1  0  0  0  0
 14 34  1  0  0  0  0
 13 35  1  1  0  0  0
M  END
>  <Mol_ID> (450)
996

>  <Formula> (450)
C22H25ClN2O8

>  <MolWeight> (450)
480.8955

>  <Cat> (450)
S2574

>  <Name> (450)
Tetracycline hydrochloride

>  <Synonyms> (450)
N/A

>  <Target> (450)
Antifection

>  <Form> (450)
Hydrochloride

>  <CAS> (450)
64-75-5

>  <URL> (450)
http://www.selleckchem.com/products/tetracycline-hydrochloride.html

$$$$
Thiamphenicol.cdx
csChFnd80/07282111202D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2167    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.0173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    3.3173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    4.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.3173    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
 11 21  1  1  0  0  0
M  END
>  <Mol_ID> (451)
997

>  <Formula> (451)
C12H15Cl2NO5S

>  <MolWeight> (451)
356.2222

>  <Cat> (451)
S2583

>  <Name> (451)
Thiamphenicol (Thiophenicol)

>  <Synonyms> (451)
N/A 

>  <Target> (451)
Antifection

>  <Form> (451)
Free Base

>  <CAS> (451)
15318-45-3

>  <URL> (451)
http://www.selleckchem.com/products/thiamphenicol-thiophenicol.html

$$$$
Tolfenamic acid.cdx
csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (452)
998

>  <Formula> (452)
C14H12ClNO2

>  <MolWeight> (452)
261.70358

>  <Cat> (452)
S1959

>  <Name> (452)
Tolfenamic acid

>  <Synonyms> (452)
N/A

>  <Target> (452)
COX

>  <Form> (452)
Free Base

>  <CAS> (452)
13710-19-5

>  <URL> (452)
http://www.selleckchem.com/products/tolfenamic-acid.html

$$$$
Zidovudine.cdx
csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  3  1  1  0  0  0
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M  END
>  <Mol_ID> (453)
1000

>  <Formula> (453)
C10H13N5O4

>  <MolWeight> (453)
267.24132

>  <Cat> (453)
S2579

>  <Name> (453)
Zidovudine (Retrovir)

>  <Synonyms> (453)
azidothymidine

>  <Target> (453)
Reverse Transcriptase

>  <Form> (453)
Free Base

>  <CAS> (453)
30516-87-1

>  <URL> (453)
http://www.selleckchem.com/products/zidovudine-retrovir.html

$$$$
Genipin.cdx
csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
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  6 18  1  1  0  0  0
M  END
>  <Mol_ID> (454)
1003

>  <Formula> (454)
C11H14O5

>  <MolWeight> (454)
226.22586

>  <Cat> (454)
S2412

>  <Name> (454)
Genipin

>  <Synonyms> (454)
N/A

>  <Target> (454)
Others

>  <Form> (454)
Free Base

>  <CAS> (454)
6902-77-8

>  <URL> (454)
http://www.selleckchem.com/products/genipin.html

$$$$
Geniposide.cdx
csChFnd80/07282111202D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 10  9  1  1  0  0  0
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 10 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 18  1  0  0  0  0
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 26 27  1  0  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
M  END
>  <Mol_ID> (455)
1004

>  <Formula> (455)
C17H24O10

>  <MolWeight> (455)
388.36646

>  <Cat> (455)
S2411

>  <Name> (455)
Geniposide

>  <Synonyms> (455)
N/A

>  <Target> (455)
Others

>  <Form> (455)
Free Base

>  <CAS> (455)
24512-63-8

>  <URL> (455)
http://www.selleckchem.com/products/geniposide.html

$$$$
Geniposidic acid.cdx
csChFnd80/07282111202D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  3 10  1  6  0  0  0
 11 10  1  1  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
 14 17  1  6  0  0  0
 16 18  1  6  0  0  0
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 13 20  1  1  0  0  0
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M  END
>  <Mol_ID> (456)
1005

>  <Formula> (456)
C16H22O10

>  <MolWeight> (456)
374.33988

>  <Cat> (456)
S2413

>  <Name> (456)
Geniposidic acid

>  <Synonyms> (456)
N/A

>  <Target> (456)
Immunology & Inflammation related

>  <Form> (456)
Free Base

>  <CAS> (456)
27741-01-1

>  <URL> (456)
http://www.selleckchem.com/products/geniposidic-acid.html

$$$$
Idebenone.cdx
csChFnd80/07282111202D

 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
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 11 12  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (457)
1007

>  <Formula> (457)
C19H30O5

>  <MolWeight> (457)
338.4385

>  <Cat> (457)
S2605

>  <Name> (457)
Idebenone

>  <Synonyms> (457)
N/A

>  <Target> (457)
ROS

>  <Form> (457)
Free Base

>  <CAS> (457)
58186-27-9

>  <URL> (457)
http://www.selleckchem.com/products/idebenone.html

$$$$
Paeoniflorin.cdx
csChFnd80/07282111202D

 36 41  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 13  1  0  0  0  0
 14 24  1  1  0  0  0
 18 25  1  1  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  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 15 34  1  1  0  0  0
 27 35  2  0  0  0  0
 17 36  1  6  0  0  0
 19 36  1  6  0  0  0
M  END
>  <Mol_ID> (458)
1008

>  <Formula> (458)
C23H28O11

>  <MolWeight> (458)
480.46182

>  <Cat> (458)
S2410

>  <Name> (458)
Paeoniflorin

>  <Synonyms> (458)
N/A

>  <Target> (458)
Others

>  <Form> (458)
Free Base

>  <CAS> (458)
23180-57-6 

>  <URL> (458)
http://www.selleckchem.com/products/paeoniflorin.html

$$$$
Cyproheptadine hydrochloride.cdx
csChFnd80/07282111202D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    8.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0263    7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    5.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    7.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7245    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    2.4743    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 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  4  1  0  0  0  0
  2 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  2  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (459)
1013

>  <Formula> (459)
C21H22ClN

>  <MolWeight> (459)
323.85908

>  <Cat> (459)
S2044

>  <Name> (459)
Cyproheptadine hydrochloride (Periactin)

>  <Synonyms> (459)
N/A 

>  <Target> (459)
Histamine Receptor

>  <Form> (459)
Hydrochloride

>  <CAS> (459)
969-33-5 

>  <URL> (459)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride-periactin.html

$$$$
Cytidine.cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.3789    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8917    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6550    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5675    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (460)
1015

>  <Formula> (460)
C9H13N3O5

>  <MolWeight> (460)
243.21662

>  <Cat> (460)
S2053

>  <Name> (460)
Cytidine

>  <Synonyms> (460)
N/A

>  <Target> (460)
Others

>  <Form> (460)
Free Base

>  <CAS> (460)
65-46-3

>  <URL> (460)
http://www.selleckchem.com/products/cytidine.html

$$$$
Doxifluridine.cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (461)
1016

>  <Formula> (461)
C9H11FN2O5

>  <MolWeight> (461)
246.1924432

>  <Cat> (461)
S2045

>  <Name> (461)
Doxifluridine

>  <Synonyms> (461)
N/A

>  <Target> (461)
Phosphorylase

>  <Form> (461)
Free Base

>  <CAS> (461)
436349

>  <URL> (461)
http://www.selleckchem.com/products/doxifluridine.html

$$$$
Thalidomide.cdx
csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8890    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  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
  1 10  2  0  0  0  0
  3 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
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (462)
1023

>  <Formula> (462)
C13H10N2O4

>  <MolWeight> (462)
258.2295

>  <Cat> (462)
S1193

>  <Name> (462)
Thalidomide

>  <Synonyms> (462)
Thalomid 

>  <Target> (462)
E3 Ligase ,TNF-alpha

>  <Form> (462)
Free Base

>  <CAS> (462)
50-35-1

>  <URL> (462)
http://www.selleckchem.com/products/Thalidomide.html

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/07282111202D

 31 30  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7701    2.1073    0.0000 O   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 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
   18.5262    1.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    6.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1635    4.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3138    3.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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
 13 15  1  0  0  0  0
  2 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
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  2  0  0  0  0
M  END
>  <Mol_ID> (463)
1025

>  <Formula> (463)
C22H35NO8

>  <MolWeight> (463)
441.5152

>  <Cat> (463)
S1206

>  <Name> (463)
Bisoprolol fumarate

>  <Synonyms> (463)
EMD33512

>  <Target> (463)
Adrenergic Receptor

>  <Form> (463)
fumarate

>  <CAS> (463)
104344-23-2

>  <URL> (463)
http://www.selleckchem.com/products/Bisoprolol-Fumarate.html

$$$$
Entecavir hydrate.cdx
csChFnd80/07282111202D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994    5.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  6  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (464)
1027

>  <Formula> (464)
C12H17N5O4

>  <MolWeight> (464)
295.29448

>  <Cat> (464)
S1252

>  <Name> (464)
Entecavir hydrate

>  <Synonyms> (464)
Baraclude 

>  <Target> (464)
Reverse Transcriptase

>  <Form> (464)
Hydrate

>  <CAS> (464)
209216-23-9

>  <URL> (464)
http://www.selleckchem.com/products/Entecavir.html

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/07282111202D

 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
  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> (465)
1030

>  <Formula> (465)
C14H22N2O

>  <MolWeight> (465)
234.33728

>  <Cat> (465)
S1357

>  <Name> (465)
Lidocaine (Alphacaine)

>  <Synonyms> (465)
Alphacaine, Xylocaine, lignocaine

>  <Target> (465)
Histamine Receptor

>  <Form> (465)
Free Base

>  <CAS> (465)
137-58-6

>  <URL> (465)
http://www.selleckchem.com/products/Lidocaine.html

$$$$

csChFnd80/07282111202D

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.4530   10.3749    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.0931    2.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    7.0719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7000    6.6687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    7.8811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7245    8.3328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2669    9.8265    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9603    7.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    6.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241    5.3322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   10.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   10.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    5.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008    9.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    4.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    5.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2293    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    4.5566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6656    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    0.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341    2.2115    0.0000 O   0  0  0  0  0  0  0  0  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
  3  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  1  0  0  0
  4 11  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  3 14  1  1  0  0  0
  6 15  1  6  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 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 21  1  0  0  0  0
 20 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 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (466)
1031

>  <Formula> (466)
C19H24BrNO5S2

>  <MolWeight> (466)
490.43156

>  <Cat> (466)
S2547

>  <Name> (466)
Tiotropium Bromide hydrate

>  <Synonyms> (466)
N/A 

>  <Target> (466)
AChR

>  <Form> (466)
quaternary-N bromide salt&hydr

>  <CAS> (466)
139404-48-1

>  <URL> (466)
http://www.selleckchem.com/products/Tiotropium-Bromide-hydrate.html

$$$$
Tioxolone.cdx
csChFnd80/07282111202D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (467)
1032

>  <Formula> (467)
C7H4O3S

>  <MolWeight> (467)
168.16986

>  <Cat> (467)
S2603

>  <Name> (467)
Tioxolone

>  <Synonyms> (467)
N/A 

>  <Target> (467)
Carbonic Anhydrase

>  <Form> (467)
Free Base

>  <CAS> (467)
4991-65-5

>  <URL> (467)
http://www.selleckchem.com/products/tioxolone.html

$$$$
Sodium salicylate.cdx
csChFnd80/07282111202D

 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> (468)
1036

>  <Formula> (468)
C7H6NaO3

>  <MolWeight> (468)
161.11051

>  <Cat> (468)
S3137

>  <Name> (468)
Sodium salicylate

>  <Synonyms> (468)
N/A 

>  <Target> (468)
NF-¦ÊB

>  <Form> (468)
sodium salt

>  <CAS> (468)
54-21-7

>  <URL> (468)
http://www.selleckchem.com/products/sodium-salicylate.html

$$$$
Sulfamerazine.cdx
csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    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
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (469)
1037

>  <Formula> (469)
C11H12N4O2S

>  <MolWeight> (469)
264.30358

>  <Cat> (469)
S3132

>  <Name> (469)
Sulfamerazine

>  <Synonyms> (469)
N/A 

>  <Target> (469)
Antifection

>  <Form> (469)
Free Base

>  <CAS> (469)
127-79-7

>  <URL> (469)
http://www.selleckchem.com/products/sulfamerazine.html

$$$$
Sulfamethazine.cdx
csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    3.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    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
  8 11  2  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
 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
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
>  <Mol_ID> (470)
1038

>  <Formula> (470)
C12H14N4O2S

>  <MolWeight> (470)
278.33016

>  <Cat> (470)
S3133

>  <Name> (470)
Sulfamethazine

>  <Synonyms> (470)
N/A 

>  <Target> (470)
Antifection

>  <Form> (470)
Free Base

>  <CAS> (470)
57-68-1

>  <URL> (470)
http://www.selleckchem.com/products/sulfamethazine.html

$$$$
TPCA-1.cdx
csChFnd80/07282111202D

 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> (471)
1039

>  <Formula> (471)
C12H10FN3O2S

>  <MolWeight> (471)
279.2901032

>  <Cat> (471)
S2824

>  <Name> (471)
TPCA-1

>  <Synonyms> (471)
N/A 

>  <Target> (471)
IKK

>  <Form> (471)
Free Base

>  <CAS> (471)
507475-17-4

>  <URL> (471)
http://www.selleckchem.com/products/tpca-1.html

$$$$
Trimethoprim.cdx
csChFnd80/07282111202D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   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
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
 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
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 12 20  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (472)
1040

>  <Formula> (472)
C14H18N4O3

>  <MolWeight> (472)
290.31772

>  <Cat> (472)
S3129

>  <Name> (472)
Trimethoprim

>  <Synonyms> (472)
N/A 

>  <Target> (472)
Antifection

>  <Form> (472)
Free Base

>  <CAS> (472)
738-70-5

>  <URL> (472)
http://www.selleckchem.com/products/trimethoprim.html

$$$$
Butenafine Hydrochloride.cdx
csChFnd80/07282111202D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.8000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1876    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
    3.5000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    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
    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
    8.3738    0.2572    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
 11 12  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (473)
1045

>  <Formula> (473)
C23H28ClN

>  <MolWeight> (473)
353.92812

>  <Cat> (473)
S3154

>  <Name> (473)
Butenafine HCl

>  <Synonyms> (473)
N/A 

>  <Target> (473)
Antifection

>  <Form> (473)
HCl

>  <CAS> (473)
101827-46-7

>  <URL> (473)
http://www.selleckchem.com/products/butenafine-hydrochloride.html

$$$$
Tylosin tartrate.cdx
csChFnd80/07282111202D

 76 78  0  0  0  0  0  0  0  0999 V2000
    7.2578   11.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    9.9182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    9.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    9.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   12.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    9.9182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075   11.3182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3200   12.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3200   13.4182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075   14.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702   13.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   15.5182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6826   15.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   17.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    8.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5282   14.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364   13.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9692    6.1051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 13  5  2  0  0  0  0
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 16 12  2  0  0  0  0
 15 17  2  0  0  0  0
  4 18  2  0  0  0  0
 14 19  1  6  0  0  0
 10 20  1  6  0  0  0
  8 21  1  6  0  0  0
  2 22  1  6  0  0  0
 13 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
  1 26  1  1  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  1  0  0  0
 31 35  1  1  0  0  0
 32 36  1  6  0  0  0
 34 37  1  0  0  0  0
 29 38  1  1  0  0  0
 38 39  1  0  0  0  0
  7 40  1  6  0  0  0
  9 41  1  6  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
 46 48  1  6  0  0  0
 44 49  1  6  0  0  0
 43 50  1  1  0  0  0
 45 51  1  1  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 41 47  1  0  0  0  0
 47 54  1  6  0  0  0
 49 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 55  1  0  0  0  0
 57 61  1  6  0  0  0
 59 62  1  6  0  0  0
 59 63  1  1  0  0  0
 58 64  1  1  0  0  0
 55 65  1  6  0  0  0
 24 66  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 67 71  2  0  0  0  0
 67 72  1  0  0  0  0
 70 73  2  0  0  0  0
 70 74  1  0  0  0  0
 69 75  1  6  0  0  0
 68 76  1  6  0  0  0
M  END
>  <Mol_ID> (474)
1047

>  <Formula> (474)
C50H83NO23

>  <MolWeight> (474)
1066.18692

>  <Cat> (474)
S3162

>  <Name> (474)
Tylosin tartrate

>  <Synonyms> (474)
N/A 

>  <Target> (474)
Antifection

>  <Form> (474)
Tartrate

>  <CAS> (474)
74610-55-2

>  <URL> (474)
http://www.selleckchem.com/products/tylosin-tartrate.html

$$$$
Benztropine mesylate.cdx
csChFnd80/07282111202D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.1714    5.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    4.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    3.6844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6309    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383    5.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6309    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    6.8302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6283    5.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    5.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  7  8  1  6  0  0  0
  3  8  1  6  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
 10 12  1  0  0  0  0
 10 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
 13 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 13  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (475)
1048

>  <Formula> (475)
C22H29NO4S

>  <MolWeight> (475)
403.53496

>  <Cat> (475)
S3163

>  <Name> (475)
Benztropine mesylate

>  <Synonyms> (475)
N/A 

>  <Target> (475)
Histamine Receptor

>  <Form> (475)
Mesylate

>  <CAS> (475)
132-17-2

>  <URL> (475)
http://www.selleckchem.com/products/benztropine-mesylate.html

$$$$
Betahistine dihydrochloride.cdx
csChFnd80/07282111202D

 12 10  0  0  0  0  0  0  0  0999 V2000
   22.3586    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3586    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9337    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7213    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5089    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8178    1.4000    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
  7  9  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (476)
1049

>  <Formula> (476)
C8H14Cl2N2

>  <MolWeight> (476)
209.11616

>  <Cat> (476)
S3176

>  <Name> (476)
Betahistine 2HCl

>  <Synonyms> (476)
N/A 

>  <Target> (476)
Histamine Receptor

>  <Form> (476)
2HCl

>  <CAS> (476)
5579-84-0

>  <URL> (476)
http://www.selleckchem.com/products/betahistine-dihydrochloride.html

$$$$
Carbenicillin disodium.cdx
csChFnd80/07282111202D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.7413    3.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.3761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2255    4.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    5.3379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    4.2975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6537    3.5975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9537    2.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    1.0870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3161    1.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    6.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0060    3.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6336    1.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3483    3.3322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7106    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7207    5.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0830    7.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4353    7.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4253    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0629    5.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3382    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6905    2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9759    0.9899    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4312    5.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453    3.7576    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.1452    3.7576    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  1  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 17 18  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 17 24  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  6  0  0  0
  5 27  1  1  0  0  0
M  END
>  <Mol_ID> (477)
1051

>  <Formula> (477)
C17H16N2Na2O6S

>  <MolWeight> (477)
422.36328

>  <Cat> (477)
S3179

>  <Name> (477)
Carbenicillin disodium

>  <Synonyms> (477)
N/A 

>  <Target> (477)
Antifection

>  <Form> (477)
Disodium

>  <CAS> (477)
4800-94-6

>  <URL> (477)
http://www.selleckchem.com/products/carbenicillin-disodium.html

$$$$
Flumequine.cdx
csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.1017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2114    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    0.0015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (478)
1053

>  <Formula> (478)
C14H12FNO3

>  <MolWeight> (478)
261.2483832

>  <Cat> (478)
S3181

>  <Name> (478)
Flumequine

>  <Synonyms> (478)
N/A 

>  <Target> (478)
Topoisomerase

>  <Form> (478)
Free Base

>  <CAS> (478)
42835-25-6

>  <URL> (478)
http://www.selleckchem.com/products/flumequine.html

$$$$
Ticarcillin sodium.cdx
csChFnd80/07282111202D

 27 27  0  0  0  0  0  0  0  0999 V2000
   13.8741    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5047    2.3861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.3583    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6373    4.3479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5741    3.3075    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7865    2.6075    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0865    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4643    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266    0.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1328    1.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4489    0.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9257    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9889    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1388    2.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1288    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7664    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4811    2.3422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1504    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8434    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9624    4.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7248    5.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0771    5.5943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.4710    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8233    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1087    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7376    2.9784    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   10.3377    2.9784    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
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  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (479)
1054

>  <Formula> (479)
C15H16N2Na2O6S2

>  <MolWeight> (479)
430.40688

>  <Cat> (479)
S3193

>  <Name> (479)
Ticarcillin sodium

>  <Synonyms> (479)
N/A 

>  <Target> (479)
Others

>  <Form> (479)
Sodium

>  <CAS> (479)
29457-07-6

>  <URL> (479)
http://www.selleckchem.com/products/ticarcillin-sodium.html

$$$$
Azlocillin sodium salt.cdx
csChFnd80/07282111202D

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    7.0000   14.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4821    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651    0.0000    0.0000 Na  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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M  END
>  <Mol_ID> (480)
1055

>  <Formula> (480)
C20H23N5NaO6S

>  <MolWeight> (480)
484.48129

>  <Cat> (480)
S3195

>  <Name> (480)
Azlocillin sodium salt

>  <Synonyms> (480)
N/A 

>  <Target> (480)
Antifection

>  <Form> (480)
Sodium Salt

>  <CAS> (480)
37091-65-9

>  <URL> (480)
http://www.selleckchem.com/products/azlocillin-sodium-salt.html

$$$$
Triflusal.cdx
csChFnd80/07282111202D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.0124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (481)
1061

>  <Formula> (481)
C10H7F3O4

>  <MolWeight> (481)
248.1553896

>  <Cat> (481)
S3200

>  <Name> (481)
Triflusal

>  <Synonyms> (481)
N/A 

>  <Target> (481)
COX

>  <Form> (481)
Free Base

>  <CAS> (481)
322-79-2

>  <URL> (481)
http://www.selleckchem.com/products/triflusal.html

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/07282111202D

 32 36  0  0  0  0  0  0  0  0999 V2000
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    9.6570    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8694    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8694    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (482)
1063

>  <Formula> (482)
C22H19ClN6O2S

>  <MolWeight> (482)
466.94326

>  <Cat> (482)
S2755

>  <Name> (482)
Varlitinib

>  <Synonyms> (482)
ARRY334543

>  <Target> (482)
EGFR

>  <Form> (482)
Free Base

>  <CAS> (482)
845272-21-1

>  <URL> (482)
http://www.selleckchem.com/products/arry334543.html

$$$$
Fexofenadine HCl.cdx
csChFnd80/07282111202D

 38 40  0  0  0  0  0  0  0  0999 V2000
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 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (483)
1066

>  <Formula> (483)
C32H40ClNO4

>  <MolWeight> (483)
538.1173

>  <Cat> (483)
S3208

>  <Name> (483)
Fexofenadine HCl

>  <Synonyms> (483)
N/A 

>  <Target> (483)
Histamine Receptor

>  <Form> (483)
hydrochloride

>  <CAS> (483)
153439-40-8

>  <URL> (483)
http://www.selleckchem.com/products/fexofenadine-hcl.html

$$$$
Tideglusib.cdx
csChFnd80/07282111202D

 24 27  0  0  0  0  0  0  0  0999 V2000
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    4.2000    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1776    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 24  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
>  <Mol_ID> (484)
1068

>  <Formula> (484)
C19H14N2O2S

>  <MolWeight> (484)
334.39166

>  <Cat> (484)
S2823

>  <Name> (484)
Tideglusib

>  <Synonyms> (484)
N/A 

>  <Target> (484)
GSK-3

>  <Form> (484)
Free Base

>  <CAS> (484)
865854-05-3 

>  <URL> (484)
http://www.selleckchem.com/products/tideglusib.html

$$$$
Ascorbic acid.cdx
csChFnd80/07282111202D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8967    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3870    0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4641    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    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
    1.1326    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393    3.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (485)
1070

>  <Formula> (485)
C6H8O6

>  <MolWeight> (485)
176.12412

>  <Cat> (485)
S3114

>  <Name> (485)
Vitamin C (Ascorbic acid)

>  <Synonyms> (485)
N/A 

>  <Target> (485)
Vitamin

>  <Form> (485)
Free Base

>  <CAS> (485)
50-81-7

>  <URL> (485)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
Sulfathiazole.cdx
csChFnd80/07282111202D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    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
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    2.6048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    0.6430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7904    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    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
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  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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 14 15  2  0  0  0  0
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  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (486)
1071

>  <Formula> (486)
C9H9N3O2S2

>  <MolWeight> (486)
255.31666

>  <Cat> (486)
S3116

>  <Name> (486)
Sulfathiazole

>  <Synonyms> (486)
N/A 

>  <Target> (486)
Antifection

>  <Form> (486)
Free Base

>  <CAS> (486)
72-14-0

>  <URL> (486)
http://www.selleckchem.com/products/sulfathiazole.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/07282111202D

 52 55  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (487)
1072

>  <Formula> (487)
C40H57N5O7

>  <MolWeight> (487)
719.90988

>  <Cat> (487)
S2853

>  <Name> (487)
Carfilzomib (PR-171)

>  <Synonyms> (487)
N/A 

>  <Target> (487)
Proteasome

>  <Form> (487)
Free Base

>  <CAS> (487)
868540-17-4

>  <URL> (487)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/07282111202D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (488)
1073

>  <Formula> (488)
C17H14O4S

>  <MolWeight> (488)
314.35566

>  <Cat> (488)
S3043

>  <Name> (488)
Rofecoxib (Vioxx)

>  <Synonyms> (488)
N/A 

>  <Target> (488)
COX

>  <Form> (488)
Free Base

>  <CAS> (488)
N/A 

>  <URL> (488)
http://www.selleckchem.com/products/rofecoxib-vioxx.html

$$$$
StemRegenin 1.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (489)
1082

>  <Formula> (489)
C24H23N5OS

>  <MolWeight> (489)
429.53732

>  <Cat> (489)
S2858

>  <Name> (489)
StemRegenin 1

>  <Synonyms> (489)
N/A 

>  <Target> (489)
AhR

>  <Form> (489)
Free Base

>  <CAS> (489)
1227633-49-9

>  <URL> (489)
http://www.selleckchem.com/products/stemRegenin-1.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (490)
1084

>  <Formula> (490)
C9H12ClN3O4

>  <MolWeight> (490)
261.66228

>  <Cat> (490)
S1973

>  <Name> (490)
Cyclocytidine HCl

>  <Synonyms> (490)
N/A 

>  <Target> (490)
DNA/RNA Synthesis

>  <Form> (490)
Hydrochloride

>  <CAS> (490)
10212-25-6

>  <URL> (490)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

$$$$
IMD0354.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (491)
1085

>  <Formula> (491)
C15H8ClF6NO2

>  <MolWeight> (491)
383.6729392

>  <Cat> (491)
S2864

>  <Name> (491)
IMD0354

>  <Synonyms> (491)
N/A

>  <Target> (491)
IKK

>  <Form> (491)
Free Base

>  <CAS> (491)
978-62-1

>  <URL> (491)
http://www.selleckchem.com/products/imd-0354.html

$$$$
ML130.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (492)
1086

>  <Formula> (492)
C14H13N3O2S

>  <MolWeight> (492)
287.33692

>  <Cat> (492)
S2863

>  <Name> (492)
ML130

>  <Synonyms> (492)
N/A

>  <Target> (492)
NOD1

>  <Form> (492)
Free Base

>  <CAS> (492)
799264-47-4

>  <URL> (492)
http://www.selleckchem.com/products/ml130.html

$$$$
Bosentan hydrate.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (493)
1089

>  <Formula> (493)
C27H31N5O7S

>  <MolWeight> (493)
569.62934

>  <Cat> (493)
S3051

>  <Name> (493)
Bosentan Hydrate

>  <Synonyms> (493)
N/A

>  <Target> (493)
ETA Receptor

>  <Form> (493)
Hydrate

>  <CAS> (493)
157212-55-0

>  <URL> (493)
http://www.selleckchem.com/products/bosentan-hydrate.html

$$$$
WHI-P154.cdx
csChFnd80/07282111202D

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 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (494)
1090

>  <Formula> (494)
C16H14BrN3O3

>  <MolWeight> (494)
376.20466

>  <Cat> (494)
S2867

>  <Name> (494)
WHI-P154

>  <Synonyms> (494)
N/A

>  <Target> (494)
JAK, EGFR

>  <Form> (494)
Free Base

>  <CAS> (494)
211555-04-3

>  <URL> (494)
http://www.selleckchem.com/products/whi-p154.html

$$$$
Forskolin.cdx
csChFnd80/07282111202D

 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
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    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14 10  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (495)
1094

>  <Formula> (495)
C22H34O7

>  <MolWeight> (495)
410.50116

>  <Cat> (495)
S2449

>  <Name> (495)
Forskolin

>  <Synonyms> (495)
Coleonol

>  <Target> (495)
cAMP

>  <Form> (495)
Free Base

>  <CAS> (495)
66575-29-9

>  <URL> (495)
http://www.selleckchem.com/products/forskolin.html

$$$$
Chlorhexidine Hydrochloride.cdx
csChFnd80/07282111202D

 36 35  0  0  0  0  0  0  0  0999 V2000
   15.2972    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5097    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (496)
1095

>  <Formula> (496)
C22H32Cl4N10

>  <MolWeight> (496)
578.36848

>  <Cat> (496)
S3067

>  <Name> (496)
Chlorhexidine HCl

>  <Synonyms> (496)
N/A

>  <Target> (496)
Antifection

>  <Form> (496)
Dihydrochlorid

>  <CAS> (496)
3697-42-5

>  <URL> (496)
http://www.selleckchem.com/products/chlorhexidine-hcl.html

$$$$
Diclofenac Diethylamine.cdx
csChFnd80/07282111202D

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 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (497)
1096

>  <Formula> (497)
C18H22Cl2N2O2

>  <MolWeight> (497)
369.28548

>  <Cat> (497)
S3063

>  <Name> (497)
Diclofenac Diethylamine

>  <Synonyms> (497)
N/A

>  <Target> (497)
COX

>  <Form> (497)
Diethylamine

>  <CAS> (497)
78213-16-8

>  <URL> (497)
http://www.selleckchem.com/products/diclofenac-diethylamine.html

$$$$
CATAFLAM (diclofenac potassium).cdx
csChFnd80/07282111202D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 O   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    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2166    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7806    4.0785    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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 12 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (498)
1097

>  <Formula> (498)
C14H10Cl2KNO2

>  <MolWeight> (498)
334.239

>  <Cat> (498)
S3062

>  <Name> (498)
Diclofenac Potassium

>  <Synonyms> (498)
N/A

>  <Target> (498)
Immunology & Inflammation related

>  <Form> (498)
Potassium

>  <CAS> (498)
15307-81-0

>  <URL> (498)
http://www.selleckchem.com/products/diclofenac-potassium.html

$$$$
Inosine.cdx
csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7495    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8822    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2295    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    6.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    6.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    5.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1905    5.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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  6  0  0  0
  4  7  1  6  0  0  0
  2  8  1  1  0  0  0
  8  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 10  1  0  0  0  0
  5 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (499)
1099

>  <Formula> (499)
C10H12N4O5

>  <MolWeight> (499)
268.22608

>  <Cat> (499)
S2442

>  <Name> (499)
Inosine

>  <Synonyms> (499)
N/A

>  <Target> (499)
Others

>  <Form> (499)
Free Base

>  <CAS> (499)
58-63-9

>  <URL> (499)
http://www.selleckchem.com/products/inosine.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/07282111202D

 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> (500)
1100

>  <Formula> (500)
C28H37ClO7

>  <MolWeight> (500)
521.04218

>  <Cat> (500)
S3078

>  <Name> (500)
Beclomethasone dipropionate 

>  <Synonyms> (500)
Beclometasone dipropionate

>  <Target> (500)
Glucocorticoid Receptor

>  <Form> (500)
Free Base

>  <CAS> (500)
1327543

>  <URL> (500)
http://www.selleckchem.com/products/beclomethasone-dipropionate.html

$$$$
Foscarnet Sodium.cdx
csChFnd80/07282111202D

 10  6  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
M  END
>  <Mol_ID> (501)
1105

>  <Formula> (501)
CNa3O5P

>  <MolWeight> (501)
191.950771

>  <Cat> (501)
S3076

>  <Name> (501)
Foscarnet Sodium

>  <Synonyms> (501)
N/A

>  <Target> (501)
Reverse Transcriptase

>  <Form> (501)
Sodium

>  <CAS> (501)
63585-09-1
63585-09-1

>  <URL> (501)
http://www.selleckchem.com/products/foscarnet-sodium.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/07282111202D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  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    3.6373    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
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  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> (502)
1107

>  <Formula> (502)
C9H10O3

>  <MolWeight> (502)
166.1739

>  <Cat> (502)
S2425

>  <Name> (502)
Apocynin (Acetovanillone)

>  <Synonyms> (502)
N/A

>  <Target> (502)
NADPH oxidase

>  <Form> (502)
Free Base

>  <CAS> (502)
498-02-2

>  <URL> (502)
http://www.selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Schisandrin B.cdx
csChFnd80/07282111202D

 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
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 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
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 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (503)
1108

>  <Formula> (503)
C23H28O6

>  <MolWeight> (503)
400.46482

>  <Cat> (503)
S3600

>  <Name> (503)
Schisandrin B

>  <Synonyms> (503)
N/A

>  <Target> (503)
Others

>  <Form> (503)
Free Base

>  <CAS> (503)
61281-37-6

>  <URL> (503)
http://www.selleckchem.com/products/schisandrin-b.html

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/07282111202D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    6.0568    4.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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 11 16  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
 16 19  1  1  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
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 21 23  1  0  0  0  0
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 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (504)
1110

>  <Formula> (504)
C22H19ClO3

>  <MolWeight> (504)
366.83746

>  <Cat> (504)
S3079

>  <Name> (504)
Atovaquone (Atavaquone)

>  <Synonyms> (504)
N/A

>  <Target> (504)
Antifection

>  <Form> (504)
Free Base

>  <CAS> (504)
95233-18-4

>  <URL> (504)
http://www.selleckchem.com/products/atovaquone-atavaquone.html

$$$$
Camostat mesilate.cdx
csChFnd80/07282111202D

 34 34  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3770    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7770    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9770    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
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  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (505)
1114

>  <Formula> (505)
C21H26N4O8S

>  <MolWeight> (505)
494.51814

>  <Cat> (505)
S2874

>  <Name> (505)
Camostat Mesilate (FOY-305)

>  <Synonyms> (505)
N/A

>  <Target> (505)
HCV Protease

>  <Form> (505)
Mesilate

>  <CAS> (505)
59721-29-8

>  <URL> (505)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
Rupatadine fumarate.cdx
csChFnd80/07282111202D

 38 41  0  0  0  0  0  0  0  0999 V2000
    8.4780    9.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2639   10.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6532   11.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568   11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4711   10.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    9.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6421   10.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6321    9.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4101    8.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1978    7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567    7.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2054    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4132    5.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6213    5.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6213    7.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668    5.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4288    4.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555    4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    5.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8295    5.2586    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7524    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0579    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7425    2.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  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
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 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 22 24  1  0  0  0  0
 16 22  1  0  0  0  0
 11 19  2  0  0  0  0
 14 30  1  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
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (506)
1115

>  <Formula> (506)
C30H30ClN3O4

>  <MolWeight> (506)
532.0299

>  <Cat> (506)
S3052

>  <Name> (506)
Rupatadine Fumarate

>  <Synonyms> (506)
N/A

>  <Target> (506)
Histamine Receptor

>  <Form> (506)
Fumarate

>  <CAS> (506)
182349-12-8

>  <URL> (506)
http://www.selleckchem.com/products/rupatadine-fumarate.html

$$$$
Guanosine.cdx
csChFnd80/07282111202D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6199    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6199    6.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482    3.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    1.1295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0358    6.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1477    5.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6308    2.4419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2954    0.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (507)
1118

>  <Formula> (507)
C10H13N5O5

>  <MolWeight> (507)
283.24072

>  <Cat> (507)
S2439

>  <Name> (507)
Guanosine

>  <Synonyms> (507)
N/A

>  <Target> (507)
Others

>  <Form> (507)
Free base

>  <CAS> (507)
118-00-3

>  <URL> (507)
http://www.selleckchem.com/products/guanosine.html

$$$$
A 205804.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (508)
1120

>  <Formula> (508)
C15H12N2OS2

>  <MolWeight> (508)
300.39858

>  <Cat> (508)
S2885

>  <Name> (508)
A 205804

>  <Synonyms> (508)
N/A

>  <Target> (508)
Integrin

>  <Form> (508)
Free Base

>  <CAS> (508)
251992-66-2

>  <URL> (508)
http://www.selleckchem.com/products/a-205804.html

$$$$
IKK-16.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (509)
1121

>  <Formula> (509)
C28H29N5OS

>  <MolWeight> (509)
483.62776

>  <Cat> (509)
S2882

>  <Name> (509)
IKK-16

>  <Synonyms> (509)
N/A

>  <Target> (509)
IKK

>  <Form> (509)
Free Base

>  <CAS> (509)
873225-46-8

>  <URL> (509)
http://www.selleckchem.com/products/ikk-16.html

$$$$
Indacaterol Maleate.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (510)
1122

>  <Formula> (510)
C28H32N2O7

>  <MolWeight> (510)
508.56288

>  <Cat> (510)
S3083

>  <Name> (510)
Indacaterol Maleate

>  <Synonyms> (510)
N/A

>  <Target> (510)
Adrenergic Receptor

>  <Form> (510)
Maleate

>  <CAS> (510)
753498-25-8

>  <URL> (510)
http://www.selleckchem.com/products/indacaterol-maleate.html

$$$$
Betulinic acid.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (511)
1123

>  <Formula> (511)
C30H48O3

>  <MolWeight> (511)
456.70032

>  <Cat> (511)
S3603

>  <Name> (511)
Betulinic acid

>  <Target> (511)
N/A

>  <Form> (511)
Free Base

>  <CAS> (511)
472-15-1

>  <URL> (511)
http://www.selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (512)
1124

>  <Formula> (512)
C20H24O6

>  <MolWeight> (512)
360.40096

>  <Cat> (512)
S3604

>  <Name> (512)
Triptolide

>  <Synonyms> (512)
N/A

>  <Target> (512)
NF-¦ÊB

>  <Form> (512)
Free Base

>  <CAS> (512)
38748-32-2

>  <URL> (512)
http://www.selleckchem.com/products/triptolide.html

$$$$
Pirfenidone.cdx
csChFnd80/07282111202D

 14 15  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (513)
1126

>  <Formula> (513)
C12H11NO

>  <MolWeight> (513)
185.22184

>  <Cat> (513)
S2907

>  <Name> (513)
Pirfenidone

>  <Synonyms> (513)
N/A

>  <Target> (513)
TGF-beta/Smad

>  <Form> (513)
Free Base

>  <CAS> (513)
53179-13-8

>  <URL> (513)
http://www.selleckchem.com/products/pirfenidone.html

$$$$
Tempol.cdx
csChFnd80/07282111202D

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M  END
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1127

>  <Formula> (514)
C9H18NO2 *

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172.24472

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S2910

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Tempol (4-Hydroxy-TEMPO)

>  <Synonyms> (514)
N/A

>  <Target> (514)
Immunology & Inflammation related

>  <Form> (514)
Free Base

>  <CAS> (514)
2226-96-2

>  <URL> (514)
http://www.selleckchem.com/products/tempol-4-hydroxy-tempo.html

$$$$
BI-D1870.cdx
csChFnd80/07282111202D

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1130

>  <Formula> (515)
C19H23F2N5O2

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391.4150264

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S2843

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BI-D1870

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N/A

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S6 Kinase

>  <Form> (515)
Free Base

>  <CAS> (515)
501437-28-1

>  <URL> (515)
http://www.selleckchem.com/products/bi-d1870.html

$$$$
CCG 50014.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (516)
1136

>  <Formula> (516)
C16H13FN2O2S

>  <MolWeight> (516)
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>  <Cat> (516)
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>  <Name> (516)
CCG 50014

>  <Synonyms> (516)
N/A

>  <Target> (516)
Others

>  <Form> (516)
Free Base

>  <CAS> (516)
883050-24-6

>  <URL> (516)
http://www.selleckchem.com/products/ccg-50014.html

$$$$
Lumiracoxib.cdx
csChFnd80/07282111202D

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COX

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Free Base

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220991-20-8

>  <URL> (517)
http://www.selleckchem.com/products/lumiracoxib-cox-189.html

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JNJ-7777120

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Histamine Receptor

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Free Base

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459168-41-3

>  <URL> (518)
http://www.selleckchem.com/products/jnj-7777120.html

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C18H21N5O3

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HC-030031

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N/A

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Calcium Channel

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Free Base

>  <CAS> (519)
349085-38-7

>  <URL> (519)
http://www.selleckchem.com/products/hc-030031.html

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HIF

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931398-72-0

>  <URL> (520)
http://www.selleckchem.com/products/iox2.html

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>  <URL> (521)
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>  <Mol_ID> (522)
1162

>  <Formula> (522)
C21H17Cl3N4OS

>  <MolWeight> (522)
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Salubrinal

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N/A

>  <Target> (522)
PERK

>  <Form> (522)
Free Base

>  <CAS> (522)
137975-06-5

>  <URL> (522)
http://www.selleckchem.com/products/salubrinal.html

$$$$
icotinib.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (523)
1165

>  <Formula> (523)
C22H21N3O4

>  <MolWeight> (523)
391.41984

>  <Cat> (523)
S2922

>  <Name> (523)
Icotinib

>  <Synonyms> (523)
BPI-2009H 

>  <Target> (523)
EGFR

>  <Form> (523)
Free Base

>  <CAS> (523)
610798-31-7

>  <URL> (523)
http://www.selleckchem.com/products/icotinib.html

$$$$
TAK 715.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (524)
1166

>  <Formula> (524)
C24H21N3OS

>  <MolWeight> (524)
399.50804

>  <Cat> (524)
S2928

>  <Name> (524)
TAK 715

>  <Synonyms> (524)
N/A 

>  <Target> (524)
p38 MAPK

>  <Form> (524)
Free Base

>  <CAS> (524)
303162-79-0

>  <URL> (524)
http://www.selleckchem.com/products/tak-715.html

$$$$
Melatonin.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (525)
1168

>  <Formula> (525)
C13H16N2O2

>  <MolWeight> (525)
232.27834

>  <Cat> (525)
S1204

>  <Name> (525)
Melatonin

>  <Synonyms> (525)
Melatonex

>  <Target> (525)
MT Receptor

>  <Form> (525)
Free Base

>  <CAS> (525)
73-31-4

>  <URL> (525)
http://www.selleckchem.com/products/Melatonin.html

$$$$
PROFENAL (suprofen).cdx
csChFnd80/07282111202D

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>  <Mol_ID> (526)
1174

>  <Formula> (526)
C14H12O3S

>  <MolWeight> (526)
260.30828

>  <Cat> (526)
S1761

>  <Name> (526)
Suprofen (Profenal)

>  <Synonyms> (526)
Profenal, Topalgic, Suprol

>  <Target> (526)
COX

>  <Form> (526)
Free Base

>  <CAS> (526)
40828-46-4

>  <URL> (526)
http://www.selleckchem.com/products/Suprofen(Profenal).html

$$$$
Pranlukast.cdx
csChFnd80/07282111202D

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   15.5315    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7397    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9479    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1562    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3644    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5726    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9975    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9975    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7851    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5726    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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  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
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 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  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 31  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (527)
1175

>  <Formula> (527)
C27H23N5O4

>  <MolWeight> (527)
481.50262

>  <Cat> (527)
S1829

>  <Name> (527)
Pranlukast

>  <Synonyms> (527)
N/A

>  <Target> (527)
Others

>  <Form> (527)
Free Base

>  <CAS> (527)
103177-37-3

>  <URL> (527)
http://www.selleckchem.com/products/pranlukast.html

$$$$
Oxfendazole.cdx
csChFnd80/07282111202D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6331    1.3951    0.0000 S   0  0  3  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
    2.4249    2.0927    0.0000 C   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
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    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
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5175    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9126    4.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102    5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    5.2116    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
  3  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  3  1  0  0  0  0
  2 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  2  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (528)
1176

>  <Formula> (528)
C15H13N3O3S

>  <MolWeight> (528)
315.34702

>  <Cat> (528)
S1830

>  <Name> (528)
Oxfendazole

>  <Synonyms> (528)
N/A

>  <Target> (528)
Antifection

>  <Form> (528)
Free Base

>  <CAS> (528)
53716-50-0

>  <URL> (528)
http://www.selleckchem.com/products/oxfendazole.html

$$$$
Erythromycin ethylsuccinate.cdx
csChFnd80/07282111202D

 60 62  0  0  0  0  0  0  0  0999 V2000
    3.6459   10.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644   11.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   11.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    8.4049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4333    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    8.4049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955   10.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   11.2122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7121   12.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   13.3195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955   14.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   12.6195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664   13.3219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8479   12.6163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355   13.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246   10.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246   13.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664   14.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8742    9.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9743    7.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764   14.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7121    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9288    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    6.3049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7121    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6458    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    3.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292    3.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502    1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203   12.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.0976    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
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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  1  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  2  1  0  0  0  0
 17 18  1  6  0  0  0
  5 19  1  6  0  0  0
  7 20  1  6  0  0  0
  8 21  1  6  0  0  0
 11 22  1  6  0  0  0
 12 23  2  0  0  0  0
 15 24  1  1  0  0  0
 16 25  1  1  0  0  0
  9 26  1  1  0  0  0
  9 27  1  6  0  0  0
 16 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 29 21  1  6  0  0  0
 33 35  1  6  0  0  0
 31 36  1  6  0  0  0
 30 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 46  2  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
 52 47  1  0  0  0  0
 51 19  1  1  0  0  0
 48 53  1  1  0  0  0
 49 54  1  1  0  0  0
 49 55  1  6  0  0  0
 54 56  1  0  0  0  0
 47 57  1  6  0  0  0
 18 58  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
M  END
>  <Mol_ID> (529)
1178

>  <Formula> (529)
C43H75NO16

>  <MolWeight> (529)
862.0527

>  <Cat> (529)
S4060

>  <Name> (529)
Erythromycin Ethylsuccinate

>  <Synonyms> (529)
N/A

>  <Target> (529)
Antifection

>  <Form> (529)
Free Base

>  <CAS> (529)
1264-62-6

>  <URL> (529)
http://www.selleckchem.com/products/erythromycin-ethylsuccinate.html

$$$$
CAVERJECT (alprostadil).cdx
csChFnd80/07282111202D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    0.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    5.5903    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
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  2  1  0  0  0  0
 19 22  2  0  0  0  0
  1  6  1  6  0  0  0
 21 23  1  6  0  0  0
  7 24  1  6  0  0  0
 18 25  2  0  0  0  0
  2  3  1  1  0  0  0
M  END
>  <Mol_ID> (530)
1180

>  <Formula> (530)
C20H34O5

>  <MolWeight> (530)
354.48096

>  <Cat> (530)
S1508

>  <Name> (530)
Alprostadil(Caverject)

>  <Synonyms> (530)
Prostaglandin E1, Edex, Muse, Liprostin

>  <Target> (530)
Immunology & Inflammation related

>  <Form> (530)
Free Base

>  <CAS> (530)
745-65-3

>  <URL> (530)
http://www.selleckchem.com/products/Alprostadil(Caverject).html

$$$$
Roxatidine acetate hydrochloride.cdx
csChFnd80/07282111202D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (531)
1182

>  <Formula> (531)
C19H29ClN2O4

>  <MolWeight> (531)
384.89756

>  <Cat> (531)
S1880

>  <Name> (531)
Roxatidine acetate HCl

>  <Synonyms> (531)
N/A

>  <Target> (531)
Histamine Receptor

>  <Form> (531)
Hydrochloride

>  <CAS> (531)
93793-83-0

>  <URL> (531)
http://www.selleckchem.com/products/roxatidine-acetate-hcl.html

$$$$
Protionamide.cdx
csChFnd80/07282111202D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (532)
1183

>  <Formula> (532)
C9H12N2S

>  <MolWeight> (532)
180.26998

>  <Cat> (532)
S1881

>  <Name> (532)
Protionamide (Prothionamide)

>  <Synonyms> (532)
N/A

>  <Target> (532)
Antifection

>  <Form> (532)
Free Base

>  <CAS> (532)
14222-60-7

>  <URL> (532)
http://www.selleckchem.com/products/protionamide-prothionamide.html

$$$$
MICROSUL (sulfamethizole).cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (533)
1184

>  <Formula> (533)
C9H10N4O2S2

>  <MolWeight> (533)
270.3313

>  <Cat> (533)
S1957

>  <Name> (533)
Sulfamethizole (Proklar)

>  <Synonyms> (533)
Proklar

>  <Target> (533)
Antifection

>  <Form> (533)
Free Base

>  <CAS> (533)
144-82-1

>  <URL> (533)
http://www.selleckchem.com/products/Sulfamethizole(Proklar).html

$$$$
Sulbactam.cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  1  8  2  0  0  0  0
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M  END
>  <Mol_ID> (534)
1186

>  <Formula> (534)
C8H11NO5S

>  <MolWeight> (534)
233.24164

>  <Cat> (534)
S1958

>  <Name> (534)
Sulbactam

>  <Synonyms> (534)
N/A

>  <Target> (534)
Antifection

>  <Form> (534)
Free Base

>  <CAS> (534)
68373-14-8

>  <URL> (534)
http://www.selleckchem.com/products/sulbactam.html

$$$$
Pranoprofen.cdx
csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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  4  7  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (535)
1187

>  <Formula> (535)
C15H13NO3

>  <MolWeight> (535)
255.26862

>  <Cat> (535)
S1960

>  <Name> (535)
Pranoprofen

>  <Synonyms> (535)
N/A

>  <Target> (535)
COX

>  <Form> (535)
Free Base

>  <CAS> (535)
52549-17-4

>  <URL> (535)
http://www.selleckchem.com/products/pranoprofen.html

$$$$
Rimantadine.cdx
csChFnd80/07282111202D

 13 15  0  0  0  0  0  0  0  0999 V2000
    0.9751    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    0.7146    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1875    4.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.9793    5.6122    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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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (536)
1188

>  <Formula> (536)
C12H21N

>  <MolWeight> (536)
179.30184

>  <Cat> (536)
S1964

>  <Name> (536)
Rimantadine (Flumadine)

>  <Synonyms> (536)
N/A

>  <Target> (536)
Antifection

>  <Form> (536)
Free Base

>  <CAS> (536)
13392-28-4

>  <URL> (536)
http://www.selleckchem.com/products/rimantadine-flumadine.html

$$$$
Fenticonazole nitrate.cdx
csChFnd80/07282111202D

 34 36  0  0  0  0  0  0  0  0999 V2000
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    2.4207    7.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    7.7246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.3633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    3.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4660    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.1636    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1636    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  3  1  0  0  0  0
  6 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  6  1  0  0  0  0
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 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
  7 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  7  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (537)
1192

>  <Formula> (537)
C24H21Cl2N3O4S

>  <MolWeight> (537)
518.41224

>  <Cat> (537)
S2031

>  <Name> (537)
Fenticonazole nitrate

>  <Synonyms> (537)
N/A

>  <Target> (537)
Antifection

>  <Form> (537)
Nitrate

>  <CAS> (537)
73151-29-8

>  <URL> (537)
http://www.selleckchem.com/products/fenticonazole-nitrate.html

$$$$
Rebamipide.cdx
csChFnd80/07282111202D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    4.1976    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 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
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 12 20  2  0  0  0  0
  1 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 24 25  2  0  0  0  0
 25  1  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (538)
1193

>  <Formula> (538)
C19H15ClN2O4

>  <MolWeight> (538)
370.7864

>  <Cat> (538)
S2032

>  <Name> (538)
Rebamipide

>  <Synonyms> (538)
N/A

>  <Target> (538)
Others

>  <Form> (538)
Free Base

>  <CAS> (538)
90098-04-7

>  <URL> (538)
http://www.selleckchem.com/products/rebamipide.html

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/07282111202D

 19 19  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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1927    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6242    0.2576    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
  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 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  3 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (539)
1194

>  <Formula> (539)
C14H21Br2ClN2

>  <MolWeight> (539)
412.59094

>  <Cat> (539)
S2060

>  <Name> (539)
Bromhexine HCl

>  <Synonyms> (539)
N/A

>  <Target> (539)
Others

>  <Form> (539)
HCl

>  <CAS> (539)
611-75-6

>  <URL> (539)
http://www.selleckchem.com/products/bromhexine-hydrochloride.html

$$$$
Tiopronin.cdx
csChFnd80/07282111202D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (540)
1196

>  <Formula> (540)
C5H9NO3S

>  <MolWeight> (540)
163.19486

>  <Cat> (540)
S2062

>  <Name> (540)
Tiopronin (Thiola)

>  <Synonyms> (540)
N/A

>  <Target> (540)
ROS

>  <Form> (540)
Free Base

>  <CAS> (540)
19392

>  <URL> (540)
http://www.selleckchem.com/products/tiopronin-thiola.html

$$$$
Balofloxacin.cdx
csChFnd80/07282111202D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.6076    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    1.2082    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3200    4.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
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 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (541)
1197

>  <Formula> (541)
C20H24FN3O4

>  <MolWeight> (541)
389.4206632

>  <Cat> (541)
S2064

>  <Name> (541)
Balofloxacin

>  <Synonyms> (541)
N/A

>  <Target> (541)
Topoisomerase

>  <Form> (541)
Free Base

>  <CAS> (541)
127294-70-6

>  <URL> (541)
http://www.selleckchem.com/products/balofloxacin.html

$$$$
Lafutidine.cdx
csChFnd80/07282111202D

 30 32  0  0  0  0  0  0  0  0999 V2000
   13.0940    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    8.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    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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M  END
>  <Mol_ID> (542)
1198

>  <Formula> (542)
C22H29N3O4S

>  <MolWeight> (542)
431.54836

>  <Cat> (542)
S2065

>  <Name> (542)
Lafutidine

>  <Synonyms> (542)
N/A

>  <Target> (542)
Histamine Receptor

>  <Form> (542)
Free Base

>  <CAS> (542)
118288-08-7

>  <URL> (542)
http://www.selleckchem.com/products/lafutidine.html

$$$$
Mecarbinate.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (543)
1201

>  <Formula> (543)
C13H15NO3

>  <MolWeight> (543)
233.2631

>  <Cat> (543)
S2074

>  <Name> (543)
Mecarbinate

>  <Synonyms> (543)
N/A

>  <Target> (543)
Others

>  <Form> (543)
Free Base

>  <CAS> (543)
15574-49-9

>  <URL> (543)
http://www.selleckchem.com/products/mecarbinate.html

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/07282111202D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
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M  END
>  <Mol_ID> (544)
1202

>  <Formula> (544)
C18H20ClN3O3S

>  <MolWeight> (544)
393.8877

>  <Cat> (544)
S2075

>  <Name> (544)
Rosiglitazone HCl

>  <Synonyms> (544)
N/A

>  <Target> (544)
PPAR

>  <Form> (544)
HCl

>  <CAS> (544)
302543-62-0

>  <URL> (544)
http://www.selleckchem.com/products/rosiglitazone-hydrochloride.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/07282111202D

 83 88  0  0  0  0  0  0  0  0999 V2000
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 56 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 65  1  0  0  0  0
 57 71  1  0  0  0  0
 58 72  1  0  0  0  0
 71 73  2  0  0  0  0
 73 74  1  0  0  0  0
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 75 76  1  0  0  0  0
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 77 71  1  0  0  0  0
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 79 80  2  0  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 82 72  1  0  0  0  0
 80 83  1  0  0  0  0
M  END
>  <Mol_ID> (545)
1203

>  <Formula> (545)
C66H68CaF2N4O10

>  <MolWeight> (545)
1155.3417264

>  <Cat> (545)
S2077

>  <Name> (545)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (545)
N/A

>  <Target> (545)
HMG-CoA Reductase

>  <Form> (545)
Calcium 

>  <CAS> (545)
134523-03-8

>  <URL> (545)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Famotidine.cdx
csChFnd80/07282111202D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.4379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.7379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8506    1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2247    1.0486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9272    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    3.3093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3195    2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1424    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5347    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5730    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  2  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  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
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (546)
1204

>  <Formula> (546)
C8H15N7O2S3

>  <MolWeight> (546)
337.4454

>  <Cat> (546)
S2078

>  <Name> (546)
Famotidine (Pepcid)

>  <Synonyms> (546)
N/A

>  <Target> (546)
Histamine Receptor

>  <Form> (546)
Free Base

>  <CAS> (546)
76824-35-6

>  <URL> (546)
http://www.selleckchem.com/products/famotidine-pepcid.html

$$$$
Adiphenine hydrochloride.cdx
csChFnd80/07282111202D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    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
  2  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  4  1  0  0  0  0
  3 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  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (547)
1207

>  <Formula> (547)
C20H26ClNO2

>  <MolWeight> (547)
347.87894

>  <Cat> (547)
S2082

>  <Name> (547)
Adiphenine HCl

>  <Synonyms> (547)
N/A

>  <Target> (547)
AChR

>  <Form> (547)
HCl

>  <CAS> (547)
50-42-0

>  <URL> (547)
http://www.selleckchem.com/products/adiphenine-hcl.html

$$$$
Gabexate mesylate.cdx
csChFnd80/07282111202D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9161    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    6.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (548)
1213

>  <Formula> (548)
C17H27N3O7S

>  <MolWeight> (548)
417.47718

>  <Cat> (548)
S2101

>  <Name> (548)
Gabexate mesylate

>  <Synonyms> (548)
N/A

>  <Target> (548)
Proteasome

>  <Form> (548)
Mesylate

>  <CAS> (548)
56974-61-9

>  <URL> (548)
http://www.selleckchem.com/products/gabexate-mesylate.html

$$$$
Flunixin meglumine.cdx
csChFnd80/07282111202D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.5000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    9.1933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   10.5933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   11.1057    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 12 21  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
 22 23  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  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
>  <Mol_ID> (549)
1215

>  <Formula> (549)
C21H28F3N3O7

>  <MolWeight> (549)
491.4581296

>  <Cat> (549)
S2108

>  <Name> (549)
Flunixin meglumin

>  <Synonyms> (549)
N/A

>  <Target> (549)
COX

>  <Form> (549)
Meglumin

>  <CAS> (549)
42461-84-7

>  <URL> (549)
http://www.selleckchem.com/products/flunixin-meglumin.html

$$$$
Arbidol hydrochloride.cdx
csChFnd80/07282111202D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7441    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    6.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957    6.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4933    7.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8933    7.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    7.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826    2.9292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3826    1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0826    2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3826    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159    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
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  5  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 14 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
 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
M  END
>  <Mol_ID> (550)
1220

>  <Formula> (550)
C22H26BrClN2O3S

>  <MolWeight> (550)
513.87544

>  <Cat> (550)
S2120

>  <Name> (550)
Arbidol HCl

>  <Synonyms> (550)
N/A

>  <Target> (550)
Antifection

>  <Form> (550)
Hydrochloride

>  <CAS> (550)
131707-23-8

>  <URL> (550)
http://www.selleckchem.com/products/Arbidol-hcl.html

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/07282111202D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    5.8451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    6.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448    3.5837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    7.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9395    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    9.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271    7.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    0.2225    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  5 22  1  1  0  0  0
 14 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  2  0  0  0  0
  7 36  1  0  0  0  0
M  END
>  <Mol_ID> (551)
1222

>  <Formula> (551)
C24H30F2O6

>  <MolWeight> (551)
452.4882064

>  <Cat> (551)
S2470

>  <Name> (551)
Fluocinolone acetonide (Flucort-N)

>  <Synonyms> (551)
Flucort-N

>  <Target> (551)
Glucocorticoid Receptor

>  <Form> (551)
Free Base

>  <CAS> (551)
67-73-2

>  <URL> (551)
http://www.selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
Roxithromycin.cdx
csChFnd80/07282111202D

 58 60  0  0  0  0  0  0  0  0999 V2000
    6.0433   10.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0433    8.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2552    7.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   10.7916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6821    7.9886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8971    8.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8971   10.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6821   10.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    6.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.8916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6821    6.5886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2583   12.1916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6821   12.1916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702   12.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   14.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   14.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   14.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   14.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   14.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   14.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508   12.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634   10.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534   11.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    7.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904   12.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    8.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    5.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1050    7.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3174    8.6904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6269    8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    5.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2494    9.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    4.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5299    7.9904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7423    8.6904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7423   10.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299   10.7904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3174   10.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8897    1.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1022    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1022    3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299   12.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9505    7.9929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691    1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8870   11.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299    6.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1588    8.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9505    6.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4545    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8897    0.2948    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
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  4 12  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 14 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  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
 12 23  1  1  0  0  0
  4 24  1  1  0  0  0
  1 25  1  1  0  0  0
 10 26  1  1  0  0  0
  2 27  1  6  0  0  0
 13 28  1  6  0  0  0
  5 29  1  6  0  0  0
 11 30  1  6  0  0  0
  6 31  1  6  0  0  0
 32 31  1  6  0  0  0
 27 33  1  0  0  0  0
  9 34  2  0  0  0  0
  7 35  1  0  0  0  0
 36 30  1  1  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 32  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 36  1  0  0  0  0
 40 47  1  6  0  0  0
 38 48  1  6  0  0  0
 43 49  1  6  0  0  0
  7 50  1  1  0  0  0
 37 51  1  1  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 45 54  1  0  0  0  0
 45 55  1  1  0  0  0
 55 56  1  0  0  0  0
 44 57  1  1  0  0  0
  1 58  1  0  0  0  0
M  END
>  <Mol_ID> (552)
1225

>  <Formula> (552)
C41H76N2O15

>  <MolWeight> (552)
837.04654

>  <Cat> (552)
S2506

>  <Name> (552)
Roxithromycin (Roxl-150)

>  <Synonyms> (552)
Roxl-150, Roxo, Surlid, Rulide, Biaxsig, Roxar, Roximycin, Roxomycin, Tirabicin, Coroxin

>  <Target> (552)
Antifection

>  <Form> (552)
Free Base

>  <CAS> (552)
80214-83-1

>  <URL> (552)
http://www.selleckchem.com/products/Roxithromycin(Roxl-150).html

$$$$
Tenoxicam.cdx
csChFnd80/07282111202D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
>  <Mol_ID> (553)
1226

>  <Formula> (553)
C13H11N3O4S2

>  <MolWeight> (553)
337.37414

>  <Cat> (553)
S2512

>  <Name> (553)
Tenoxicam(Mobiflex)

>  <Synonyms> (553)
Mobiflex

>  <Target> (553)
COX

>  <Form> (553)
Free Base

>  <CAS> (553)
59804-37-4

>  <URL> (553)
http://www.selleckchem.com/products/Tenoxicam(Mobiflex).html

$$$$
Sulbactam sodium.cdx
csChFnd80/07282111202D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.9865    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.7849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3865    3.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    4.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.2451    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.1728   10.6403    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.3469    5.9551    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  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  2  0  0  0  0
  7 14  1  6  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (554)
1227

>  <Formula> (554)
C8H10NNaO5S

>  <MolWeight> (554)
255.22347

>  <Cat> (554)
S2551

>  <Name> (554)
Sulbactam sodium (Unasyn)

>  <Synonyms> (554)
N/A

>  <Target> (554)
Antifection

>  <Form> (554)
Sodium  salt

>  <CAS> (554)
69388-84-7

>  <URL> (554)
http://www.selleckchem.com/products/sulbactam-sodium-unasyn.html

$$$$
Xylometazoline hydrochloride.cdx
csChFnd80/07282111202D

 19 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
    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    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0927    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    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    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
    6.0538    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    2.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    4.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4929    3.0990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 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 14  2  0  0  0  0
M  END
>  <Mol_ID> (555)
1228

>  <Formula> (555)
C16H25ClN2

>  <MolWeight> (555)
280.8361

>  <Cat> (555)
S2576

>  <Name> (555)
Xylometazoline HCl

>  <Synonyms> (555)
N/A

>  <Target> (555)
Adrenergic Receptor

>  <Form> (555)
HCl

>  <CAS> (555)
1218-35-5

>  <URL> (555)
http://www.selleckchem.com/products/xylometazoline-hcl.html

$$$$
Clevudine.cdx
csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  6  0  0  0
 13 16  1  1  0  0  0
 12 17  1  6  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (556)
1231

>  <Formula> (556)
C10H13FN2O5

>  <MolWeight> (556)
260.2190232

>  <Cat> (556)
S3001

>  <Name> (556)
Clevudine (Levovir)

>  <Synonyms> (556)
N/A

>  <Target> (556)
Others

>  <Form> (556)
Free Base

>  <CAS> (556)
163252-36-6

>  <URL> (556)
http://www.selleckchem.com/products/clevudine-levovir.html

$$$$
Zaltoprofen.cdx
csChFnd80/07282111202D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    0.8452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090    5.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    1.4702    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8537    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6731    2.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8872    3.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0643    2.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (557)
1232

>  <Formula> (557)
C17H14O3S

>  <MolWeight> (557)
298.35626

>  <Cat> (557)
S3008

>  <Name> (557)
Zaltoprofen

>  <Synonyms> (557)
N/A

>  <Target> (557)
COX

>  <Form> (557)
Free Base

>  <CAS> (557)
74711-43-6

>  <URL> (557)
http://www.selleckchem.com/products/zaltoprofen.html

$$$$
amoxicillin.cdx
csChFnd80/07282111202D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.6744    4.1963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6744    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0744    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0744    4.1963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4058    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2287    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4058    4.6289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4412    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4412    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2016    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    5.1828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0744    5.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6844    1.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    5.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    3.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    6.3910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1951    6.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    7.5992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0951    7.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.3910    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  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  1  0  0  0
  4 14  1  6  0  0  0
  2 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (558)
1234

>  <Formula> (558)
C16H19N3O5S

>  <MolWeight> (558)
365.40416

>  <Cat> (558)
S3015

>  <Name> (558)
Amoxicillin (Amoxycillin)

>  <Synonyms> (558)
N/A

>  <Target> (558)
Antifection

>  <Form> (558)
Free Base

>  <CAS> (558)
26787-78-0

>  <URL> (558)
http://www.selleckchem.com/products/amoxicillin-amoxycillin.html

$$$$
aspirin.cdx
csChFnd80/07282111202D

 13 13  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
    1.2167    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    2.8073    0.0000 O   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
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (559)
1235

>  <Formula> (559)
C9H8O4

>  <MolWeight> (559)
180.15742

>  <Cat> (559)
S3017

>  <Name> (559)
Aspirin (Acetylsalicylic acid)

>  <Synonyms> (559)
N/A

>  <Target> (559)
COX

>  <Form> (559)
Free Base

>  <CAS> (559)
50-78-2

>  <URL> (559)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
Niflumic acid.cdx
csChFnd80/07282111202D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.5000    2.4249    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
    1.4000    3.6373    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
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   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 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
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876    4.3373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    2.9373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (560)
1236

>  <Formula> (560)
C13H9F3N2O2

>  <MolWeight> (560)
282.2179696

>  <Cat> (560)
S3018

>  <Name> (560)
Niflumic acid

>  <Synonyms> (560)
N/A

>  <Target> (560)
GABA Receptor

>  <Form> (560)
Free Base

>  <CAS> (560)
4394-00-7

>  <URL> (560)
http://www.selleckchem.com/products/niflumic-acid.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/07282111202D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6577    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 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 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  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
 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
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (561)
1237

>  <Formula> (561)
C25H35N3O6S

>  <MolWeight> (561)
505.6269

>  <Cat> (561)
S1639

>  <Name> (561)
Amprenavir (Agenerase)

>  <Synonyms> (561)
Agenerase

>  <Target> (561)
HIV Protease

>  <Form> (561)
Free Base

>  <CAS> (561)
161814-49-9

>  <URL> (561)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/07282111202D

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.1544    6.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    4.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4859    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3088    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0230    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    5.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5354    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6606    6.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506    7.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882    9.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460    8.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083    7.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7478    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5455    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    2.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    4.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0183    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1627    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1828    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1804    3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928    4.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6052    3.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  1  9  1  1  0  0  0
  2 10  1  1  0  0  0
  3 11  1  1  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  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
 19 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
 19 32  1  6  0  0  0
 19 33  1  1  0  0  0
 27 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  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 38 41  1  0  0  0  0
 34 42  2  0  0  0  0
 34 43  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (562)
1238

>  <Formula> (562)
C29H43N3O8S

>  <MolWeight> (562)
593.73202

>  <Cat> (562)
S1620

>  <Name> (562)
Darunavir Ethanolate (Prezista)

>  <Synonyms> (562)
Prezista, TMC114

>  <Target> (562)
HIV Protease

>  <Form> (562)
Ethanolate

>  <CAS> (562)
635728-49-3

>  <URL> (562)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/07282111202D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707    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
  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
  5 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
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (563)
1239

>  <Formula> (563)
C16H27ClN2O3

>  <MolWeight> (563)
330.85018

>  <Cat> (563)
S1828

>  <Name> (563)
Proparacaine HCl

>  <Synonyms> (563)
N/A

>  <Target> (563)
Sodium Channel

>  <Form> (563)
Hydrochloride

>  <CAS> (563)
1452000

>  <URL> (563)
http://www.selleckchem.com/products/proparacaine-hcl.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/07282111202D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
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 14 15  2  0  0  0  0
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 27 28  2  0  0  0  0
 28  1  1  0  0  0  0
M  END
>  <Mol_ID> (564)
1240

>  <Formula> (564)
C18H14N4O5S

>  <MolWeight> (564)
398.39256

>  <Cat> (564)
S1576

>  <Name> (564)
Sulfasalazine (Azulfidine)

>  <Synonyms> (564)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (564)
COX,NF-¦ÊB

>  <Form> (564)
Free Base

>  <CAS> (564)
599-79-1

>  <URL> (564)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/07282111202D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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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  5  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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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> (565)
1245

>  <Formula> (565)
C16H19BrN2OS

>  <MolWeight> (565)
367.30386

>  <Cat> (565)
S2929

>  <Name> (565)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (565)
N/A

>  <Target> (565)
p53

>  <Form> (565)
HBr

>  <CAS> (565)
63208-82-2

>  <URL> (565)
http://www.selleckchem.com/products/pifithrin-alpha.html

$$$$
Epiandrosterone.cdx
csChFnd80/07282111202D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
  4 22  1  6  0  0  0
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 11 24  1  6  0  0  0
 17 25  2  0  0  0  0
M  END
>  <Mol_ID> (566)
1248

>  <Formula> (566)
C19H30O2

>  <MolWeight> (566)
290.4403

>  <Cat> (566)
S2832

>  <Name> (566)
Epiandrosterone (3¦Â-androsterone)

>  <Synonyms> (566)
N/A

>  <Target> (566)
Estrogen/progestogen Receptor

>  <Form> (566)
Free Base

>  <CAS> (566)
481-29-8

>  <URL> (566)
http://www.selleckchem.com/products/epiandrosterone-3beta-androsterone.html

$$$$
ZAGAM (sparfloxacin).cdx
csChFnd80/07282111202D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 21 12  1  0  0  0  0
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 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (567)
1251

>  <Formula> (567)
C19H22F2N4O3

>  <MolWeight> (567)
392.3997864

>  <Cat> (567)
S1884

>  <Name> (567)
Sparfloxacin

>  <Synonyms> (567)
N/A

>  <Target> (567)
Antifection

>  <Form> (567)
Free Base

>  <CAS> (567)
110871-86-8

>  <URL> (567)
http://www.selleckchem.com/products/sparfloxacin.html

$$$$
Tolnaftate.cdx
csChFnd80/07282111202D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12  5  1  0  0  0  0
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 16 11  1  0  0  0  0
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 21  1  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (568)
1252

>  <Formula> (568)
C19H17NOS

>  <MolWeight> (568)
307.40938

>  <Cat> (568)
S2058

>  <Name> (568)
Tolnaftate

>  <Synonyms> (568)
N/A

>  <Target> (568)
Antifection

>  <Form> (568)
Free Base

>  <CAS> (568)
2398-96-1

>  <URL> (568)
http://www.selleckchem.com/products/tolnaftate.html

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (569)
1253

>  <Formula> (569)
C13H13ClN2O2

>  <MolWeight> (569)
264.70752

>  <Cat> (569)
S2067

>  <Name> (569)
Ozagrel HCl 

>  <Synonyms> (569)
N/A

>  <Target> (569)
P450 (e.g. CYP17)

>  <Form> (569)
HCl 

>  <CAS> (569)
78712-43-3

>  <URL> (569)
http://www.selleckchem.com/products/ozagrel-hydrochloride.html

$$$$
aicar.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (570)
1256

>  <Formula> (570)
C9H14N4O5

>  <MolWeight> (570)
258.23126

>  <Cat> (570)
S1802

>  <Name> (570)
AICAR (Acadesine)

>  <Synonyms> (570)
AICAR, AICA-riboside

>  <Target> (570)
AMPK

>  <Form> (570)
Free Base

>  <CAS> (570)
2627-69-2

>  <URL> (570)
http://www.selleckchem.com/products/Acadesine.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/07282111202D

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>  <Mol_ID> (571)
1257

>  <Formula> (571)
C40H53N7O5S2

>  <MolWeight> (571)
776.02272

>  <Cat> (571)
S2900

>  <Name> (571)
Cobicistat (GS-9350)

>  <Synonyms> (571)
N/A

>  <Target> (571)
P450 (e.g. CYP17)

>  <Form> (571)
Free Base

>  <CAS> (571)
1004316-88-4

>  <URL> (571)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

$$$$
PF-04708671.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (572)
1260

>  <Formula> (572)
C19H21F3N6

>  <MolWeight> (572)
390.4054496

>  <Cat> (572)
S2163

>  <Name> (572)
PF-4708671

>  <Synonyms> (572)
PF-04708671

>  <Target> (572)
S6 Kinase

>  <Form> (572)
Free Base

>  <CAS> (572)
1255517-76-0

>  <URL> (572)
http://www.selleckchem.com/products/pf-4708671.html

$$$$
Ampiroxicam.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (573)
1267

>  <Formula> (573)
C20H21N3O7S

>  <MolWeight> (573)
447.46164

>  <Cat> (573)
S4011

>  <Name> (573)
Ampiroxicam

>  <Synonyms> (573)
N/A

>  <Target> (573)
COX

>  <Form> (573)
Free Base

>  <CAS> (573)
99464-64-9

>  <URL> (573)
http://www.selleckchem.com/products/ampiroxicam.html

$$$$
Allylthiourea.cdx
csChFnd80/07282111202D

  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
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M  END
>  <Mol_ID> (574)
1270

>  <Formula> (574)
C4H8N2S

>  <MolWeight> (574)
116.18472

>  <Cat> (574)
S4017

>  <Name> (574)
Allylthiourea

>  <Synonyms> (574)
N/A

>  <Target> (574)
Others

>  <Form> (574)
Free Base

>  <CAS> (574)
109-57-9

>  <URL> (574)
http://www.selleckchem.com/products/allylthiourea.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/07282111202D

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    7.2536    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6742    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6247    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6247    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    1.9100    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
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  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
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 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
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M  END
>  <Mol_ID> (575)
1273

>  <Formula> (575)
C13H19NO4S

>  <MolWeight> (575)
285.35926

>  <Cat> (575)
S4022

>  <Name> (575)
Probenecid (Benemid) 

>  <Synonyms> (575)
Probalan

>  <Target> (575)
TRPV

>  <Form> (575)
Free Base

>  <CAS> (575)
57-66-9

>  <URL> (575)
http://www.selleckchem.com/products/probenecid-benemid.html

$$$$
procaine hydrochloride.cdx
csChFnd80/07282111202D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5179    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
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  7 10  1  0  0  0  0
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M  END
>  <Mol_ID> (576)
1274

>  <Formula> (576)
C13H21ClN2O2

>  <MolWeight> (576)
272.77104

>  <Cat> (576)
S4023

>  <Name> (576)
Procaine (Novocaine) HCl

>  <Synonyms> (576)
N/A

>  <Target> (576)
Sodium Channel

>  <Form> (576)
HCl

>  <CAS> (576)
18756

>  <URL> (576)
http://www.selleckchem.com/products/procaine-novocaine-hcl.html

$$$$
JNK-IN-8.cdx
csChFnd80/07282111202D

 38 41  0  0  0  0  0  0  0  0999 V2000
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   12.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (577)
1279

>  <Formula> (577)
C29H29N7O2

>  <MolWeight> (577)
507.58626

>  <Cat> (577)
S4901

>  <Name> (577)
JNK-IN-8

>  <Synonyms> (577)
N/A

>  <Target> (577)
Free Base

>  <Form> (577)
Free Base

>  <CAS> (577)
1410880-22-6

>  <URL> (577)
http://www.selleckchem.com/products/jnk-in-8.html

$$$$
methazolamide.cdx
csChFnd80/07282111202D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (578)
1280

>  <Formula> (578)
C5H8N4O3S2

>  <MolWeight> (578)
236.27202

>  <Cat> (578)
S4039

>  <Name> (578)
Methazolamide

>  <Synonyms> (578)
N/A

>  <Target> (578)
Carbonic Anhydrase

>  <Form> (578)
Free Base

>  <CAS> (578)
554-57-4

>  <URL> (578)
http://www.selleckchem.com/products/methazolamide.html

$$$$
QNZ.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (579)
1281

>  <Formula> (579)
C22H20N4O

>  <MolWeight> (579)
356.4204

>  <Cat> (579)
S4902

>  <Name> (579)
QNZ (EVP4593)

>  <Synonyms> (579)
N/A

>  <Target> (579)
NF-¦ÊB

>  <Form> (579)
Free Base

>  <CAS> (579)
545380-34-5

>  <URL> (579)
http://www.selleckchem.com/products/qnz-evp4593.html

$$$$
SC-514.cdx
csChFnd80/07282111202D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (580)
1282

>  <Formula> (580)
C9H8N2OS2

>  <MolWeight> (580)
224.30262

>  <Cat> (580)
S4907

>  <Name> (580)
SC-514 

>  <Synonyms> (580)
N/A

>  <Target> (580)
I¦ÊB/IKK

>  <Form> (580)
Free Base

>  <CAS> (580)
354812-17-2

>  <URL> (580)
http://www.selleckchem.com/products/sc-514.html

$$$$
SN-38.cdx
csChFnd80/07282111202D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (581)
1283

>  <Formula> (581)
C22H20N2O5

>  <MolWeight> (581)
392.4046

>  <Cat> (581)
S4908

>  <Name> (581)
SN-38

>  <Synonyms> (581)
N/A

>  <Target> (581)
Topoisomerase

>  <Form> (581)
Free Base

>  <CAS> (581)
86639-52-3

>  <URL> (581)
http://www.selleckchem.com/products/sn-38.html

$$$$
Nabumetone.cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (582)
1285

>  <Formula> (582)
C15H16O2

>  <MolWeight> (582)
228.28634

>  <Cat> (582)
S4051

>  <Name> (582)
Nabumetone

>  <Synonyms> (582)
Arthaxan, Relafen

>  <Target> (582)
COX

>  <Form> (582)
Free Base

>  <CAS> (582)
42924-53-8

>  <URL> (582)
http://www.selleckchem.com/products/nabumetone.html

$$$$
sertraline hydrochloride.cdx
csChFnd80/07282111202D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (583)
1286

>  <Formula> (583)
C17H18Cl3N

>  <MolWeight> (583)
342.69052

>  <Cat> (583)
S4053

>  <Name> (583)
Sertraline HCl

>  <Synonyms> (583)
N/A

>  <Target> (583)
5-HT Receptor

>  <Form> (583)
HCl

>  <CAS> (583)
79559-97-0

>  <URL> (583)
http://www.selleckchem.com/products/sertraline-hcl.html

$$$$
retapamulin.cdx
csChFnd80/07282111202D

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    7.6423    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451    3.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1119    6.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3561    5.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7397    4.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1927    2.8223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4497    2.2060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7744    2.6590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3908    3.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9378    5.2407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6808    5.8570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8680    2.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1580    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7843    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6220    0.8916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4597    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5548    1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6341    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3771    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7208    3.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7876    4.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6015    6.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2278    7.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1485    8.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1024    6.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  1  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  8 12  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
 14 16  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 17  1  0  0  0  0
 18 15  1  6  0  0  0
 19 25  1  6  0  0  0
 21 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  2  0  0  0  0
 20 34  1  6  0  0  0
 22 35  1  6  0  0  0
 24 36  1  6  0  0  0
 24 37  1  1  0  0  0
 37 38  2  0  0  0  0
 23 39  1  1  0  0  0
M  END
>  <Mol_ID> (584)
1288

>  <Formula> (584)
C30H47NO4S

>  <MolWeight> (584)
517.76348

>  <Cat> (584)
S4056

>  <Name> (584)
Retapamulin

>  <Synonyms> (584)
N/A

>  <Target> (584)
Antifection

>  <Form> (584)
Free Base

>  <CAS> (584)
224452-66-8

>  <URL> (584)
http://www.selleckchem.com/products/retapamulin.html

$$$$
ronidazole.cdx
csChFnd80/07282111202D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4119    6.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    5.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    4.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    5.7959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    6.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    7.3245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    8.7170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2854    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    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
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  1  6  1  0  0  0  0
  2  9  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
 12 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (585)
1289

>  <Formula> (585)
C6H8N4O4

>  <MolWeight> (585)
200.15212

>  <Cat> (585)
S4062

>  <Name> (585)
Ronidazole

>  <Synonyms> (585)
N/A

>  <Target> (585)
Antifection

>  <Form> (585)
Free Base

>  <CAS> (585)
7681-76-7

>  <URL> (585)
http://www.selleckchem.com/products/ronidazole.html

$$$$
Nafcillin sodium monohydrate.cdx
csChFnd80/07282111202D

 32 34  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
    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
    5.8901    3.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    5.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2620    3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8901    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2901    6.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    5.1621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    7.4273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6570    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3813    5.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0542    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    4.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    7.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1175    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4237    9.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8563   10.3814    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 12  1  6  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 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  1  0  0  0
 19 27  1  1  0  0  0
 18 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (586)
1292

>  <Formula> (586)
C21H23N2NaO6S

>  <MolWeight> (586)
454.47189

>  <Cat> (586)
S4042

>  <Name> (586)
Nafcillin Sodium

>  <Synonyms> (586)
N/A

>  <Target> (586)
Antifection

>  <Form> (586)
sodium Salt

>  <CAS> (586)
7177-50-6

>  <URL> (586)
http://www.selleckchem.com/products/nafcillin-sodium.html

$$$$
olsalazine sodium.cdx
csChFnd80/07282111202D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.0951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    3.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    2.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.0627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4854    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9040    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7879    6.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    2.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.1056    4.9583    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
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (587)
1294

>  <Formula> (587)
C14H8N2Na2O6

>  <MolWeight> (587)
346.20266

>  <Cat> (587)
S4041

>  <Name> (587)
Olsalazine Sodium

>  <Synonyms> (587)
N/A

>  <Target> (587)
Antifection

>  <Form> (587)
Disodium Salt

>  <CAS> (587)
6054-98-4

>  <URL> (587)
http://www.selleckchem.com/products/olsalazine-sodium.html

$$$$
Tetrahydrozoline hydrochloride.cdx
csChFnd80/07282111202D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.9656    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    2.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    2.2152    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5579    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.0165    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
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  4  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  2  0  0  0  0
 15  8  2  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (588)
1295

>  <Formula> (588)
C13H17ClN2

>  <MolWeight> (588)
236.74048

>  <Cat> (588)
S4043

>  <Name> (588)
Tetrahydrozoline HCl

>  <Synonyms> (588)
N/A

>  <Target> (588)
Adrenergic Receptor

>  <Form> (588)
hydrochloride

>  <CAS> (588)
522-48-5

>  <URL> (588)
http://www.selleckchem.com/products/tetrahydrozoline-hcl.html

$$$$
Toltrazuril.cdx
csChFnd80/07282111202D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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 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
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 S   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
   13.8492    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    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 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
    0.0000    4.9000    0.0000 O   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
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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
  7  8  2  0  0  0  0
  9  2  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
 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
  5 15  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  2  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 25 29  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (589)
1296

>  <Formula> (589)
C18H14F3N3O4S

>  <MolWeight> (589)
425.3816696

>  <Cat> (589)
S4044

>  <Name> (589)
Toltrazuril

>  <Synonyms> (589)
N/A

>  <Target> (589)
Antifection

>  <Form> (589)
Free Base

>  <CAS> (589)
69004-03-1

>  <URL> (589)
http://www.selleckchem.com/products/toltrazuril.html

$$$$
Vitamin D2.cdx
csChFnd80/07282111202D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8446    8.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8446    7.0170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1726    8.8446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6352    9.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    6.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724    6.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9949    7.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047   10.1763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268    8.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    4.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    7.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9739   10.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   11.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9639    9.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3162    9.8404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6430    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3061    8.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6785   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    2.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9438    7.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6584    9.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897    5.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905    9.8047    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 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  6  0  0  0
  3  7  1  1  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  7  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 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
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  6  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (590)
1300

>  <Formula> (590)
C28H44O

>  <MolWeight> (590)
396.64836

>  <Cat> (590)
S4035

>  <Name> (590)
Vitamin D2 (Ergocalciferol)

>  <Synonyms> (590)
N/A

>  <Target> (590)
DNA/RNA Synthesis

>  <Form> (590)
Free Base

>  <CAS> (590)
50-14-6

>  <URL> (590)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

$$$$
Dicloxacillin sodium.cdx
csChFnd80/07282111202D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4364    5.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    5.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    7.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    7.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    7.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    5.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    5.1287    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    2.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    1.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    2.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562    1.9627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070    4.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    2.4644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5465    1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    3.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345    3.7478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0578    4.2203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3555    5.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9940    5.1404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407    0.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6334    6.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    6.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4509    4.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279    2.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2670    5.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6602    5.0816    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    7.2571    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
  6  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  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 18  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  1  0  0  0
 19 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 22 28  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (591)
1303

>  <Formula> (591)
C19H18Cl2N3NaO6S

>  <MolWeight> (591)
510.32349

>  <Cat> (591)
S4111

>  <Name> (591)
Dicloxacillin Sodium

>  <Synonyms> (591)
Diclocil

>  <Target> (591)
Antifection

>  <Form> (591)
Sodium Salt

>  <CAS> (591)
13412-64-1

>  <URL> (591)
http://www.selleckchem.com/products/dicloxacillin-sodium.html

$$$$
Aminosalicylate sodium.cdx
csChFnd80/07282111202D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2103    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6955    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  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  3  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (592)
1305

>  <Formula> (592)
C7H6NNaO3

>  <MolWeight> (592)
175.11721

>  <Cat> (592)
S4073

>  <Name> (592)
Sodium 4-Aminosalicylate

>  <Synonyms> (592)
N/A

>  <Target> (592)
NF-¦ÊB

>  <Form> (592)
Sodium Salt

>  <CAS> (592)
133-10-8

>  <URL> (592)
http://www.selleckchem.com/products/aminosalicylate-sodium.html

$$$$

csChFnd80/07282111202D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.7018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    7.9305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    9.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    8.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (593)
1306

>  <Formula> (593)
C16H14N2O3S

>  <MolWeight> (593)
314.35896

>  <Cat> (593)
S4049

>  <Name> (593)
Valdecoxib

>  <Synonyms> (593)
SC-65872, YM-974

>  <Target> (593)
COX

>  <Form> (593)
Free Base

>  <CAS> (593)
181695-72-7

>  <URL> (593)
http://www.selleckchem.com/products/valdecoxib.html

$$$$
Carbimazole.cdx
csChFnd80/07282111202D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5661    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    2.5805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    3.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398    2.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    0.1676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1943    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  1  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (594)
1308

>  <Formula> (594)
C7H10N2O2S

>  <MolWeight> (594)
186.2315

>  <Cat> (594)
S4048

>  <Name> (594)
Carbimazole

>  <Synonyms> (594)
N/A

>  <Target> (594)
Others

>  <Form> (594)
Free Base

>  <CAS> (594)
22232-54-8

>  <URL> (594)
http://www.selleckchem.com/products/carbimazole.html

$$$$
Estradiol cypionate.cdx
csChFnd80/07282111202D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8433    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2682    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2682    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0558    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4226    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0341    5.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    5.6000    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
   10.3831    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442    7.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3696    5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    7.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    7.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3121    8.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    9.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1973    8.1320    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  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  2 23  1  0  0  0  0
 18 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (595)
1310

>  <Formula> (595)
C26H36O3

>  <MolWeight> (595)
396.56224

>  <Cat> (595)
S4046

>  <Name> (595)
Estradiol Cypionate

>  <Synonyms> (595)
N/A

>  <Target> (595)
Estrogen/progestogen Receptor

>  <Form> (595)
Free Base

>  <CAS> (595)
313-06-4

>  <URL> (595)
http://www.selleckchem.com/products/estradiol-cypionate.html

$$$$
Griseofulvin.cdx
csChFnd80/07282111202D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1485    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0957    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   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
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    5.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4534    5.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1909    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
  9 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  1  0  0  0
 12 24  2  0  0  0  0
  8  9  1  1  0  0  0
  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (596)
1311

>  <Formula> (596)
C17H17ClO6

>  <MolWeight> (596)
352.76628

>  <Cat> (596)
S4071

>  <Name> (596)
Griseofulvin

>  <Synonyms> (596)
N/A

>  <Target> (596)
Microtubule Associated

>  <Form> (596)
Free Base

>  <CAS> (596)
126-07-8

>  <URL> (596)
http://www.selleckchem.com/products/griseofulvin.html

$$$$
Guanidine HCl.cdx
csChFnd80/07282111202D

  5  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    1.6976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
>  <Mol_ID> (597)
1312

>  <Formula> (597)
CH6ClN3

>  <MolWeight> (597)
95.53144

>  <Cat> (597)
S4070

>  <Name> (597)
Guanidine (Aminoformamidine) HCl

>  <Synonyms> (597)
N/A

>  <Target> (597)
Others

>  <Form> (597)
Hydrochloride

>  <CAS> (597)
18264

>  <URL> (597)
http://www.selleckchem.com/products/guanidine-aminoformamidine-hcl.html

$$$$
Mefenamic acid.cdx
csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    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  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (598)
1313

>  <Formula> (598)
C15H15NO2

>  <MolWeight> (598)
241.2851

>  <Cat> (598)
S4078

>  <Name> (598)
Mefenamic Acid

>  <Synonyms> (598)
N/A

>  <Target> (598)
COX

>  <Form> (598)
Free Base

>  <CAS> (598)
61-68-7

>  <URL> (598)
http://www.selleckchem.com/products/mefenamic-acid.html

$$$$
valganciclovir hydrochloride.cdx
csChFnd80/07282111202D

 26 26  0  0  0  0  0  0  0  0999 V2000
   11.7965    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7965    2.3905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5841    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    3.0905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    2.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    4.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    4.4905    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3717    5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    6.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468    5.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7344    4.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    5.1905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    6.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.8739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.6615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2430    4.6211    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9368    5.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    4.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    3.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    1.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  2  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
 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 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (599)
1317

>  <Formula> (599)
C14H25ClN6O5

>  <MolWeight> (599)
392.8385

>  <Cat> (599)
S4050

>  <Name> (599)
Valganciclovir Hydrochloride

>  <Synonyms> (599)
N/A

>  <Target> (599)
Antifection

>  <Form> (599)
Hydrochloride

>  <CAS> (599)
175865-59-5

>  <URL> (599)
http://www.selleckchem.com/products/valganciclovir-hcl.html

$$$$
tinidazole.cdx
csChFnd80/07282111202D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    2.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    3.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687    4.9361    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1381    5.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    5.9260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7687    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    3.6805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    5.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8743    5.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619    3.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  1  2  0  0  0  0
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  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (600)
1320

>  <Formula> (600)
C8H13N3O4S

>  <MolWeight> (600)
247.27152

>  <Cat> (600)
S4068

>  <Name> (600)
Tinidazole

>  <Synonyms> (600)
N/A

>  <Target> (600)
Antifection

>  <Form> (600)
Free Base

>  <CAS> (600)
19387-91-8

>  <URL> (600)
http://www.selleckchem.com/products/tinidazole.html

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/07282111202D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4330    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.0000    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
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 10 11  1  0  0  0  0
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  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (601)
1321

>  <Formula> (601)
C8H9N2NaO3S

>  <MolWeight> (601)
236.22343

>  <Cat> (601)
S4081

>  <Name> (601)
Sulfacetamide Sodium

>  <Synonyms> (601)
N/A

>  <Target> (601)
Autophagy

>  <Form> (601)
Sodium Salt

>  <CAS> (601)
127-56-0

>  <URL> (601)
http://www.selleckchem.com/products/sulfacetamide-sodium.html

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
  5 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
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (602)
1323

>  <Formula> (602)
C12H11N7

>  <MolWeight> (602)
253.26264

>  <Cat> (602)
S4080

>  <Name> (602)
Triamterene

>  <Synonyms> (602)
N/A

>  <Target> (602)
Sodium Channel

>  <Form> (602)
Free Base

>  <CAS> (602)
396-01-0

>  <URL> (602)
http://www.selleckchem.com/products/triamterene.html

$$$$
Ethambutol Hydrochloride.cdx
csChFnd80/07282111202D

 16 13  0  0  0  0  0  0  0  0999 V2000
    2.4461    2.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6800    2.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    4.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    2.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    2.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7710    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9875    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (603)
1324

>  <Formula> (603)
C10H26Cl2N2O2

>  <MolWeight> (603)
277.23164

>  <Cat> (603)
S4004

>  <Name> (603)
Ethambutol HCl

>  <Synonyms> (603)
N/A

>  <Target> (603)
Antifection

>  <Form> (603)
Dihydrochloride

>  <CAS> (603)
1070-11-7

>  <URL> (603)
http://www.selleckchem.com/products/ethambutol-hcl.html

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/07282111202D

 28 28  0  0  0  0  0  0  0  0999 V2000
    8.9060    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1182    4.9082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3211    4.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1114    6.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5217    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349    7.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5412    6.3023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7534    7.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  2  0  0  0  0
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  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
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 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  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
M  END
>  <Mol_ID> (604)
1327

>  <Formula> (604)
C21H29Cl3N2O2

>  <MolWeight> (604)
447.82616

>  <Cat> (604)
S4026

>  <Name> (604)
Hydroxyzine 2HCl

>  <Synonyms> (604)
N/A

>  <Target> (604)
Histamine Receptor

>  <Form> (604)
dihydrochloride

>  <CAS> (604)
2192-20-3

>  <URL> (604)
http://www.selleckchem.com/products/hydroxyzine-2hcl.html

$$$$
Aclidinium bromide.cdx
csChFnd80/07282111202D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.7630    6.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    5.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9371    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (605)
1328

>  <Formula> (605)
C26H30BrNO4S2

>  <MolWeight> (605)
564.5547

>  <Cat> (605)
S4031

>  <Name> (605)
Aclidinium Bromide

>  <Synonyms> (605)
N/A

>  <Target> (605)
AChR

>  <Form> (605)
quaternary-N bromide salt

>  <CAS> (605)
320345-99-1

>  <URL> (605)
http://www.selleckchem.com/products/aclidinium-bromide.html

$$$$
Histamine dihydrochloride.cdx
csChFnd80/07282111202D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (606)
1330

>  <Formula> (606)
C5H11Cl2N3

>  <MolWeight> (606)
184.06694

>  <Cat> (606)
S4118

>  <Name> (606)
Histamine 2HCl

>  <Synonyms> (606)
N/A

>  <Target> (606)
Histamine Receptor

>  <Form> (606)
Dihydrochloride

>  <CAS> (606)
56-92-8

>  <URL> (606)
https://www.selleckchem.com/products/histamine-2hcl.html

$$$$
Levodropropizine.cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 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
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  1  0  0  0
M  END
>  <Mol_ID> (607)
1331

>  <Formula> (607)
C13H20N2O2

>  <MolWeight> (607)
236.3101

>  <Cat> (607)
S4131

>  <Name> (607)
Levodropropizine

>  <Synonyms> (607)
N/A

>  <Target> (607)
Histamine Receptor

>  <Form> (607)
Free Base

>  <CAS> (607)
99291-25-5

>  <URL> (607)
https://www.selleckchem.com/products/levodropropizine.html

$$$$
Sulconazle Nitrate.cdx
csChFnd80/07282111202D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.2085    9.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    9.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    8.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    7.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5297    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
  7  8  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
 18 23  2  0  0  0  0
 16 17  1  0  0  0  0
 21 24  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (608)
1334

>  <Formula> (608)
C18H16Cl3N3O3S

>  <MolWeight> (608)
460.76194

>  <Cat> (608)
S4120

>  <Name> (608)
Sulconazole Nitrate

>  <Synonyms> (608)
N/A

>  <Target> (608)
Antifection

>  <Form> (608)
Nitrate

>  <CAS> (608)
82382-23-8

>  <URL> (608)
https://www.selleckchem.com/products/sulconazole-nitrate.html

$$$$
Tilmicosin.cdx
csChFnd80/07282111202D

 61 64  0  0  0  0  0  0  0  0999 V2000
    7.6764    4.9545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1398    6.3078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7743    3.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1154    5.1566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5375    6.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0341    7.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    3.8577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4577    3.7177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5120    6.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    7.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    8.5476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2189    2.5432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1377    4.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8888    4.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745    2.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    7.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0577    9.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154    9.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998    1.8044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5175    1.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    3.8966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4254    5.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0800    6.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0410    2.4966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2832    3.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4442    4.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2042    8.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598    1.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032    0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4242    5.9655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8867    7.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2854    8.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1598    7.2878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4198    4.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8610    7.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054   10.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6031    8.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9021    3.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3998    8.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8431    7.3655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1808    7.3655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2598    6.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7564    6.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0362    8.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8431    5.1566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3208    5.1566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1953    5.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2341    8.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6566    3.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7953    3.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  1  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
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 13 21  1  0  0  0  0
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 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
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 30 38  1  0  0  0  0
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 33 41  1  1  0  0  0
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 38 43  1  0  0  0  0
 38 44  1  1  0  0  0
 42 45  2  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  6  0  0  0
 43 45  1  0  0  0  0
 44 48  1  0  0  0  0
 47 49  1  0  0  0  0
 50 49  1  1  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
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 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 53 57  1  6  0  0  0
 54 58  1  0  0  0  0
 55 59  1  1  0  0  0
 55 56  1  0  0  0  0
 56 60  1  6  0  0  0
 57 61  1  0  0  0  0
M  END
>  <Mol_ID> (609)
1335

>  <Formula> (609)
C46H80N2O13

>  <MolWeight> (609)
869.133

>  <Cat> (609)
S4122

>  <Name> (609)
Tilmicosin

>  <Synonyms> (609)
N/A

>  <Target> (609)
Antifection

>  <Form> (609)
Free Base

>  <CAS> (609)
108050-54-0

>  <URL> (609)
https://www.selleckchem.com/products/tilmicosin.html

$$$$
Troxipide.cdx
csChFnd80/07282111202D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8268    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    7.0046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    7.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
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  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
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 13 18  1  0  0  0  0
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 19 21  1  0  0  0  0
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M  END
>  <Mol_ID> (610)
1338

>  <Formula> (610)
C15H22N2O4

>  <MolWeight> (610)
294.34618

>  <Cat> (610)
S4128

>  <Name> (610)
Troxipide

>  <Synonyms> (610)
N/A

>  <Target> (610)
Others

>  <Form> (610)
Free Base

>  <CAS> (610)
30751-05-4

>  <URL> (610)
https://www.selleckchem.com/products/troxipide.html

$$$$
Ampicillin trihydrate.cdx
csChFnd80/07282111202D

 28 27  0  0  0  0  0  0  0  0999 V2000
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    6.0496    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8257    5.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8257    3.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8014    5.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6556    0.8385    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
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  7 15  1  6  0  0  0
 11  9  1  1  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  6  0  0  0
 17 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (611)
1339

>  <Formula> (611)
C16H25N3O7S

>  <MolWeight> (611)
403.4506

>  <Cat> (611)
S4148

>  <Name> (611)
Ampicillin Trihydrate

>  <Synonyms> (611)
N/A

>  <Target> (611)
Antifection

>  <Form> (611)
Free Base

>  <CAS> (611)
7177-48-2 

>  <URL> (611)
http://www.selleckchem.com/products/ampicillin-trihydrate.html

$$$$
Azithromycin dihydrate.cdx
csChFnd80/07282111202D

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   10.8904    6.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.1904   14.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1019    3.6111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.7295    1.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10  5  1  0  0  0  0
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 15  9  1  0  0  0  0
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 30 27  1  6  0  0  0
 34 36  1  1  0  0  0
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 32 39  1  6  0  0  0
 39 40  1  0  0  0  0
 10 41  1  1  0  0  0
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M  END
>  <Mol_ID> (612)
1340

>  <Formula> (612)
C38H76N2O14

>  <MolWeight> (612)
785.01504

>  <Cat> (612)
S4147

>  <Name> (612)
Azithromycin Dihydrate

>  <Synonyms> (612)
N/A

>  <Target> (612)
Antifection

>  <Form> (612)
Free Base

>  <CAS> (612)
117772-70-0

>  <URL> (612)
http://www.selleckchem.com/products/azithromycin-dihydrate.html

$$$$
Cyclizine 2HCl.cdx
csChFnd80/07282111202D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    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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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
M  END
>  <Mol_ID> (613)
1341

>  <Formula> (613)
C18H24Cl2N2

>  <MolWeight> (613)
339.30256

>  <Cat> (613)
S4139

>  <Name> (613)
Cyclizine 2HCl

>  <Synonyms> (613)
N/A

>  <Target> (613)
Histamine Receptor

>  <Form> (613)
Hydrochloride

>  <CAS> (613)
5897-18-7

>  <URL> (613)
http://www.selleckchem.com/products/cyclizine-2hcl.html

$$$$
Dinitolmide.cdx
csChFnd80/07282111202D

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    2.4291    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (614)
1342

>  <Formula> (614)
C8H7N3O5

>  <MolWeight> (614)
225.15828

>  <Cat> (614)
S4141

>  <Name> (614)
Dinitolmide (Zoalene)

>  <Synonyms> (614)
N/A

>  <Target> (614)
Antifection

>  <Form> (614)
Free Base

>  <CAS> (614)
148-01-6

>  <URL> (614)
http://www.selleckchem.com/products/dinitolmide-zoalene.html

$$$$
Amfenac Sodium£¨monohydrate£©.cdx
csChFnd80/07282111202D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    4.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    7.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    5.6051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7434    5.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    5.5989    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  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (615)
1344

>  <Formula> (615)
C15H14NNaO4

>  <MolWeight> (615)
295.26573

>  <Cat> (615)
S4149

>  <Name> (615)
Amfenac Sodium (monohydrate)

>  <Synonyms> (615)
N/A

>  <Target> (615)
COX

>  <Form> (615)
Free Base

>  <CAS> (615)
61618-27-7

>  <URL> (615)
http://www.selleckchem.com/products/amfenac-sodium-monohydrate.html

$$$$
Benzydamine hydrochloride.cdx
csChFnd80/07282111202D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.7301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    7.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    9.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    9.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    8.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909   10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   11.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   10.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    1.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1437    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    5.2864    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
  7 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 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 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
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (616)
1345

>  <Formula> (616)
C19H24ClN3O

>  <MolWeight> (616)
345.86636

>  <Cat> (616)
S4165

>  <Name> (616)
Benzydamine Hydrochloride

>  <Synonyms> (616)
N/A

>  <Target> (616)
Immunology & Inflammation related

>  <Form> (616)
Hydrochloride

>  <CAS> (616)
132-69-4

>  <URL> (616)
http://www.selleckchem.com/products/benzydamine-hcl.html

$$$$
Betamipron.cdx
csChFnd80/07282111202D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4333    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.0902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    4.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804    2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2896    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053    2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5118    4.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (617)
1346

>  <Formula> (617)
C10H11NO3

>  <MolWeight> (617)
193.19924

>  <Cat> (617)
S4191

>  <Name> (617)
Betamipron

>  <Synonyms> (617)
N/A

>  <Target> (617)
Antifection

>  <Form> (617)
Free Base

>  <CAS> (617)
3440-28-6

>  <URL> (617)
http://www.selleckchem.com/products/betamipron.html

$$$$
RIMADYL (carprofen).cdx
csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3927    0.0000 O   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
    2.4207    1.3951    0.0000 C   0  0  3  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
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    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    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    4.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    5.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400    6.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476    6.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6969    5.2699    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
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  4  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 10  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
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (618)
1347

>  <Formula> (618)
C15H12ClNO2

>  <MolWeight> (618)
273.71428

>  <Cat> (618)
S4136

>  <Name> (618)
Carprofen

>  <Synonyms> (618)
N/A

>  <Target> (618)
COX

>  <Form> (618)
Free Base

>  <CAS> (618)
53716-49-7

>  <URL> (618)
http://www.selleckchem.com/products/carprofen.html

$$$$
Cetylpyridinium chloride.cdx
csChFnd80/07282111202D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.4179    2.1744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2349    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    2.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8974    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6848    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    4.1464    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (619)
1348

>  <Formula> (619)
C21H38ClN

>  <MolWeight> (619)
339.98612

>  <Cat> (619)
S4172

>  <Name> (619)
Cetylpyridinium Chloride

>  <Synonyms> (619)
N/A

>  <Target> (619)
Antifection

>  <Form> (619)
Chloride

>  <CAS> (619)
123-03-5

>  <URL> (619)
http://www.selleckchem.com/products/cetylpyridinium-chloride.html

$$$$
Chlorquinaldol.cdx
csChFnd80/07282111202D

 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
    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
    2.4249    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
    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
    7.2746    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 Cl  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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  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> (620)
1350

>  <Formula> (620)
C10H7Cl2NO

>  <MolWeight> (620)
228.07468

>  <Cat> (620)
S4192

>  <Name> (620)
Chlorquinaldol

>  <Synonyms> (620)
N/A

>  <Target> (620)
Antifection

>  <Form> (620)
Free Base

>  <CAS> (620)
72-80-0

>  <URL> (620)
http://www.selleckchem.com/products/chlorquinaldol.html

$$$$
Chlorzoxazone.cdx
csChFnd80/07282111202D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6210    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7803    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (621)
1351

>  <Formula> (621)
C7H4ClNO2

>  <MolWeight> (621)
169.56516

>  <Cat> (621)
S4155

>  <Name> (621)
Chlorzoxazone

>  <Synonyms> (621)
N/A

>  <Target> (621)
P450 (e.g. CYP17)

>  <Form> (621)
Free Base

>  <CAS> (621)
95-25-0

>  <URL> (621)
http://www.selleckchem.com/products/chlorzoxazone.html

$$$$
Cinchophen.cdx
csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    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  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  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  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
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (622)
1353

>  <Formula> (622)
C16H11NO2

>  <MolWeight> (622)
249.26404

>  <Cat> (622)
S4190

>  <Name> (622)
Cinchophen

>  <Synonyms> (622)
N/A

>  <Target> (622)
Others

>  <Form> (622)
Free Base

>  <CAS> (622)
132-60-5

>  <URL> (622)
http://www.selleckchem.com/products/cinchophen.html

$$$$
Climbazole.cdx
csChFnd80/07282111202D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.3106    3.6339    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7099    3.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    4.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5355    2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240    4.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    4.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    4.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    6.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (623)
1354

>  <Formula> (623)
C15H17ClN2O2

>  <MolWeight> (623)
292.76068

>  <Cat> (623)
S4178

>  <Name> (623)
Climbazole

>  <Synonyms> (623)
N/A

>  <Target> (623)
Antifection

>  <Form> (623)
Free Base

>  <CAS> (623)
38083-17-9

>  <URL> (623)
http://www.selleckchem.com/products/climbazole.html

$$$$
Clofazimine.cdx
csChFnd80/07282111202D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6445    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.0181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (624)
1355

>  <Formula> (624)
C27H22Cl2N4

>  <MolWeight> (624)
473.39638

>  <Cat> (624)
S4107

>  <Name> (624)
Clofazimine

>  <Synonyms> (624)
N/A

>  <Target> (624)
Phospholipase (e.g. PLA)

>  <Form> (624)
Free Base

>  <CAS> (624)
2030-63-9

>  <URL> (624)
http://www.selleckchem.com/products/clofazimine.html

$$$$
Clorprenaline HCl.cdx
csChFnd80/07282111202D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898    5.6024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (625)
1356

>  <Formula> (625)
C11H17Cl2NO

>  <MolWeight> (625)
250.16478

>  <Cat> (625)
S4135

>  <Name> (625)
Clorprenaline HCL

>  <Synonyms> (625)
N/A

>  <Target> (625)
Adrenergic Receptor

>  <Form> (625)
Hydrochloride

>  <CAS> (625)
6933-90-0

>  <URL> (625)
http://www.selleckchem.com/products/clorprenaline-hcl.html

$$$$
Coumarin.cdx
csChFnd80/07282111202D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.0000    0.0000 O   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
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  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 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (626)
1359

>  <Formula> (626)
C9H6O2

>  <MolWeight> (626)
146.14274

>  <Cat> (626)
S4170

>  <Name> (626)
Coumarin

>  <Synonyms> (626)
N/A

>  <Target> (626)
PARP

>  <Form> (626)
Free Base

>  <CAS> (626)
91-64-5

>  <URL> (626)
http://www.selleckchem.com/products/coumarin.html

$$$$
Cyromazine.cdx
csChFnd80/07282111202D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.3958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
>  <Mol_ID> (627)
1361

>  <Formula> (627)
C6H10N6

>  <MolWeight> (627)
166.1838

>  <Cat> (627)
S4167

>  <Name> (627)
Cyromazine

>  <Synonyms> (627)
N/A

>  <Target> (627)
Antifection

>  <Form> (627)
Free base

>  <CAS> (627)
66215-27-8

>  <URL> (627)
http://www.selleckchem.com/products/cyromazine.html

$$$$
Dexlansoprazole.cdx
csChFnd80/07282111202D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8323    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    0.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    4.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4649    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    3.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    3.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    2.1000    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   10.8814    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1611    2.2267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0975    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3975    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0285    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1975    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    5.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0975    5.6928    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
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15  8  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 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
M  END
>  <Mol_ID> (628)
1362

>  <Formula> (628)
C16H14F3N3O2S

>  <MolWeight> (628)
369.3614696

>  <Cat> (628)
S4099

>  <Name> (628)
Dexlansoprazole

>  <Synonyms> (628)
N/A

>  <Target> (628)
Proton Pump

>  <Form> (628)
Free Base

>  <CAS> (628)
138530-94-6

>  <URL> (628)
http://www.selleckchem.com/products/dexlansoprazole.html

$$$$
Doxofylline.cdx
csChFnd80/07282111202D

 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
    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 N   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
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    5.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    5.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008    4.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0132    5.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7221    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298    6.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  2  0  0  0  0
  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
>  <Mol_ID> (629)
1363

>  <Formula> (629)
C11H14N4O4

>  <MolWeight> (629)
266.25326

>  <Cat> (629)
S4164

>  <Name> (629)
Doxofylline

>  <Synonyms> (629)
N/A

>  <Target> (629)
PDE

>  <Form> (629)
Free Base

>  <CAS> (629)
69975-86-6

>  <URL> (629)
http://www.selleckchem.com/products/doxofylline.html

$$$$
Dropropizine.cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 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
    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
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  3  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  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
M  END
>  <Mol_ID> (630)
1364

>  <Formula> (630)
C13H20N2O2

>  <MolWeight> (630)
236.3101

>  <Cat> (630)
S4138

>  <Name> (630)
Dropropizine

>  <Synonyms> (630)
N/A

>  <Target> (630)
Others

>  <Form> (630)
Free Base

>  <CAS> (630)
17692-31-8

>  <URL> (630)
http://www.selleckchem.com/products/dropropizine.html

$$$$
Ethamsylate.cdx
csChFnd80/07282111202D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    3.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    3.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    4.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683    3.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    5.8225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (631)
1365

>  <Formula> (631)
C10H17NO5S

>  <MolWeight> (631)
263.31068

>  <Cat> (631)
S4152

>  <Name> (631)
Ethamsylate

>  <Synonyms> (631)
N/A

>  <Target> (631)
Immunology & Inflammation related

>  <Form> (631)
Diethylamine

>  <CAS> (631)
2624-44-4

>  <URL> (631)
http://www.selleckchem.com/products/ethamsylate.html

$$$$
Mezlocillin sodium.cdx
csChFnd80/07282111202D

 38 40  0  0  0  0  0  0  0  0999 V2000
    2.5580    8.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    7.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    6.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173    8.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723    9.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    6.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    9.0725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    5.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505    4.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    5.7786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    7.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   10.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    4.5697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.3498    3.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    3.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548    0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5398    5.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1846    1.1268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5618    1.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7819    2.7941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4148    1.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9934    3.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6715    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9598    1.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2048    2.7941    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.9934    4.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1729    3.1432    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  7 11  2  0  0  0  0
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 14 16  1  6  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 24  1  0  0  0  0
 27 28  2  0  0  0  0
 25 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
 24 23  1  1  0  0  0
 25 32  1  6  0  0  0
 31 33  1  6  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (632)
1367

>  <Formula> (632)
C21H24N5NaO8S2

>  <MolWeight> (632)
561.56373

>  <Cat> (632)
S4179

>  <Name> (632)
Mezlocillin Sodium

>  <Synonyms> (632)
N/A

>  <Target> (632)
Antifection

>  <Form> (632)
Sodium Salt

>  <CAS> (632)
42057-22-7

>  <URL> (632)
http://www.selleckchem.com/products/mezlocillin-sodium.html

$$$$
nifuroxazide.cdx
csChFnd80/07282111202D

 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
    2.4032    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    1.3875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (633)
1368

>  <Formula> (633)
C12H9N3O5

>  <MolWeight> (633)
275.21696

>  <Cat> (633)
S4182

>  <Name> (633)
Nifuroxazide

>  <Synonyms> (633)
N/A

>  <Target> (633)
STAT

>  <Form> (633)
Free Base

>  <CAS> (633)
965-52-6

>  <URL> (633)
http://www.selleckchem.com/products/nifuroxazide.html

$$$$
Penciclovir.cdx
csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2151    7.1586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    5.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    5.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    7.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    7.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    5.3074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7942    6.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    7.5726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    9.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    3.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    3.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9003    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  2  0  0  0  0
  2 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (634)
1369

>  <Formula> (634)
C10H15N5O3

>  <MolWeight> (634)
253.2578

>  <Cat> (634)
S4184

>  <Name> (634)
Penciclovir

>  <Synonyms> (634)
N/A

>  <Target> (634)
Antifection

>  <Form> (634)
Free Base

>  <CAS> (634)
39809-25-1

>  <URL> (634)
http://www.selleckchem.com/products/penciclovir.html

$$$$
Salicylanilide.cdx
csChFnd80/07282111202D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    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
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    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
  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
  9 10  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (635)
1371

>  <Formula> (635)
C13H11NO2

>  <MolWeight> (635)
213.23194

>  <Cat> (635)
S4187

>  <Name> (635)
Salicylanilide

>  <Synonyms> (635)
N/A

>  <Target> (635)
Reverse Transcriptase

>  <Form> (635)
Free Base

>  <CAS> (635)
87-17-2

>  <URL> (635)
http://www.selleckchem.com/products/salicylanilide.html

$$$$
Sasapyrine.cdx
csChFnd80/07282111202D

 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
    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
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  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> (636)
1372

>  <Formula> (636)
C14H10O5

>  <MolWeight> (636)
258.2262

>  <Cat> (636)
S4188

>  <Name> (636)
Sasapyrine

>  <Synonyms> (636)
N/A

>  <Target> (636)
COX

>  <Form> (636)
Free Base

>  <CAS> (636)
552-94-3

>  <URL> (636)
http://www.selleckchem.com/products/sasapyrine.html

$$$$
Sulfaguanidine.cdx
csChFnd80/07282111202D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.4000    4.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896    3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    9.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    7.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  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
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (637)
1373

>  <Formula> (637)
C7H10N4O2S

>  <MolWeight> (637)
214.2449

>  <Cat> (637)
S4175

>  <Name> (637)
Sulfaguanidine

>  <Synonyms> (637)
N/A

>  <Target> (637)
Antifection

>  <Form> (637)
Free Base

>  <CAS> (637)
57-67-0

>  <URL> (637)
http://www.selleckchem.com/products/sulfaguanidine.html

$$$$
Trometamol.cdx
csChFnd80/07282111202D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (638)
1376

>  <Formula> (638)
C4H11NO3

>  <MolWeight> (638)
121.13504

>  <Cat> (638)
S4176

>  <Name> (638)
Trometamol

>  <Synonyms> (638)
N/A

>  <Target> (638)
COX

>  <Form> (638)
Free Base

>  <CAS> (638)
77-86-1

>  <URL> (638)
http://www.selleckchem.com/products/trometamol.html

$$$$
Uracil.cdx
csChFnd80/07282111202D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4267    2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  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
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (639)
1377

>  <Formula> (639)
C4H4N2O2

>  <MolWeight> (639)
112.08676

>  <Cat> (639)
S4177

>  <Name> (639)
Uracil

>  <Synonyms> (639)
N/A

>  <Target> (639)
Others

>  <Form> (639)
Free Base

>  <CAS> (639)
66-22-8

>  <URL> (639)
http://www.selleckchem.com/products/uracil.html

$$$$
Primaquine diphosphate.cdx
csChFnd80/07282111202D

 29 28  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    7.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    9.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1182    6.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    4.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (640)
1378

>  <Formula> (640)
C15H27N3O9P2

>  <MolWeight> (640)
455.337102

>  <Cat> (640)
S4237

>  <Name> (640)
Primaquine Diphosphate

>  <Synonyms> (640)
N/A

>  <Target> (640)
Antifection

>  <Form> (640)
Diphosphate

>  <CAS> (640)
63-45-6

>  <URL> (640)
http://www.selleckchem.com/products/primaquine-diphosphate.html

$$$$
Aminothiazole.cdx
csChFnd80/07282111202D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (641)
1380

>  <Formula> (641)
C3H4N2S

>  <MolWeight> (641)
100.14226

>  <Cat> (641)
S4198

>  <Name> (641)
Aminothiazole

>  <Synonyms> (641)
N/A

>  <Target> (641)
Antifection

>  <Form> (641)
Free Base

>  <CAS> (641)
96-50-4

>  <URL> (641)
http://www.selleckchem.com/products/aminothiazole.html

$$$$
Azaguanine-8.cdx
csChFnd80/07282111202D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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  1 10  1  0  0  0  0
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M  END
>  <Mol_ID> (642)
1381

>  <Formula> (642)
C4H4N6O

>  <MolWeight> (642)
152.11416

>  <Cat> (642)
S4194

>  <Name> (642)
Azaguanine-8

>  <Synonyms> (642)
N/A

>  <Target> (642)
Others

>  <Form> (642)
Free Base

>  <CAS> (642)
134-58-7

>  <URL> (642)
http://www.selleckchem.com/products/azaguanine-8.html

$$$$
Bergapten.cdx
csChFnd80/07282111202D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
M  END
>  <Mol_ID> (643)
1383

>  <Formula> (643)
C12H8O4

>  <MolWeight> (643)
216.18952

>  <Cat> (643)
S4239

>  <Name> (643)
Bergapten

>  <Synonyms> (643)
N/A

>  <Target> (643)
DNA/RNA Synthesis

>  <Form> (643)
Free Base

>  <CAS> (643)
484-20-8

>  <URL> (643)
http://www.selleckchem.com/products/bergapten.html

$$$$
Broxyquinoline.cdx
csChFnd80/07282111202D

 13 14  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
>  <Mol_ID> (644)
1384

>  <Formula> (644)
C9H5Br2NO

>  <MolWeight> (644)
302.9501

>  <Cat> (644)
S4195

>  <Name> (644)
Broxyquinoline

>  <Synonyms> (644)
N/A

>  <Target> (644)
Antifection

>  <Form> (644)
Free Base

>  <CAS> (644)
521-74-4

>  <URL> (644)
http://www.selleckchem.com/products/broxyquinoline.html

$$$$
Cepharanthine.cdx
csChFnd80/07282111202D

 47 54  0  0  0  0  0  0  0  0999 V2000
    6.4205    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0578    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.4784    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2674    9.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 17 12  1  0  0  0  0
  7 18  1  1  0  0  0
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 34 35  2  0  0  0  0
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 38 33  1  0  0  0  0
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 41 19  1  0  0  0  0
 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (645)
1385

>  <Formula> (645)
C37H38N2O6

>  <MolWeight> (645)
606.70742

>  <Cat> (645)
S4238

>  <Name> (645)
Cepharanthine

>  <Synonyms> (645)
N/A

>  <Target> (645)
TNF-alpha

>  <Form> (645)
Free Base

>  <CAS> (645)
481-49-2

>  <URL> (645)
http://www.selleckchem.com/products/cepharanthine.html

$$$$
dirithromycin.cdx
csChFnd80/07282111202D

 60 63  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  1  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 N   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
    3.6289    5.5903    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    0.0024    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
    7.2578    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6826    7.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3200    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5324    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7448    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1697    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1697    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7702    0.1827    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    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075    7.6951    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
   14.0200    6.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6676    5.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830    9.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   10.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  6  9  1  1  0  0  0
  3 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  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
 17 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 18  2  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
 23 27  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
 13  8  1  6  0  0  0
 14 33  1  0  0  0  0
 14 34  1  6  0  0  0
 17 35  1  1  0  0  0
 16 36  1  1  0  0  0
 19 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 38  1  0  0  0  0
 18 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 23  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 23 48  1  1  0  0  0
 23 49  1  0  0  0  0
 27 50  1  0  0  0  0
 50 21  1  0  0  0  0
 50 51  1  6  0  0  0
 20 52  1  6  0  0  0
 25 28  1  6  0  0  0
 21 53  1  6  0  0  0
 40 54  1  6  0  0  0
 41 55  1  1  0  0  0
 42 56  1  1  0  0  0
 42 57  1  0  0  0  0
 56 58  1  0  0  0  0
 38 36  1  1  0  0  0
 27 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
>  <Mol_ID> (646)
1387

>  <Formula> (646)
C42H78N2O14

>  <MolWeight> (646)
835.07372

>  <Cat> (646)
S4213

>  <Name> (646)
Dirithromycin

>  <Synonyms> (646)
N/A

>  <Target> (646)
Antifection

>  <Form> (646)
Free Base

>  <CAS> (646)
62013-04-1

>  <URL> (646)
http://www.selleckchem.com/products/dirithromycin.html

$$$$
domiphen bromide.cdx
csChFnd80/07282111202D

 25 24  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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.7024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7659    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4533    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1907    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5722    3.4537    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 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
M  END
>  <Mol_ID> (647)
1388

>  <Formula> (647)
C22H40BrNO

>  <MolWeight> (647)
414.4631

>  <Cat> (647)
S4186

>  <Name> (647)
Domiphen Bromide

>  <Synonyms> (647)
N/A

>  <Target> (647)
Others

>  <Form> (647)
Free Base

>  <CAS> (647)
538-71-6

>  <URL> (647)
http://www.selleckchem.com/products/domiphen-bromide.html

$$$$
Doxylamine succinate.cdx
csChFnd80/07282111202D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.8384   10.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458    9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   10.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457   11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    8.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4333    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457    6.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    8.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2138    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8553    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2802    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (648)
1389

>  <Formula> (648)
C21H28N2O5

>  <MolWeight> (648)
388.45742

>  <Cat> (648)
S4240

>  <Name> (648)
Doxylamine Succinate

>  <Synonyms> (648)
N/A

>  <Target> (648)
Histamine Receptor

>  <Form> (648)
Succinate

>  <CAS> (648)
562-10-7

>  <URL> (648)
http://www.selleckchem.com/products/doxylamine-succinate.html

$$$$
Ethacridine lactate monohydrate.cdx
csChFnd80/07282111202D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   15.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   13.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   13.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    4.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    5.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7163    4.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    6.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    3.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  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
M  END
>  <Mol_ID> (649)
1390

>  <Formula> (649)
C18H23N3O5

>  <MolWeight> (649)
361.39232

>  <Cat> (649)
S4196

>  <Name> (649)
Ethacridine lactate monohydrate

>  <Synonyms> (649)
N/A

>  <Target> (649)
Antifection

>  <Form> (649)
Lactate

>  <CAS> (649)
6402-23-9

>  <URL> (649)
http://www.selleckchem.com/products/ethacridine-lactate-monohydrate.html

$$$$
Florfenicol.cdx
csChFnd80/07282111202D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    4.2049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  1  0  0  0
  8 18  1  6  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (650)
1391

>  <Formula> (650)
C12H14Cl2FNO4S

>  <MolWeight> (650)
358.2132632

>  <Cat> (650)
S4201

>  <Name> (650)
Florfenicol

>  <Synonyms> (650)
N/A

>  <Target> (650)
Antifection

>  <Form> (650)
Free Base

>  <CAS> (650)
73231-34-2

>  <URL> (650)
http://www.selleckchem.com/products/florfenicol.html

$$$$
Furaltadone HCl.cdx
csChFnd80/07282111202D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.9579    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5670    1.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    2.6328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069    3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846    3.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1237    3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8867    5.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3749    3.2355    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4664    1.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5390    4.0132    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1973    4.1319    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
  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  8  1  0  0  0  0
 10 13  2  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (651)
1392

>  <Formula> (651)
C13H17ClN4O6

>  <MolWeight> (651)
360.75028

>  <Cat> (651)
S4203

>  <Name> (651)
Furaltadone HCl

>  <Synonyms> (651)
N/A

>  <Target> (651)
Antifection

>  <Form> (651)
Hydrochloride

>  <CAS> (651)
3759-92-0

>  <URL> (651)
http://www.selleckchem.com/products/furaltadone-hcl.html

$$$$
Valnemulin HCl.cdx
csChFnd80/07282111202D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.1619    3.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1619    2.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    1.2934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5602    1.2934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    2.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    4.6851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    4.6851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8258    4.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    5.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    5.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189    6.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839    6.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845    5.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    7.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7631    5.3334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2411    6.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    7.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6197    6.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    8.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202    5.8214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8988    6.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7994    4.9935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3768    7.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1780    5.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0786    4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6560    6.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3214    3.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    2.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005    1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    5.6785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1619    4.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    6.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    3.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913    0.6624    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
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  9 12  2  0  0  0  0
  3 13  1  6  0  0  0
  7 14  1  6  0  0  0
  8 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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  1  0  0  0
  4 32  1  1  0  0  0
  5 33  1  1  0  0  0
  5 34  1  0  0  0  0
 33 35  2  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  1  0  0  0
  2 39  1  1  0  0  0
 39 37  1  0  0  0  0
  1 40  1  6  0  0  0
M  END
>  <Mol_ID> (652)
1398

>  <Formula> (652)
C31H53ClN2O5S

>  <MolWeight> (652)
601.28092

>  <Cat> (652)
S4216

>  <Name> (652)
Valnemulin HCl

>  <Synonyms> (652)
N/A

>  <Target> (652)
Antifection

>  <Form> (652)
Hydrochloride

>  <CAS> (652)
133868-46-9

>  <URL> (652)
http://www.selleckchem.com/products/valnemulin-hcl.html

$$$$
cetrimonium bromide.cdx
csChFnd80/07282111202D

 21 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9162    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7659    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.6156    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3031    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2378    0.3529    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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
 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
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (653)
1400

>  <Formula> (653)
C19H42BrN

>  <MolWeight> (653)
364.44748

>  <Cat> (653)
S4242

>  <Name> (653)
Cetrimonium Bromide

>  <Synonyms> (653)
N/A

>  <Target> (653)
Antifection

>  <Form> (653)
Free Base

>  <CAS> (653)
57-09-0

>  <URL> (653)
http://www.selleckchem.com/products/cetrimonium-bromide.html

$$$$
Difluprednate.cdx
csChFnd80/07282111202D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4375    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    3.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8623    4.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2871    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2871    5.5999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0705    6.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    5.5999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6186    3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4415    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9561    6.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9461    7.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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 22 24  2  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (654)
1401

>  <Formula> (654)
C27H34F2O7

>  <MolWeight> (654)
508.5514664

>  <Cat> (654)
S4095

>  <Name> (654)
Difluprednate

>  <Synonyms> (654)
N/A

>  <Target> (654)
Others

>  <Form> (654)
Free Base

>  <CAS> (654)
23674-86-4

>  <URL> (654)
http://www.selleckchem.com/products/difluprednate.html

$$$$
Diminazene aceturate.cdx
csChFnd80/07282111202D

 37 36  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 15 10  1  0  0  0  0
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  2 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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 23 25  2  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (655)
1402

>  <Formula> (655)
C22H29N9O6

>  <MolWeight> (655)
515.52236

>  <Cat> (655)
S4104

>  <Name> (655)
Diminazene Aceturate

>  <Synonyms> (655)
N/A

>  <Target> (655)
Others

>  <Form> (655)
Aceturate

>  <CAS> (655)
908-54-3

>  <URL> (655)
http://www.selleckchem.com/products/diminazene-aceturate.html

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/07282111202D

 20 21  0  0  0  0  0  0  0  0999 V2000
   10.2709    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6709    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3709    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1758    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4782    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4602    1.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9006    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (656)
1406

>  <Formula> (656)
C15H21ClN2O2

>  <MolWeight> (656)
296.79244

>  <Cat> (656)
S4090

>  <Name> (656)
Fenspiride HCl 
Fenspiride HCl

>  <Synonyms> (656)
N/A

>  <Target> (656)
Phospholipase (e.g. PLA)

>  <Form> (656)
Hydrochloride

>  <CAS> (656)
5053-08-7, 5053-06-5(free base)

>  <URL> (656)
http://www.selleckchem.com/products/Fenspiride-hcl.html

$$$$
flumethasone.cdx
csChFnd80/07282111202D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 14 24  1  1  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 17 27  1  6  0  0  0
  7 28  1  6  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 16 31  1  6  0  0  0
 17 19  1  1  0  0  0
M  END
>  <Mol_ID> (657)
1407

>  <Formula> (657)
C22H28F2O5

>  <MolWeight> (657)
410.4515264

>  <Cat> (657)
S4088

>  <Name> (657)
Flumethasone

>  <Synonyms> (657)
N/A

>  <Target> (657)
Glucocorticoid Receptor

>  <Form> (657)
Free Base

>  <CAS> (657)
2135-17-3

>  <URL> (657)
http://www.selleckchem.com/products/flumethasone.html

$$$$
Halcinonide.cdx
csChFnd80/07282111202D

 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
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    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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    8.5505    2.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4369    3.2402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6692    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6320    5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998    6.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8615    7.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232    6.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2008    5.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857    1.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    4.1154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9928    0.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    4.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    5.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    7.6063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8060    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9339    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3390    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2991    4.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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> (658)
1408

>  <Formula> (658)
C24H32ClFO5

>  <MolWeight> (658)
454.9592832

>  <Cat> (658)
S4098

>  <Name> (658)
Halcinonide

>  <Synonyms> (658)
N/A

>  <Target> (658)
Immunology & Inflammation related

>  <Form> (658)
Free Base

>  <CAS> (658)
3093-35-4

>  <URL> (658)
http://www.selleckchem.com/products/halcinonide.html

$$$$
halobetasol propionate .cdx
csChFnd80/07282111202D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.7183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    6.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3798    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    5.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4726    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
 12 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 17 28  1  6  0  0  0
  7 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (659)
1409

>  <Formula> (659)
C25H31ClF2O5

>  <MolWeight> (659)
484.9604464

>  <Cat> (659)
S4089

>  <Name> (659)
Halobetasol Propionate

>  <Synonyms> (659)
N/A

>  <Target> (659)
Phospholipase (e.g. PLA)

>  <Form> (659)
Free Base

>  <CAS> (659)
66852-54-8

>  <URL> (659)
http://www.selleckchem.com/products/halobetasol-propionate.html

$$$$
Vitamin A acetate.cdx
csChFnd80/07282111202D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4549    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2964    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7176    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3524    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5602    2.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7737    1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9816    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (660)
1416

>  <Formula> (660)
C22H32O2

>  <MolWeight> (660)
328.48828

>  <Cat> (660)
S4083

>  <Name> (660)
Vitamin A Acetate

>  <Synonyms> (660)
N/A

>  <Target> (660)
Others

>  <Form> (660)
Free Base

>  <CAS> (660)
127-47-9

>  <URL> (660)
http://www.selleckchem.com/products/vitamin-a-acetate.html

$$$$
Benzethonium chloride.cdx
csChFnd80/07282111202D

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4487    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    2.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5193    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7318    5.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9442    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1566    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691    5.7636    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.5815    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4692    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2690    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    5.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    1.8148    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 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
  5 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
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (661)
1420

>  <Formula> (661)
C27H42ClNO2

>  <MolWeight> (661)
448.08088

>  <Cat> (661)
S4162

>  <Name> (661)
Benzethonium chloride

>  <Synonyms> (661)
N/A

>  <Target> (661)
AChR

>  <Form> (661)
Chloride

>  <CAS> (661)
121-54-0

>  <URL> (661)
http://www.selleckchem.com/products/benzethonium-chloride.html

$$$$
Benzocaine.cdx
csChFnd80/07282111202D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (662)
1421

>  <Formula> (662)
C9H11NO2

>  <MolWeight> (662)
165.18914

>  <Cat> (662)
S4210

>  <Name> (662)
Benzocaine

>  <Synonyms> (662)
N/A

>  <Target> (662)
Sodium Channel

>  <Form> (662)
Free Base

>  <CAS> (662)
34584

>  <URL> (662)
http://www.selleckchem.com/products/benzocaine.html

$$$$
Benzylpenicillin sodium.cdx
csChFnd80/07282111202D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.1553    8.8185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    7.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4321    9.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7934    8.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    7.3147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.3345    8.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7264    9.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2122    6.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7269    5.0221    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2 24  1  1  0  0  0
  3  7  1  0  0  0  0
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  5 10  1  6  0  0  0
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 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 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> (663)
1423

>  <Formula> (663)
C16H17N2NaO4S

>  <MolWeight> (663)
356.37195

>  <Cat> (663)
S4160

>  <Name> (663)
Penicillin G Sodium

>  <Synonyms> (663)
N/A

>  <Target> (663)
Antifection

>  <Form> (663)
Sodium Salt

>  <CAS> (663)
69-57-8

>  <URL> (663)
http://www.selleckchem.com/products/benzylpenicillin-sodium.html

$$$$
S4971 Buparvaquone.cdx
csChFnd80/07282111202D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4229    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6677    3.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9223    1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3189    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0667    2.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8417    0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (664)
1426

>  <Formula> (664)
C21H26O3

>  <MolWeight> (664)
326.42934

>  <Cat> (664)
S4971

>  <Name> (664)
Buparvaquone

>  <Synonyms> (664)
Butalex

>  <Target> (664)
Anti-infection

>  <Form> (664)
free base

>  <CAS> (664)
88426-33-9

>  <URL> (664)
http://selleckchem.com/products/buparvaquone.html

$$$$
Chromocarb.cdx
csChFnd80/07282111202D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 O   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
    7.2662    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (665)
1427

>  <Formula> (665)
C10H6O4

>  <MolWeight> (665)
190.15224

>  <Cat> (665)
S4208

>  <Name> (665)
Chromocarb

>  <Synonyms> (665)
N/A

>  <Target> (665)
Others

>  <Form> (665)
Free Base

>  <CAS> (665)
4940-39-0

>  <URL> (665)
http://www.selleckchem.com/products/chromocarb.html

$$$$
Cysteamine HCl.cdx
csChFnd80/07282111202D

  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> (666)
1429

>  <Formula> (666)
C2H8ClNS

>  <MolWeight> (666)
113.60962

>  <Cat> (666)
S4206

>  <Name> (666)
Cysteamine HCl

>  <Synonyms> (666)
N/A

>  <Target> (666)
Others

>  <Form> (666)
Hydrochloride

>  <CAS> (666)
156-57-0

>  <URL> (666)
http://www.selleckchem.com/products/cysteamine-hcl.html

$$$$
Fluorometholone Acetate.cdx
csChFnd80/07282111202D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.8201    3.7689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9999    3.1455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5753    3.0562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8437    5.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1848    3.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9813    1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    3.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199    5.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038    5.2322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5726    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2044    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  3  7  1  0  0  0  0
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  4 26  1  6  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  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
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 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
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 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
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 21 24  1  0  0  0  0
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  5 27  1  6  0  0  0
  1 28  1  6  0  0  0
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 12 30  1  1  0  0  0
  3 31  1  1  0  0  0
  4 32  1  1  0  0  0
  2 33  1  1  0  0  0
 10 34  1  1  0  0  0
M  END
>  <Mol_ID> (667)
1433

>  <Formula> (667)
C24H31FO5

>  <MolWeight> (667)
418.4983432

>  <Cat> (667)
S4228

>  <Name> (667)
Fluorometholone Acetate

>  <Synonyms> (667)
N/A

>  <Target> (667)
Glucocorticoid Receptor

>  <Form> (667)
Free Base

>  <CAS> (667)
694485

>  <URL> (667)
http://www.selleckchem.com/products/fluorometholone-acetate.html

$$$$
Montelukast sodium.cdx
csChFnd80/07282111202D

 42 45  0  0  0  0  0  0  0  0999 V2000
   12.8842    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    6.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    6.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4594    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3092    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442    4.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.5849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5215    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7340    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0346    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    8.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865   10.5002    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
 14  1  2  0  0  0  0
  2 20  1  0  0  0  0
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 18  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  2  0  0  0  0
  4 16  1  0  0  0  0
  8  4  1  0  0  0  0
 35  4  2  0  0  0  0
 24  5  2  0  0  0  0
  6  7  1  0  0  0  0
 28  8  1  0  0  0  0
 36  8  1  0  0  0  0
 37  8  1  0  0  0  0
  9 18  1  0  0  0  0
 21  9  2  0  0  0  0
 30  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 10  2  0  0  0  0
 27 11  1  0  0  0  0
 12 17  1  0  0  0  0
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 13 19  1  0  0  0  0
 17 13  1  6  0  0  0
 33 13  2  0  0  0  0
 29 14  1  0  0  0  0
 26 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 38 16  2  0  0  0  0
 23 17  1  0  0  0  0
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 22 23  1  0  0  0  0
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 31 26  2  0  0  0  0
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 35 40  1  0  0  0  0
 41 38  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
>  <Mol_ID> (668)
1438

>  <Formula> (668)
C35H35ClNNaO3S

>  <MolWeight> (668)
608.16507

>  <Cat> (668)
S4211

>  <Name> (668)
Montelukast Sodium

>  <Synonyms> (668)
N/A

>  <Target> (668)
LTR

>  <Form> (668)
Sodium Salt

>  <CAS> (668)
151767-02-1

>  <URL> (668)
http://www.selleckchem.com/products/montelukast-sodium.html

$$$$
Nithiamide.cdx
csChFnd80/07282111202D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.4861    2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    1.7395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    3.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    2.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.3967    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6942    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    2.0113    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1381    0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (669)
1439

>  <Formula> (669)
C5H5N3O3S

>  <MolWeight> (669)
187.1765

>  <Cat> (669)
S4232

>  <Name> (669)
Nithiamide

>  <Synonyms> (669)
N/A

>  <Target> (669)
Antifection

>  <Form> (669)
Free Base

>  <CAS> (669)
140-40-9

>  <URL> (669)
http://www.selleckchem.com/products/nithiamide.html

$$$$
Oxaprozin.cdx
csChFnd80/07282111202D

 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
    2.3429    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 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> (670)
1440

>  <Formula> (670)
C18H15NO3

>  <MolWeight> (670)
293.3166

>  <Cat> (670)
S4230

>  <Name> (670)
Oxaprozin

>  <Synonyms> (670)
N/A

>  <Target> (670)
COX

>  <Form> (670)
Free Base

>  <CAS> (670)
21256-18-8

>  <URL> (670)
http://www.selleckchem.com/products/oxaprozin.html

$$$$
Oxybuprocaine HCl.cdx
csChFnd80/07282111202D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.2137    7.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    6.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    8.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    7.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    6.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    8.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632    5.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206    8.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    7.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    4.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631    5.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    4.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7318    4.6582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    5.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    3.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    5.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8147    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3971    1.3235    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  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
  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
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 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
M  END
>  <Mol_ID> (671)
1441

>  <Formula> (671)
C17H29ClN2O3

>  <MolWeight> (671)
344.87676

>  <Cat> (671)
S4229

>  <Name> (671)
Oxybuprocaine HCl

>  <Synonyms> (671)
N/A

>  <Target> (671)
Sodium Channel

>  <Form> (671)
Hydrochloride

>  <CAS> (671)
5987-82-6

>  <URL> (671)
http://www.selleckchem.com/products/oxybuprocaine-hcl.html

$$$$
pheniramine maleate .cdx
csChFnd80/07282111202D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  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
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   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
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    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
    7.2578    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    3.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    4.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3622    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (672)
1442

>  <Formula> (672)
C20H24N2O4

>  <MolWeight> (672)
356.41556

>  <Cat> (672)
S4045

>  <Name> (672)
Pheniramine Maleate

>  <Synonyms> (672)
N/A

>  <Target> (672)
Histamine Receptor

>  <Form> (672)
Maleate

>  <CAS> (672)
132-20-7

>  <URL> (672)
http://www.selleckchem.com/products/pheniramine-maleate.html

$$$$
Piperacillin Sodium.cdx
csChFnd80/07282111202D

 37 39  0  0  0  0  0  0  0  0999 V2000
    8.6817    4.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6817    3.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    4.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0624    5.0161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    2.7366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2498    3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168    5.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8779    3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    2.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    4.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8024    2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8924    4.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8937    0.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3081    0.6754    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6217    5.2795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8289    3.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    6.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    3.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    5.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    8.7727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    7.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6217    9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168   10.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919    8.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   10.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   11.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   11.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289   12.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9270   13.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5122    0.0000    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  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  1  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
  5  8  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
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  2  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  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (673)
1444

>  <Formula> (673)
C23H26N5NaO7S

>  <MolWeight> (673)
539.53661

>  <Cat> (673)
S4222

>  <Name> (673)
Piperacillin Sodium

>  <Synonyms> (673)
N/A

>  <Target> (673)
Antifection

>  <Form> (673)
Sodium Salt

>  <CAS> (673)
59703-84-3

>  <URL> (673)
http://www.selleckchem.com/products/piperacillin-sodium.html

$$$$
Bromfenac sodium.cdx
csChFnd80/07282111202D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0685    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    4.8498    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    6.0623    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.0502    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  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
  3  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 19  2  0  0  0  0
 16 20  1  0  0  0  0
  8 12  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (674)
1448

>  <Formula> (674)
C15H11BrNNaO3

>  <MolWeight> (674)
356.14651

>  <Cat> (674)
S4248

>  <Name> (674)
Bromfenac Sodium

>  <Synonyms> (674)
N/A

>  <Target> (674)
COX

>  <Form> (674)
Sodium Salt

>  <CAS> (674)
91714-93-1

>  <URL> (674)
http://www.selleckchem.com/products/bromfenac-sodium.html

$$$$
Sulfamethoxypyridazine.cdx
csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
    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    2.0999    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
    7.2745    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9745    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    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
    3.6373    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    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
    4.8496    1.4000    0.0000 N   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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    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
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (675)
1451

>  <Formula> (675)
C11H12N4O3S

>  <MolWeight> (675)
280.30298

>  <Cat> (675)
S4250

>  <Name> (675)
Sulfamethoxypyridazine

>  <Synonyms> (675)
N/A

>  <Target> (675)
Antifection

>  <Form> (675)
Free Base

>  <CAS> (675)
80-35-3

>  <URL> (675)
http://www.selleckchem.com/products/sulfamethoxypyridazine.html

$$$$
Epinastine HCl.cdx
csChFnd80/07282111202D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.5193    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.6741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4917    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    5.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    5.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    6.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    7.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    8.1943    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
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  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
  6 18  2  0  0  0  0
  7 15  2  0  0  0  0
  8 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (676)
1454

>  <Formula> (676)
C16H16ClN3

>  <MolWeight> (676)
285.77134

>  <Cat> (676)
S4253

>  <Name> (676)
Epinastine HCl

>  <Synonyms> (676)
N/A

>  <Target> (676)
Histamine Receptor

>  <Form> (676)
Hydrochloride

>  <CAS> (676)
108929-04-0

>  <URL> (676)
http://www.selleckchem.com/products/epinastine-hcl.html

$$$$
Latrepirdine.cdx
csChFnd80/07282111202D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5357    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6748   10.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4768    9.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0441   10.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0379    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4586    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4585    2.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9777   11.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.9738    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  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
 10 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 17  1  0  0  0  0
  1 14  1  0  0  0  0
  6 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (677)
1456

>  <Formula> (677)
C21H27Cl2N3

>  <MolWeight> (677)
392.36518

>  <Cat> (677)
S1245

>  <Name> (677)
Latrepirdine 2HCl

>  <Synonyms> (677)
Dimebolin

>  <Target> (677)
GluR

>  <Form> (677)
Dihydrochloride

>  <CAS> (677)
97657-92-6

>  <URL> (677)
http://www.selleckchem.com/products/Dimebon.html

$$$$
Aloe-emodin.cdx
csChFnd80/07282111202D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    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
    2.4249    2.0951    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
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (678)
1458

>  <Formula> (678)
C15H10O5

>  <MolWeight> (678)
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S2259

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Aloe-emodin

>  <Synonyms> (678)
N/A

>  <Target> (678)
Antifection

>  <Form> (678)
Free Base

>  <CAS> (678)
481-72-1

>  <URL> (678)
http://www.selleckchem.com/products/Aloe-emodin.html

$$$$
OC000459.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (679)
1460

>  <Formula> (679)
C21H17FN2O2

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348.3702832

>  <Cat> (679)
S2822

>  <Name> (679)
OC000459

>  <Synonyms> (679)
N/A

>  <Target> (679)
GPR
GPR

>  <Form> (679)
Free Base

>  <CAS> (679)
851723-84-7, 950688-14-9 (sodium salt)

>  <URL> (679)
http://www.selleckchem.com/products/oc000459.html

$$$$
VX-745.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (680)
1462

>  <Formula> (680)
C19H9Cl2F2N3OS

>  <MolWeight> (680)
436.2620664

>  <Cat> (680)
S1458

>  <Name> (680)
VX-745

>  <Synonyms> (680)
N/A

>  <Target> (680)
p38 MAPK 

>  <Form> (680)
Free Base

>  <CAS> (680)
209410-46-8

>  <URL> (680)
http://www.selleckchem.com/products/VX-745.html

$$$$
untitled.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (681)
1463

>  <Formula> (681)
C13H16N6O4

>  <MolWeight> (681)
320.30394

>  <Cat> (681)
S1117

>  <Name> (681)
Triciribine

>  <Synonyms> (681)
N/A

>  <Target> (681)
Akt

>  <Form> (681)
Free Base

>  <CAS> (681)
35943-35-2

>  <URL> (681)
http://www.selleckchem.com/products/Triciribine.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (682)
1464

>  <Formula> (682)
C23H32Cl3N3O

>  <MolWeight> (682)
472.87868

>  <Cat> (682)
S4255

>  <Name> (682)
Quinacrine 2HCl

>  <Synonyms> (682)
N/A

>  <Target> (682)
Phospholipase (e.g. PLA)

>  <Form> (682)
Dihydrochloride

>  <CAS> (682)
25329

>  <URL> (682)
http://www.selleckchem.com/products/quinacrine-2hcl.html

$$$$
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csChFnd80/07282111202D

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  1  2  2  0  0  0  0
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  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
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 13  8  1  0  0  0  0
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 14 18  1  6  0  0  0
M  END
>  <Mol_ID> (683)
1467

>  <Formula> (683)
C15H13FO2

>  <MolWeight> (683)
244.2609232

>  <Cat> (683)
S1679

>  <Name> (683)
Flurbiprofen

>  <Synonyms> (683)
Urbifen, Ansaid, Flurwood, Froben

>  <Target> (683)
COX

>  <Form> (683)
Free Base

>  <CAS> (683)
51543-39-6

>  <URL> (683)
http://www.selleckchem.com/products/Flurbiprofen(Ansaid).html

$$$$
Chlorpheniramine Maleate.cdx
csChFnd80/07282111202D

 27 27  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 18 13  1  0  0  0  0
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M  END
>  <Mol_ID> (684)
1468

>  <Formula> (684)
C20H23ClN2O4

>  <MolWeight> (684)
390.86062

>  <Cat> (684)
S1816

>  <Name> (684)
Chlorpheniramine Maleate

>  <Synonyms> (684)
Piriton

>  <Target> (684)
Histamine Receptor

>  <Form> (684)
Maleate

>  <CAS> (684)
113-92-8

>  <URL> (684)
http://www.selleckchem.com/products/Chlorpheniramine-maleate.html

$$$$
Emtricitabine.cdx
csChFnd80/07282111202D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9877    5.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  6  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (685)
1469

>  <Formula> (685)
C8H10FN3O3S

>  <MolWeight> (685)
247.2467032

>  <Cat> (685)
S1704

>  <Name> (685)
Emtricitabine

>  <Synonyms> (685)
Atripla

>  <Target> (685)
Reverse Transcriptase

>  <Form> (685)
Free Base

>  <CAS> (685)
143491-57-0

>  <URL> (685)
http://www.selleckchem.com/products/Emtricitabine.html

$$$$
Idoxuridine.cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.6951    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4869    7.4758    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7749    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
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 14 10  1  0  0  0  0
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 10  3  1  1  0  0  0
M  END
>  <Mol_ID> (686)
1470

>  <Formula> (686)
C9H11IN2O5

>  <MolWeight> (686)
354.09851

>  <Cat> (686)
S1883

>  <Name> (686)
Idoxuridin

>  <Synonyms> (686)
N/A

>  <Target> (686)
Antifection

>  <Form> (686)
Free Base

>  <CAS> (686)
54-42-2

>  <URL> (686)
http://www.selleckchem.com/products/idoxuridine.html

$$$$
METI-DERM (prednisolone).cdx
csChFnd80/07282111202D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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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 13 14  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
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 17 24  1  1  0  0  0
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 17 28  1  6  0  0  0
 12 29  1  1  0  0  0
M  END
>  <Mol_ID> (687)
1474

>  <Formula> (687)
C21H28O5

>  <MolWeight> (687)
360.44402

>  <Cat> (687)
S1737

>  <Name> (687)
Prednisolone

>  <Synonyms> (687)
Decaprednil, Predonine

>  <Target> (687)
Glucocorticoid Receptor

>  <Form> (687)
Free Base

>  <CAS> (687)
50-24-8

>  <URL> (687)
http://www.selleckchem.com/products/Prednisolone(Hydroretrocortine).html

$$$$
Rifabutin.cdx
csChFnd80/07282111202D

 61 66  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8413    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9035    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (688)
1475

>  <Formula> (688)
C46H62N4O11

>  <MolWeight> (688)
847.00468

>  <Cat> (688)
S1741

>  <Name> (688)
Rifabutin

>  <Synonyms> (688)
Mycobutin, Ansamycin, LM 427, Ansatipine

>  <Target> (688)
Antifection

>  <Form> (688)
Free Base

>  <CAS> (688)
72559-06-9

>  <URL> (688)
http://www.selleckchem.com/products/Rifabutin(Mycobutin).html

$$$$
Rifapentine.cdx
csChFnd80/07282111202D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (689)
1477

>  <Formula> (689)
C47H64N4O12

>  <MolWeight> (689)
877.03066

>  <Cat> (689)
S1760

>  <Name> (689)
Rifapentine

>  <Synonyms> (689)
Cyclopentylrifampicin

>  <Target> (689)
DNA/RNA Synthesis

>  <Form> (689)
Free Base

>  <CAS> (689)
61379-65-5

>  <URL> (689)
http://www.selleckchem.com/products/Rifapentine(Priftin).html

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/07282111202D

 22 24  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> (690)
1479

>  <Formula> (690)
C15H12O7

>  <MolWeight> (690)
304.25158

>  <Cat> (690)
S2366

>  <Name> (690)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (690)
Dihydroquercetin, Taxifolin-(+)

>  <Target> (690)
VEGFR

>  <Form> (690)
Free Base

>  <CAS> (690)
480-18-2

>  <URL> (690)
http://www.selleckchem.com/products/Taxifolin(Dihydroquercetin).html

$$$$
Terbinafine.cdx
csChFnd80/07282111202D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0938    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3016    5.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0945    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3062    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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  3  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (691)
1480

>  <Formula> (691)
C21H25N

>  <MolWeight> (691)
291.4299

>  <Cat> (691)
S1725

>  <Name> (691)
Terbinafine

>  <Synonyms> (691)
Lamisil, Terbinex, Corbinal, Zabel

>  <Target> (691)
Antifection

>  <Form> (691)
Free Base

>  <CAS> (691)
91161-71-6

>  <URL> (691)
http://www.selleckchem.com/products/Terbinafine(Lamisil).html

$$$$
Diacerein.cdx
csChFnd80/07282111202D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 19  2  0  0  0  0
 10 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (692)
1484

>  <Formula> (692)
C19H12O8

>  <MolWeight> (692)
368.29378

>  <Cat> (692)
S4267

>  <Name> (692)
Diacerein

>  <Synonyms> (692)
N/A

>  <Target> (692)
IL Receptor

>  <Form> (692)
Free Base

>  <CAS> (692)
13739-02-1

>  <URL> (692)
http://www.selleckchem.com/products/diacerein.html

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/07282111202D

 36 38  0  0  0  0  0  0  0  0999 V2000
   10.9195    4.7638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2263    3.3978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6202    3.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1749    4.5529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1238    5.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6341    5.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110    4.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    5.0373    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    6.1025    4.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    4.7562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6939    3.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    4.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547    6.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    3.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    2.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    2.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8639    2.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1648    5.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5171    5.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5071    6.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1447    7.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7924    7.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8795    3.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1347    8.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8326    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6202    1.8674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    6.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  6  0  0  0
  4 26  1  1  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
 31 26  1  0  0  0  0
 27 32  2  0  0  0  0
 29 33  2  0  0  0  0
  3 34  1  1  0  0  0
  3 35  1  6  0  0  0
  8 36  2  0  0  0  0
M  END
>  <Mol_ID> (693)
1486

>  <Formula> (693)
C22H29FN3O9P

>  <MolWeight> (693)
529.4525242

>  <Cat> (693)
S2794

>  <Name> (693)
Sofosbuvir(PSI-7977)

>  <Synonyms> (693)
N/A

>  <Target> (693)
DNA/RNA Synthesis

>  <Form> (693)
Free Base

>  <CAS> (693)
1190307-88-0

>  <URL> (693)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

$$$$
Efaproxiral sodium.cdx
csChFnd80/07282111202D

 26 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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   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
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3468    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3267    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
 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
 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> (694)
1487

>  <Formula> (694)
C20H22NNaO4

>  <MolWeight> (694)
363.38275

>  <Cat> (694)
S4263

>  <Name> (694)
Efaproxiral sodium

>  <Synonyms> (694)
N/A

>  <Target> (694)
Others

>  <Form> (694)
Sodium salt

>  <CAS> (694)
170787-99-2

>  <URL> (694)
http://www.selleckchem.com/products/efaproxiral-sodium.html

$$$$
Flufenamic acid.cdx
csChFnd80/07282111202D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1870    1.5876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (695)
1489

>  <Formula> (695)
C14H10F3NO2

>  <MolWeight> (695)
281.2299096

>  <Cat> (695)
S4268

>  <Name> (695)
Flufenamic acid

>  <Synonyms> (695)
N/A

>  <Target> (695)
COX

>  <Form> (695)
Free Base

>  <CAS> (695)
530-78-9

>  <URL> (695)
http://www.selleckchem.com/products/flufenamic-acid.html

$$$$
Luliconazole.cdx
csChFnd80/07282111202D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6009    4.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134    3.7486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3931    3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4202    6.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699    3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665    3.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5585    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2495    2.1755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0801    4.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7586    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6937    5.8528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789    0.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  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
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  3  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (696)
1490

>  <Formula> (696)
C14H9Cl2N3S2

>  <MolWeight> (696)
354.27736

>  <Cat> (696)
S4258

>  <Name> (696)
Luliconazole

>  <Synonyms> (696)
N/A

>  <Target> (696)
Antifection

>  <Form> (696)
Free Base

>  <CAS> (696)
187164-19-8

>  <URL> (696)
http://www.selleckchem.com/products/luliconazole.html

$$$$
Tamibarotene.cdx
csChFnd80/07282111202D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  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
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
 10 11  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
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (697)
1492

>  <Formula> (697)
C22H25NO3

>  <MolWeight> (697)
351.4388

>  <Cat> (697)
S4260

>  <Name> (697)
Tamibarotene

>  <Synonyms> (697)
N/A

>  <Target> (697)
Retinoid Receptor

>  <Form> (697)
Free Base

>  <CAS> (697)
94497-51-5

>  <URL> (697)
http://www.selleckchem.com/products/tamibarotene.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/07282111202D

 51 55  0  0  0  0  0  0  0  0999 V2000
    6.1097    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1097    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4411    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    3.9253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    4.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6847    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8929    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1054    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1054    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3136    3.4903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5260    2.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7343    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7343    4.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1012    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8929    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  9  1  1  0  0  0
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 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
>  <Mol_ID> (698)
1494

>  <Formula> (698)
C36H53N7O6

>  <MolWeight> (698)
679.84932

>  <Cat> (698)
S1538

>  <Name> (698)
Telaprevir (VX-950)

>  <Synonyms> (698)
LY-570310, MP-424

>  <Target> (698)
HCV Protease

>  <Form> (698)
Free Base

>  <CAS> (698)
402957-28-2

>  <URL> (698)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

$$$$
Doxycycline hyclate.cdx
csChFnd80/07282111202D

 74 76  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (699)
1496

>  <Formula> (699)
C46H58Cl2N4O18

>  <MolWeight> (699)
1025.87472

>  <Cat> (699)
S4163

>  <Name> (699)
Doxycycline hyclate

>  <Synonyms> (699)
N/A

>  <Target> (699)
MMP

>  <Form> (699)
hyclate

>  <CAS> (699)
24390-14-5

>  <URL> (699)
http://www.selleckchem.com/products/doxycycline-hyclate.html

$$$$
LX1606.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (700)
1497

>  <Formula> (700)
C36H35ClF3N7O6

>  <MolWeight> (700)
754.1546096

>  <Cat> (700)
S2173

>  <Name> (700)
LX1606 hippurate

>  <Synonyms> (700)
Telotristat Etiprate

>  <Target> (700)
Hydroxylase

>  <Form> (700)
Hippuric acid

>  <CAS> (700)
11137608-69-5

>  <URL> (700)
http://www.selleckchem.com/products/telotristat-etiprate-lx-1606-hippurate.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/07282111202D

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    3.3233   11.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   15.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   16.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   10.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.4389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8371    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3666    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9460    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7831    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9913    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7831    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3666    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  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  1  0  0  0  0
 18 14  1  0  0  0  0
  9 19  1  1  0  0  0
 20 19  1  0  0  0  0
 20 18  1  0  0  0  0
 14 21  1  6  0  0  0
  8 22  1  1  0  0  0
 13 23  1  6  0  0  0
 23 24  1  0  0  0  0
 12 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 11 29  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 11 33  1  1  0  0  0
 34  1  1  6  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  1  0  0  0  0
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 46 38  1  0  0  0  0
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 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 37 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  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
 53 57  1  0  0  0  0
 57 58  1  0  0  0  0
 43 59  1  0  0  0  0
 55 59  1  1  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  2  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  6  0  0  0
 65 67  1  0  0  0  0
 65 68  2  0  0  0  0
 61 69  1  6  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  2  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  6  0  0  0
 75 77  1  0  0  0  0
 75 78  2  0  0  0  0
 71 79  1  6  0  0  0
M  END
>  <Mol_ID> (701)
1498

>  <Formula> (701)
C53H66N4O20

>  <MolWeight> (701)
1079.10594

>  <Cat> (701)
S4269

>  <Name> (701)
Vinorelbine Tartrate

>  <Synonyms> (701)
N/A

>  <Target> (701)
Microtubule Associated

>  <Form> (701)
Tartrate

>  <CAS> (701)
125317-39-7

>  <URL> (701)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/07282111202D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 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
   12.1244    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    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
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    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   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
   13.3368    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    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
    9.6995    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 I   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    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    5.4124    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  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
 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
 10 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 10  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 14 27  2  0  0  0  0
 14 28  2  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 15  1  0  0  0  0
 17 31  1  1  0  0  0
M  END
>  <Mol_ID> (702)
1504

>  <Formula> (702)
C19H20F3IN2O5S

>  <MolWeight> (702)
572.3371796

>  <Cat> (702)
S1089

>  <Name> (702)
Refametinib (RDEA119, Bay 86-9766)

>  <Synonyms> (702)
BAY 869766

>  <Target> (702)
MEK

>  <Form> (702)
Free Base

>  <CAS> (702)
923032-37-5

>  <URL> (702)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Meclofenoxate HCl.cdx
csChFnd80/07282111202D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 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
    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
   14.9514    1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (703)
1505

>  <Formula> (703)
C12H17Cl2NO3

>  <MolWeight> (703)
294.17428

>  <Cat> (703)
S4280

>  <Name> (703)
Meclofenoxate (Centrophenoxine) HCl

>  <Synonyms> (703)
N/A

>  <Target> (703)
Transferase

>  <Form> (703)
Hydrochloride

>  <CAS> (703)
3685-84-5

>  <URL> (703)
http://www.selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/07282111202D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5000    0.0000 C   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
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    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
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 C   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
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    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.7000    0.0000 H   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
    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
    6.0622   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0462    7.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    8.4633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.4711    7.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    9.8633    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
  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  1  0  0  0
 11 12  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
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 19 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 21 25  1  0  0  0  0
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 26 27  2  0  0  0  0
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 29 30  1  0  0  0  0
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 31 26  1  0  0  0  0
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M  END
>  <Mol_ID> (704)
1507

>  <Formula> (704)
C33H49N3O7S2

>  <MolWeight> (704)
663.88806

>  <Cat> (704)
S4282

>  <Name> (704)
Nelfinavir Mesylate

>  <Synonyms> (704)
N/A

>  <Target> (704)
HIV Protease

>  <Form> (704)
Mesylate

>  <CAS> (704)
159989-65-8

>  <URL> (704)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Demeclocycline hydrochloride.cdx
csChFnd80/07282111202D

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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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 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (705)
1510

>  <Formula> (705)
C21H22Cl2N2O8

>  <MolWeight> (705)
501.31398

>  <Cat> (705)
S4279

>  <Name> (705)
Demeclocycline HCl

>  <Synonyms> (705)
N/A

>  <Target> (705)
Antifection

>  <Form> (705)
Hydrochloride

>  <CAS> (705)
64-73-3

>  <URL> (705)
http://www.selleckchem.com/products/demeclocycline-hci.html

$$$$
Anidulafungin.cdx
csChFnd80/07282111202D

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    7.8510   15.6454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.2763   15.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (706)
1512

>  <Formula> (706)
C58H73N7O17

>  <MolWeight> (706)
1140.23692

>  <Cat> (706)
S4286

>  <Name> (706)
Anidulafungin (LY303366)

>  <Synonyms> (706)
N/A

>  <Target> (706)
Antifection

>  <Form> (706)
Free Base

>  <CAS> (706)
166663-25-8

>  <URL> (706)
http://www.selleckchem.com/products/anidulafungin-ly303366.html

$$$$
Bambuterol HCl.cdx
csChFnd80/07282111202D

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    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  3  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    7.0000    0.0000 N   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
    7.2746    8.4000    0.0000 O   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
   10.9119    4.9000    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
   12.5689    4.5712    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
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (707)
1514

>  <Formula> (707)
C18H30ClN3O5

>  <MolWeight> (707)
403.9009

>  <Cat> (707)
S4277

>  <Name> (707)
Bambuterol HCl

>  <Synonyms> (707)
N/A

>  <Target> (707)
Adrenergic Receptor

>  <Form> (707)
Hydrochloride

>  <CAS> (707)
81732-46-9

>  <URL> (707)
http://www.selleckchem.com/products/bambuterol-hci.html

$$$$
Promethazine hydrochloride.cdx
csChFnd80/07282111202D

 21 22  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.1020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (708)
1515

>  <Formula> (708)
C17H21ClN2S

>  <MolWeight> (708)
320.88004

>  <Cat> (708)
S4293

>  <Name> (708)
Promethazine HCl

>  <Synonyms> (708)
N/A

>  <Target> (708)
Histamine Receptor

>  <Form> (708)
Hydrochloride

>  <CAS> (708)
58-33-3

>  <URL> (708)
http://www.selleckchem.com/products/promethazine-hcl.html

$$$$
Meclofenamate sodium.cdx
csChFnd80/07282111202D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Cl  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    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (709)
1523

>  <Formula> (709)
C14H10Cl2NNaO2

>  <MolWeight> (709)
318.13047

>  <Cat> (709)
S4295

>  <Name> (709)
Meclofenamate sodium

>  <Synonyms> (709)
N/A

>  <Target> (709)
COX

>  <Form> (709)
Sodium Salt

>  <CAS> (709)
6385-02-0

>  <URL> (709)
http://www.selleckchem.com/products/meclofenamate-sodium.html

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/07282111202D

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.3903    5.0511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    6.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    5.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    5.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    7.6378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    9.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    8.9747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   10.4421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    7.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707    6.3798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    8.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809    8.2578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    3.4405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5484    2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    2.6800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0076    1.6548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    3.9653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  7 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
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 28  1  6  0  0  0
M  END
>  <Mol_ID> (710)
1524

>  <Formula> (710)
C17H17ClF6N2O

>  <MolWeight> (710)
414.7730992

>  <Cat> (710)
S4420

>  <Name> (710)
Mefloquine HCl

>  <Synonyms> (710)
N/A

>  <Target> (710)
Antifection

>  <Form> (710)
Hydrochloride

>  <CAS> (710)
51773-92-3

>  <URL> (710)
http://www.selleckchem.com/products/mefloquine-hcl.html

$$$$
Bepotastine besilate.cdx
csChFnd80/07282111202D

 37 39  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.0804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.6804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    6.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   13.2804    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  1 10  1  0  0  0  0
 14 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  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
 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
 14 21  1  0  0  0  0
  4 13  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  2  0  0  0  0
M  END
>  <Mol_ID> (711)
1526

>  <Formula> (711)
C27H31ClN2O6S

>  <MolWeight> (711)
547.06284

>  <Cat> (711)
S3037

>  <Name> (711)
Bepotastine Besilate

>  <Synonyms> (711)
N/A

>  <Target> (711)
Histamine Receptor

>  <Form> (711)
Besilate salt

>  <CAS> (711)
190786-44-8

>  <URL> (711)
http://www.selleckchem.com/products/bepotastine-besilate.html

$$$$
Daptomycin.cdx
csChFnd80/07282111202D

115118  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (712)
1528

>  <Formula> (712)
C72H101N17O26

>  <MolWeight> (712)
1620.67064

>  <Cat> (712)
S1373

>  <Name> (712)
Daptomycin

>  <Synonyms> (712)
LY146032

>  <Target> (712)
Others

>  <Form> (712)
Free Base

>  <CAS> (712)
103060-53-3

>  <URL> (712)
http://www.selleckchem.com/products/Daptomycin.html

$$$$
Doripenem Hydrate.cdx
csChFnd80/07282111202D

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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
  8 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  6 30  1  6  0  0  0
M  END
>  <Mol_ID> (713)
1529

>  <Formula> (713)
C15H26N4O7S2

>  <MolWeight> (713)
438.51954

>  <Cat> (713)
S1374

>  <Name> (713)
Doripenem Hydrate

>  <Synonyms> (713)
S-4661

>  <Target> (713)
Antifection

>  <Form> (713)
Hydrate

>  <CAS> (713)
364622-82-2

>  <URL> (713)
http://www.selleckchem.com/products/Doripenem-Hydrate.html

$$$$
Fesoterodine fumarate.cdx
csChFnd80/07282111202D

 38 38  0  0  0  0  0  0  0  0999 V2000
    7.7020    8.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7020    6.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145    5.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269    6.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269    8.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145    8.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145    4.5623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7020    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5518    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5518    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393    4.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393    5.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6916    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0439    5.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2564    6.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0439    4.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    4.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    3.8623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    3.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6916    7.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4311    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
  7  3  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 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
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 30  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  2  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (714)
1530

>  <Formula> (714)
C30H41NO7

>  <MolWeight> (714)
527.64904

>  <Cat> (714)
S2240

>  <Name> (714)
Fesoterodine Fumarate

>  <Synonyms> (714)
N/A

>  <Target> (714)
AChR

>  <Form> (714)
Fumarate

>  <CAS> (714)
286930-03-8

>  <URL> (714)
http://www.selleckchem.com/products/Fesoterodine-fumarate-Toviaz.html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/07282111202D

 58 61  0  0  0  0  0  0  0  0999 V2000
    2.4165   14.3134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165   12.9134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   12.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.9134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   14.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   15.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   15.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   12.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   10.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.1182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413   10.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   10.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6742   10.1182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8825   10.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907   10.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989   10.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6700    4.5207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4576    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3576    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9576    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9576    5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    5.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    7.1331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    7.8331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9576    9.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    9.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    9.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    7.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660   12.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    8.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    8.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    8.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    1.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.4207    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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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  4  9  1  1  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 29 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 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 12 41  1  6  0  0  0
 15 42  1  6  0  0  0
 14 43  1  6  0  0  0
 19 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 26 47  1  6  0  0  0
 47 48  1  0  0  0  0
 32 49  1  1  0  0  0
 49 50  1  0  0  0  0
 33 51  2  0  0  0  0
 34 52  2  0  0  0  0
 29 53  1  1  0  0  0
 30 54  1  1  0  0  0
 27 55  1  1  0  0  0
 36 56  1  1  0  0  0
 56 41  1  0  0  0  0
 56 57  2  0  0  0  0
 24 58  1  6  0  0  0
M  END
>  <Mol_ID> (715)
1534

>  <Formula> (715)
C44H69NO12

>  <MolWeight> (715)
804.01816

>  <Cat> (715)
S5003

>  <Name> (715)
Tacrolimus (FK506)

>  <Synonyms> (715)
FR900506

>  <Target> (715)
mTOR

>  <Form> (715)
Free Base

>  <CAS> (715)
104987-11-3

>  <URL> (715)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Mupirocin .cdx
csChFnd80/07282111202D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.3070    3.7256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4543    2.3288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7382    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8805    2.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    3.9813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4430    4.5516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2975    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8571    4.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 27  1  1  0  0  0
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 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
  2 31  1  1  0  0  0
 30 32  1  1  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  6  0  0  0
M  END
>  <Mol_ID> (716)
1538

>  <Formula> (716)
C26H44O9

>  <MolWeight> (716)
500.62216

>  <Cat> (716)
S4297

>  <Name> (716)
Mupirocin

>  <Synonyms> (716)
N/A

>  <Target> (716)
DNA/RNA Synthesis

>  <Form> (716)
Free Base

>  <CAS> (716)
12650-69-0

>  <URL> (716)
http://www.selleckchem.com/products/mupirocin.html

$$$$
Nitenpyram.cdx
csChFnd80/07282111202D

 18 18  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 Cl  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 O   0  5  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
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (717)
1539

>  <Formula> (717)
C11H15ClN4O2

>  <MolWeight> (717)
270.7154

>  <Cat> (717)
S4422

>  <Name> (717)
Nitenpyram

>  <Synonyms> (717)
N/A

>  <Target> (717)
AChR

>  <Form> (717)
Free Base

>  <CAS> (717)
150824-47-8

>  <URL> (717)
http://www.selleckchem.com/products/nitenpyram.html

$$$$
Salmeterol xinafoate.cdx
csChFnd80/07282111202D

 44 46  0  0  0  0  0  0  0  0999 V2000
    6.5870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7994    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4367    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4367    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6491    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8616    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6491    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2951    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5076    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7200    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9324    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1449    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3573    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5697    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5697    9.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3573   10.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1449    9.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 28 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 39  1  0  0  0  0
 39 29  1  0  0  0  0
 33 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 33  1  0  0  0  0
M  END
>  <Mol_ID> (718)
1540

>  <Formula> (718)
C36H45NO7

>  <MolWeight> (718)
603.745

>  <Cat> (718)
S4296

>  <Name> (718)
Salmeterol Xinafoate

>  <Synonyms> (718)
N/A

>  <Target> (718)
Adrenergic Receptor

>  <Form> (718)
xinafoate

>  <CAS> (718)
94749-08-3

>  <URL> (718)
http://www.selleckchem.com/products/salmeterol-xinafoate.html

$$$$
Disopyramide Phosphate.cdx
csChFnd80/07282111202D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    7.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.9003    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8496    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5369    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7369    8.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6137    6.2551    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.6137    7.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2137    6.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6137    4.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0137    6.2551    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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 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
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (719)
1544

>  <Formula> (719)
C21H32N3O5P

>  <MolWeight> (719)
437.469641

>  <Cat> (719)
S4143

>  <Name> (719)
Pentoxyverine Citrate

>  <Synonyms> (719)
Carbetapentane Citrate

>  <Target> (719)
AChR

>  <Form> (719)
Citrate

>  <CAS> (719)
23142-01-0

>  <URL> (719)
http://www.selleckchem.com/products/pentoxyverine-carbetapentane-citrate.html

$$$$
Ketorolac.cdx
csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   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
    4.8413    2.0927    0.0000 C   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
    6.1203    1.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    3.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5034    5.1685    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2244    5.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877    4.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7116    7.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13  8  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 13  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (720)
1546

>  <Formula> (720)
C15H13NO3

>  <MolWeight> (720)
255.26862

>  <Cat> (720)
S1646

>  <Name> (720)
Ketorolac

>  <Synonyms> (720)
N/A

>  <Target> (720)
COX

>  <Form> (720)
Free Base

>  <CAS> (720)
74103-07-4

>  <URL> (720)
http://www.selleckchem.com/products/Ketorolac-Tromethamine(Toradol).html

$$$$
Eltrombopag diethanolamine salt.cdx
csChFnd80/07282111202D

 41 42  0  0  0  0  0  0  0  0999 V2000
    9.9779    8.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1904    9.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3986    8.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6068    9.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6238    6.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8362    7.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0444    6.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2526    7.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2696    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4820    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (721)
1550

>  <Formula> (721)
C29H36N6O6

>  <MolWeight> (721)
564.63274

>  <Cat> (721)
S2229

>  <Name> (721)
Eltrombopag olamine

>  <Synonyms> (721)
SB-497115-GR, SB497115

>  <Target> (721)
Thrombin

>  <Form> (721)
diolamine

>  <CAS> (721)
496775-62-3

>  <URL> (721)
http://www.selleckchem.com/products/Eltrombopag-SB-497115-GR.html

$$$$
Eltrombopag (Promacta).cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (722)
1551

>  <Formula> (722)
C25H22N4O4

>  <MolWeight> (722)
442.46658

>  <Cat> (722)
S4502

>  <Name> (722)
Eltrombopag

>  <Synonyms> (722)
N/A

>  <Target> (722)
Thrombin

>  <Form> (722)
Free Base

>  <CAS> (722)
496775-61-2

>  <URL> (722)
http://www.selleckchem.com/products/eltrombopag.html

$$$$
S3027.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (723)
1553

>  <Formula> (723)
C30H30CaO8

>  <MolWeight> (723)
558.6324

>  <Cat> (723)
S3027

>  <Name> (723)
Fenoprofen calcium hydrate

>  <Synonyms> (723)
N/A

>  <Target> (723)
Immunology & Inflammation related

>  <Form> (723)
Calcium dihydrate salt

>  <CAS> (723)
71720-56-4

>  <URL> (723)
http://www.selleckchem.com/products/fenoprofen-calcium-hydrate.html

$$$$
Sertaconazole nitrate.cdx
csChFnd80/07282111202D

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 25 26  1  0  0  0  0
 18 26  2  0  0  0  0
 19 23  2  0  0  0  0
 26 27  1  0  0  0  0
 17 20  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (724)
1555

>  <Formula> (724)
C20H16Cl3N3O4S

>  <MolWeight> (724)
500.78274

>  <Cat> (724)
S3161

>  <Name> (724)
Sertaconazole nitrate

>  <Synonyms> (724)
FI-7045

>  <Target> (724)
Antifection

>  <Form> (724)
Nitrate

>  <CAS> (724)
99592-39-9

>  <URL> (724)
http://www.selleckchem.com/products/sertaconazole-nitrate.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    1.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (725)
1560

>  <Formula> (725)
C5H6N4OS

>  <MolWeight> (725)
170.19234

>  <Cat> (725)
S4504

>  <Name> (725)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (725)
N/A

>  <Target> (725)
DNA/RNA Synthesis

>  <Form> (725)
Monohydrate

>  <CAS> (725)
6112-76-1

>  <URL> (725)
http://www.selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/07282111202D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   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
    3.6289    4.8927    0.0000 H   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
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (726)
1562

>  <Formula> (726)
C21H20ClNO5

>  <MolWeight> (726)
401.8402

>  <Cat> (726)
S1230

>  <Name> (726)
Flavopiridol (Alvocidib)

>  <Synonyms> (726)
NSC 649890 HCl,HMR-1275

>  <Target> (726)
CDK

>  <Form> (726)
Free Base

>  <CAS> (726)
146426-40-6

>  <URL> (726)
http://www.selleckchem.com/products/Flavopiridol.html

$$$$
Chloroxylenol.cdx
csChFnd80/07282111202D

 10 10  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (727)
1568

>  <Formula> (727)
C8H9ClO

>  <MolWeight> (727)
156.60946

>  <Cat> (727)
S4518

>  <Name> (727)
Chloroxylenol

>  <Synonyms> (727)
N/A

>  <Target> (727)
Antifection

>  <Form> (727)
Free Base

>  <CAS> (727)
88-04-0

>  <URL> (727)
http://www.selleckchem.com/products/chloroxylenol.html

$$$$
Cefotaxime sodium.cdx
csChFnd80/07282111202D

 32 33  0  0  0  0  0  0  0  0999 V2000
    9.7458    4.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458    5.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9570    3.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    5.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9620    6.3353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1824    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9570    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    3.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    6.6228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1849    5.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3948    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1657    1.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408    1.4234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9921    6.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3948    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021    7.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297    4.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    6.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645    8.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8168    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349    7.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    5.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    8.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    7.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    5.7022    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   10.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3834    6.9851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2159    1.2189    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  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  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 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 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (728)
1569

>  <Formula> (728)
C16H16N5NaO7S2

>  <MolWeight> (728)
477.44731

>  <Cat> (728)
S4517

>  <Name> (728)
Cefotaxime sodium

>  <Synonyms> (728)
N/A

>  <Target> (728)
Antifection

>  <Form> (728)
Sodium Salt

>  <CAS> (728)
64485-93-4

>  <URL> (728)
http://www.selleckchem.com/products/cefotaxime-sodium.html

$$$$
6-Benzylaminopurine.cdx
csChFnd80/07282111202D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
>  <Mol_ID> (729)
1570

>  <Formula> (729)
C12H11N5

>  <MolWeight> (729)
225.24924

>  <Cat> (729)
S4511

>  <Name> (729)
6-Benzylaminopurine

>  <Synonyms> (729)
N/A

>  <Target> (729)
Others

>  <Form> (729)
Free Base

>  <CAS> (729)
1214-39-7

>  <URL> (729)
http://www.selleckchem.com/products/6-benzylaminopurine.html

$$$$
Fenofibric acid.cdx
csChFnd80/07282111202D

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.8828    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    1.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6741    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    3.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6078    3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2569    2.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    5.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (730)
1572

>  <Formula> (730)
C17H15ClO4

>  <MolWeight> (730)
318.7516

>  <Cat> (730)
S4527

>  <Name> (730)
Fenofibric acid

>  <Synonyms> (730)
NSC 281318, Trilipix, FNF acid

>  <Form> (730)
Free Base

>  <CAS> (730)
42017-89-0

>  <URL> (730)
http://www.selleckchem.com/products/fenofibric-acid.html

$$$$
Fenbufen.cdx
csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   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    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (731)
1573

>  <Formula> (731)
C16H14O3

>  <MolWeight> (731)
254.28056

>  <Cat> (731)
S4526

>  <Name> (731)
Fenbufen

>  <Synonyms> (731)
Lederfen, CL-82204

>  <Target> (731)
COX

>  <Form> (731)
Free Base

>  <CAS> (731)
36330-85-5

>  <URL> (731)
http://www.selleckchem.com/products/fenbufen.html

$$$$
Pentamidine isethionate.cdx
csChFnd80/07282111202D

 39 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    9.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    9.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    6.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    9.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    5.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4201    7.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977    1.2856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9143    1.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977    2.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9830    0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4121    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6245    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    1.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9245    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3245    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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  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  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  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
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
M  END
>  <Mol_ID> (732)
1576

>  <Formula> (732)
C23H36N4O10S2

>  <MolWeight> (732)
592.68274

>  <Cat> (732)
S4007

>  <Name> (732)
Pentamidine isethionate

>  <Synonyms> (732)
N/A

>  <Target> (732)
Others

>  <Form> (732)
Free Base

>  <CAS> (732)
140-64-7

>  <URL> (732)
http://www.selleckchem.com/products/pentamidine-isethionate.html

$$$$
Esomeprazole sodium.cdx
csChFnd80/07282111202D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.4595    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    9.0884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    2.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2860    6.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6860    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6836    3.6677    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
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (733)
1577

>  <Formula> (733)
C17H18N3NaO3S

>  <MolWeight> (733)
367.39789

>  <Cat> (733)
S2233

>  <Name> (733)
Esomeprazole sodium

>  <Synonyms> (733)
N/A

>  <Target> (733)
ATPase

>  <Form> (733)
Sodium salt

>  <CAS> (733)
161796-78-7

>  <URL> (733)
http://www.selleckchem.com/products/esomeprazole-sodium.html

$$$$
NEXIUM (esomeprazole magnesium).cdx
csChFnd80/07282111202D

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    6.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8016    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
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    9.9818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    4.6735    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.6818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    6.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    5.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    8.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    8.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    5.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    9.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9166    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    7.4412    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   12.5001    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    6.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3538    9.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    7.5694    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.2844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868   12.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868   12.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731    6.2454    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  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
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 25 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (734)
1578

>  <Formula> (734)
C34H36MgN6O6S2

>  <MolWeight> (734)
713.12124

>  <Cat> (734)
S1743

>  <Name> (734)
NEXIUM (esomeprazole magnesium)

>  <Synonyms> (734)
N/A

>  <Target> (734)
Proton Pump

>  <Form> (734)
Magnesium salt

>  <CAS> (734)
161973-10-0

>  <URL> (734)
http://www.selleckchem.com/products/nexium-esomeprazole-magnesium.html

$$$$
i-Inositol.cdx
csChFnd80/07282111202D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  6  8  1  1  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
  4 12  1  6  0  0  0
M  END
>  <Mol_ID> (735)
1579

>  <Formula> (735)
C6H12O6

>  <MolWeight> (735)
180.15588

>  <Cat> (735)
S4530

>  <Name> (735)
i-Inositol

>  <Synonyms> (735)
myo-inositol

>  <Target> (735)
Others

>  <Form> (735)
Free Base

>  <CAS> (735)
87-89-8

>  <URL> (735)
http://www.selleckchem.com/products/i-inositol.html

$$$$
Furazolidone.cdx
csChFnd80/07282111202D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.9282    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    2.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    4.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1836    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    3.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    4.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    2.9338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2473    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528    1.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536    4.0081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0317    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (736)
1580

>  <Formula> (736)
C8H7N3O5

>  <MolWeight> (736)
225.15828

>  <Cat> (736)
S4528

>  <Name> (736)
Furazolidone

>  <Synonyms> (736)
N/A

>  <Target> (736)
Antifection

>  <Form> (736)
Free Base

>  <CAS> (736)
67-45-8

>  <URL> (736)
http://www.selleckchem.com/products/furazolidone.html

$$$$
4-Aminoantipyrine.cdx
csChFnd80/07282111202D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4537    4.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    5.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    5.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    6.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    7.5039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    7.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    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  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
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (737)
1582

>  <Formula> (737)
C11H13N3O

>  <MolWeight> (737)
203.24042

>  <Cat> (737)
S4509

>  <Name> (737)
4-Aminoantipyrine

>  <Synonyms> (737)
Ampyrone, NSC 60242, Metapirazone, Solnapyrin-A, Solvapyrin-A, Minoazophene, Aminoazophene, Aminoanti

>  <Target> (737)
Orhers

>  <Form> (737)
Free Base

>  <CAS> (737)
30505

>  <URL> (737)
http://www.selleckchem.com/products/4-aminoantipyrine.html

$$$$
Ethylparaben.cdx
csChFnd80/07282111202D

 12 12  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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (738)
1583

>  <Formula> (738)
C9H10O3

>  <MolWeight> (738)
166.1739

>  <Cat> (738)
S4525

>  <Name> (738)
Ethylparaben

>  <Synonyms> (738)
Ethyl parahydroxybenzoate, Ethyl 4-hydroxybenzoate

>  <Target> (738)
Antifection

>  <Form> (738)
Free Base

>  <CAS> (738)
120-47-8

>  <URL> (738)
http://www.selleckchem.com/products/ethylparaben.html

$$$$
Nitrofurantoin.cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6116    2.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    3.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    0.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    4.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    6.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674    5.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5738    6.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6590    5.4267    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5015    6.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2217    4.1448    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  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 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (739)
1585

>  <Formula> (739)
C8H6N4O5

>  <MolWeight> (739)
238.15704

>  <Cat> (739)
S4536

>  <Name> (739)
Nitrofurantoin

>  <Synonyms> (739)
Macrodantin, Furadantine, Furadonine

>  <Target> (739)
Antifection

>  <Form> (739)
Free Base

>  <CAS> (739)
67-20-9

>  <URL> (739)
http://www.selleckchem.com/products/nitrofurantoin.html

$$$$
Dehydroacetic acid.cdx
csChFnd80/07282111202D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (740)
1586

>  <Formula> (740)
C8H8O4

>  <MolWeight> (740)
168.14672

>  <Cat> (740)
S4522

>  <Name> (740)
Dehydroacetic acid

>  <Synonyms> (740)
Biocide 470F, Methylacetopyronone

>  <Target> (740)
Antifection

>  <Form> (740)
Free Base

>  <CAS> (740)
520-45-6

>  <URL> (740)
http://www.selleckchem.com/products/dehydroacetic-acid.html

$$$$
Bucetin.cdx
csChFnd80/07282111202D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (741)
1589

>  <Formula> (741)
C12H17NO3

>  <MolWeight> (741)
223.26828

>  <Cat> (741)
S4554

>  <Name> (741)
Bucetin

>  <Synonyms> (741)
N/A

>  <Target> (741)
Others

>  <Form> (741)
Free Base

>  <CAS> (741)
1083-57-4

>  <URL> (741)
http://www.selleckchem.com/products/bucetin.html

$$$$
Bithionol.cdx
csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6453    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    5.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    5.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    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  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (742)
1590

>  <Formula> (742)
C12H6Cl4O2S

>  <MolWeight> (742)
356.05184

>  <Cat> (742)
S4552

>  <Name> (742)
Bithionol

>  <Synonyms> (742)
Actamer

>  <Target> (742)
cAMP

>  <Form> (742)
Free Base

>  <CAS> (742)
97-18-7

>  <URL> (742)
http://www.selleckchem.com/products/bithionol.html

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/07282111202D

  6  4  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    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
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (743)
1592

>  <Formula> (743)
CH7ClN4

>  <MolWeight> (743)
110.54608

>  <Cat> (743)
S4548

>  <Name> (743)
Aminoguanidine (hydrochloride)

>  <Synonyms> (743)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (743)
Others

>  <Form> (743)
hydrochloride

>  <CAS> (743)
1937-19-5

>  <URL> (743)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/07282111202D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6248    2.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    3.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    2.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    4.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    2.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8082    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0828    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    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
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (744)
1593

>  <Formula> (744)
C16H29N3O8

>  <MolWeight> (744)
391.41676

>  <Cat> (744)
S4564

>  <Name> (744)
Diethylcarbamazine (citrate)

>  <Synonyms> (744)
N/A

>  <Target> (744)
Antifection

>  <Form> (744)
Free Base

>  <CAS> (744)
1642-54-2

>  <URL> (744)
http://www.selleckchem.com/products/diethylcarbamazine-citrate.html

$$$$
Danthron.cdx
csChFnd80/07282111202D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    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
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (745)
1594

>  <Formula> (745)
C14H8O4

>  <MolWeight> (745)
240.21092

>  <Cat> (745)
S4561

>  <Name> (745)
Danthron

>  <Synonyms> (745)
chrysazin, Antrapurol

>  <Target> (745)
Others

>  <Form> (745)
Free Base

>  <CAS> (745)
117-10-2

>  <URL> (745)
http://www.selleckchem.com/products/danthron.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/07282111202D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.1061    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.3806    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9055    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2406    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6358    2.5289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4788    3.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    3.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.8346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5413    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    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
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  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 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (746)
1597

>  <Formula> (746)
C16H14F2N3NaO4S

>  <MolWeight> (746)
405.3516364

>  <Cat> (746)
S4538

>  <Name> (746)
Pantoprazole sodium

>  <Synonyms> (746)
SKF96022 sodium, BY-1023 sodium

>  <Target> (746)
Proton Pump

>  <Form> (746)
Free Base

>  <CAS> (746)
138786-67-1

>  <URL> (746)
http://www.selleckchem.com/products/pantoprazole-sodium.html

$$$$
Salicylic acid.cdx
csChFnd80/07282111202D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (747)
1598

>  <Formula> (747)
C7H6O3

>  <MolWeight> (747)
138.12074

>  <Cat> (747)
S4539

>  <Name> (747)
Salicylic acid

>  <Synonyms> (747)
2-Hydroxybenzoic acid

>  <Target> (747)
COX

>  <Form> (747)
Free Base

>  <CAS> (747)
69-72-7

>  <URL> (747)
http://www.selleckchem.com/products/salicylic-acid.html

$$$$
Methylene Blue.cdx
csChFnd80/07282111202D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    2.4249    3.5000    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
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  3  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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0477    3.0335    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  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
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (748)
1599

>  <Formula> (748)
C16H18ClN3S

>  <MolWeight> (748)
319.85222

>  <Cat> (748)
S4535

>  <Name> (748)
Methylene Blue

>  <Synonyms> (748)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (748)
Others

>  <Form> (748)
Free Base

>  <CAS> (748)
61-73-4

>  <URL> (748)
http://www.selleckchem.com/products/methylene-blue.html

$$$$
Idramantone.cdx
csChFnd80/07282111202D

 12 14  0  0  0  0  0  0  0  0999 V2000
    1.3305    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    2.1348    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0601    4.1540    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8689    2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    3.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935    4.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (749)
1600

>  <Formula> (749)
C10H14O2

>  <MolWeight> (749)
166.21696

>  <Cat> (749)
S4529

>  <Name> (749)
Idramantone

>  <Synonyms> (749)
Kemantane, 5-Hydroxy-2-adamantanone

>  <Target> (749)
Immunology & Inflammation related

>  <Form> (749)
Free Base

>  <CAS> (749)
20098-14-0

>  <URL> (749)
http://www.selleckchem.com/products/idramantone.html

$$$$
Carsalam.cdx
csChFnd80/07282111202D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4043    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    0.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    2.1325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (750)
1601

>  <Formula> (750)
C8H5NO3

>  <MolWeight> (750)
163.1302

>  <Cat> (750)
S4555

>  <Name> (750)
Carsalam

>  <Synonyms> (750)
Carbonylsalicylamide

>  <Target> (750)
Antifection

>  <Form> (750)
Free Base

>  <CAS> (750)
2037-95-8

>  <URL> (750)
http://www.selleckchem.com/products/carsalam.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/07282111202D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    2.1157    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
  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
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (751)
1602

>  <Formula> (751)
C12H18O2

>  <MolWeight> (751)
194.27012

>  <Cat> (751)
S4571

>  <Name> (751)
Hexylresorcinol

>  <Synonyms> (751)
4-Hexylresorcinol

>  <Target> (751)
Tyrosinase

>  <Form> (751)
Free Base

>  <CAS> (751)
136-77-6

>  <URL> (751)
http://www.selleckchem.com/products/hexylresorcinol.html

$$$$
S4565 Diiodohydroxyquinoline.cdx
csChFnd80/07282111202D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6213    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    1.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    3.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    5.5870    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4099    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (752)
1605

>  <Formula> (752)
C9H5I2NO

>  <MolWeight> (752)
396.95104

>  <Cat> (752)
S4565

>  <Name> (752)
Diiodohydroxyquinoline

>  <Synonyms> (752)
Iodoquinol

>  <Target> (752)
Antifection

>  <Form> (752)
Free Base

>  <CAS> (752)
83-73-8

>  <URL> (752)
http://www.selleckchem.com/products/diiodohydroxyquinoline.html

$$$$
S4559 Cloxiquine.cdx
csChFnd80/07282111202D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (753)
1606

>  <Formula> (753)
C9H6ClNO

>  <MolWeight> (753)
179.60304

>  <Cat> (753)
S4559

>  <Name> (753)
Cloxiquine

>  <Synonyms> (753)
5-Chloro-8-quinolinol, Dermofungin|

>  <Target> (753)
Antifection

>  <Form> (753)
Free Base

>  <CAS> (753)
130-16-5

>  <URL> (753)
http://www.selleckchem.com/products/cloxiquine.html

$$$$
S4553 Bronopol.cdx
csChFnd80/07282111202D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3523    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    1.3523    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    2.9698    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
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (754)
1609

>  <Formula> (754)
C3H6BrNO4

>  <MolWeight> (754)
199.98804

>  <Cat> (754)
S4553

>  <Name> (754)
Bronopol

>  <Synonyms> (754)
N/A

>  <Target> (754)
Antifection

>  <Form> (754)
Free Base

>  <CAS> (754)
52-51-7

>  <URL> (754)
http://www.selleckchem.com/products/bronopol.html

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/07282111202D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (755)
1610

>  <Formula> (755)
C10H16O

>  <MolWeight> (755)
152.23344

>  <Cat> (755)
S4516

>  <Name> (755)
(+)-Camphor

>  <Synonyms> (755)
N/A

>  <Target> (755)
TRPV

>  <Form> (755)
Free Base

>  <CAS> (755)
464-49-3

>  <URL> (755)
http://www.selleckchem.com/products/camphor.html

$$$$
S4594 Cephalothin.cdx
csChFnd80/07282111202D

 27 28  0  0  0  0  0  0  0  0999 V2000
    8.3513    2.8738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545    4.2919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5792    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    4.2835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5671    4.9696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7366    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    1.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    5.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7416    4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9490    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709    0.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7958    0.0797    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5956    4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1623    2.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    5.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743    2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    5.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743    0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5865    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    6.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    4.2290    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    4.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1811    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 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 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (756)
1611

>  <Formula> (756)
C16H15N2NaO6S2

>  <MolWeight> (756)
418.41987

>  <Cat> (756)
S4594

>  <Name> (756)
Cephalothin

>  <Synonyms> (756)
Cefalotin

>  <Target> (756)
Antifection

>  <Form> (756)
Free Base

>  <CAS> (756)
58-71-9

>  <URL> (756)
http://www.selleckchem.com/products/cephalothin.html

$$$$
Terpin (hydrate).cdx
csChFnd80/07282111202D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.1758    1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    2.1103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    2.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946    2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974    3.4865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1761    3.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747    4.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6230    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  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 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  6  0  0  0
M  END
>  <Mol_ID> (757)
1613

>  <Formula> (757)
C10H22O3

>  <MolWeight> (757)
190.27988

>  <Cat> (757)
S4577

>  <Name> (757)
Terpin (hydrate)

>  <Synonyms> (757)
N/A

>  <Target> (757)
Others

>  <Form> (757)
hydrate

>  <CAS> (757)
201256

>  <URL> (757)
http://www.selleckchem.com/products/terpin-hydrate.html

$$$$
S4596 Cefixime.cdx
csChFnd80/07282111202D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.6620    2.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6698    4.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8680    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2673    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687    4.2187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8919    4.9017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0893    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8680    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    1.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0985    4.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3017    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0775    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6526    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5116    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    5.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    5.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    7.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    6.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    7.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    5.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    4.2492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    8.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3661    9.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3561    8.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285   10.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3168    5.5657    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 31  1  6  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  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  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
 24 25  1  0  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> (758)
1617

>  <Formula> (758)
C16H15N5O7S2

>  <MolWeight> (758)
453.4496

>  <Cat> (758)
S4596

>  <Name> (758)
Cefixime

>  <Synonyms> (758)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (758)
Antifection

>  <Form> (758)
Free Base

>  <CAS> (758)
79350-37-1

>  <URL> (758)
http://www.selleckchem.com/products/cefixime.html

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/07282111202D

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.6425    3.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462    2.0326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4506    4.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0414    3.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0451    2.0362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4579    1.3356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170    3.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4469    5.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0372    4.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0460    1.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    4.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097    6.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351    6.2405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3643    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    3.4357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3760    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7044    2.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    4.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7169    0.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    3.5420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    5.5135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2103    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8284    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    4.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    5.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5878    2.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9976    0.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585    6.2429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 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 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (759)
1618

>  <Formula> (759)
C14H13N8NaO4S3

>  <MolWeight> (759)
476.48899

>  <Cat> (759)
S4595

>  <Name> (759)
Cefazolin Sodium

>  <Synonyms> (759)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (759)
Antifection

>  <Form> (759)
Sodium Salt

>  <CAS> (759)
27164-46-1

>  <URL> (759)
http://www.selleckchem.com/products/cefazolin-sodium.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/07282111202D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (760)
1619

>  <Formula> (760)
C9H6N2O3

>  <MolWeight> (760)
190.15554

>  <Cat> (760)
S4591

>  <Name> (760)
Nitroxoline

>  <Synonyms> (760)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (760)
Topoisomerase

>  <Form> (760)
Free Base

>  <CAS> (760)
4008-48-4

>  <URL> (760)
http://www.selleckchem.com/products/nitroxoline.html

$$$$
S4586 4-Chloro-DL-phenylalanine.cdx
csChFnd80/07282111202D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0591    2.1227    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2715    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    2.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (761)
1621

>  <Formula> (761)
C9H10ClNO2

>  <MolWeight> (761)
199.6342

>  <Cat> (761)
S4586

>  <Name> (761)
4-Chloro-DL-phenylalanine

>  <Synonyms> (761)
Fenclonine, PCPA, CP-10188

>  <Target> (761)
Hydroxylase

>  <Form> (761)
Free Base

>  <CAS> (761)
7424-00-2

>  <URL> (761)
http://www.selleckchem.com/products/4-chloro-dl-phenylalanine.html

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/07282111202D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.6711    7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711    8.5190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    7.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911    6.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711    9.7314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5746    7.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497    9.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129    6.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7025    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4621    9.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    4.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   10.8813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2845    8.6138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    3.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6464   10.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6338    9.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    4.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.2124    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
    0.0000    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  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (762)
1622

>  <Formula> (762)
C13H13N3O5S2

>  <MolWeight> (762)
355.38942

>  <Cat> (762)
S4585

>  <Name> (762)
Succinylsulfathiazole

>  <Synonyms> (762)
Succinylsulphathiazole

>  <Target> (762)
Antifection

>  <Form> (762)
Free Base

>  <CAS> (762)
116-43-8

>  <URL> (762)
http://www.selleckchem.com/products/succinylsulfathiazole.html

$$$$
S4584 Butylparaben.cdx
csChFnd80/07282111202D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6474    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    2.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    2.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7057    2.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9177    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (763)
1623

>  <Formula> (763)
C11H14O3

>  <MolWeight> (763)
194.22706

>  <Cat> (763)
S4584

>  <Name> (763)
Butylparaben

>  <Synonyms> (763)
Butyl parahydroxybenzoate, Butyl paraben, Butyl 4-hydroxybenzoate

>  <Target> (763)
Antifection

>  <Form> (763)
Free Base

>  <CAS> (763)
94-26-8

>  <URL> (763)
http://www.selleckchem.com/products/butylparaben.html

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    4.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.9097    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
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 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> (764)
1626

>  <Formula> (764)
C13H12N2O3S

>  <MolWeight> (764)
276.31098

>  <Cat> (764)
S4576

>  <Name> (764)
Sulfabenzamide

>  <Synonyms> (764)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (764)
Antifection

>  <Form> (764)
Free Base

>  <CAS> (764)
127-71-9

>  <URL> (764)
http://www.selleckchem.com/products/sulfabenzamide.html

$$$$
Cefuroxime sodium.cdx
csChFnd80/07282111202D

 31 32  0  0  0  0  0  0  0  0999 V2000
    7.2743    6.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    6.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    4.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    3.9651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.6654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6742    4.6654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6738    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    8.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    8.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2640    8.8543    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6713    7.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591    3.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0188    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3812    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0088    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6464    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2941    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9318    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4491    2.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3611    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8648    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2627    4.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6230    3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    6.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    6.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    6.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    8.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6607    8.8879    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6472    3.3125    0.0000 H   0  0  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  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  1  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  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
 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
  6 31  1  6  0  0  0
M  END
>  <Mol_ID> (765)
1627

>  <Formula> (765)
C16H15N4NaO8S

>  <MolWeight> (765)
446.36707

>  <Cat> (765)
S4620

>  <Name> (765)
Cefuroxime sodium

>  <Synonyms> (765)
N/A

>  <Target> (765)
Antifection

>  <Form> (765)
Sodium Salt

>  <CAS> (765)
56238-63-2

>  <URL> (765)
http://www.selleckchem.com/products/cefuroxime-sodium.html

$$$$

csChFnd80/07282111202D

 29 27  0  0  0  0  0  0  0  0999 V2000
   11.8884    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5326    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356    6.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    2.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602    6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (766)
1630

>  <Formula> (766)
C20H28Cl3N3O3

>  <MolWeight> (766)
464.81362

>  <Cat> (766)
S4589

>  <Name> (766)
Amodiaquin (dihydrochloride dihydrate)

>  <Synonyms> (766)
N/A

>  <Target> (766)
Transferase,Histone

>  <Form> (766)
dihydrochloride dihydrate

>  <CAS> (766)
6398-98-7

>  <URL> (766)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

$$$$
S4625 Alcaftadine.cdx
csChFnd80/07282111202D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.3905    6.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    7.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    5.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    5.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    7.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    6.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    4.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    1.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438    7.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   10.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    5.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386    7.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    5.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5656    7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  6  4  1  0  0  0  0
 13  5  1  0  0  0  0
  6  5  2  0  0  0  0
 11  7  2  0  0  0  0
 19  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10 17  1  0  0  0  0
 20 10  1  0  0  0  0
 10 18  1  0  0  0  0
 21 11  1  0  0  0  0
 12 11  1  0  0  0  0
 16 13  2  0  0  0  0
 18 14  1  0  0  0  0
 17 15  1  0  0  0  0
 22 19  2  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (767)
1631

>  <Formula> (767)
C19H21N3O

>  <MolWeight> (767)
307.38954

>  <Cat> (767)
S4625

>  <Name> (767)
Alcaftadine

>  <Synonyms> (767)
Lastacaft, R89674, R 89674, R-89674

>  <Target> (767)
Histamine Receptor

>  <Form> (767)
Free Base

>  <CAS> (767)
147084-10-4

>  <URL> (767)
http://www.selleckchem.com/products/alcaftadine.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/07282111202D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6503    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    4.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (768)
1633

>  <Formula> (768)
C8H7ClN2O2S

>  <MolWeight> (768)
230.67138

>  <Cat> (768)
S4630

>  <Name> (768)
Diazoxide

>  <Synonyms> (768)
Sch-6783, SRG-95213, Proglycem

>  <Target> (768)
Potassium Channel

>  <Form> (768)
Free Base

>  <CAS> (768)
364-98-7

>  <URL> (768)
http://www.selleckchem.com/products/diazoxide.html

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/07282111202D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.0003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907    4.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0939    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    0.0060    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    4.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4887    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2200    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    7.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5955    2.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438    7.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3085    3.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4392    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
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (769)
1634

>  <Formula> (769)
C23H21ClO3

>  <MolWeight> (769)
380.86404

>  <Cat> (769)
S4629

>  <Name> (769)
Chlorotrianisene

>  <Synonyms> (769)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (769)
Estrogen/progestogen Receptor

>  <Form> (769)
Free Base

>  <CAS> (769)
569-57-3

>  <URL> (769)
http://www.selleckchem.com/products/chlorotrianisene.html

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/07282111202D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.5391    4.9992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850    3.7785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    6.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4993    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    6.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7823    4.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    5.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    3.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8486    6.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776    4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    6.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3242    0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7192    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    6.0635    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4416    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    7.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    3.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  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 13  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (770)
1635

>  <Formula> (770)
C23H20N2O3S

>  <MolWeight> (770)
404.4815

>  <Cat> (770)
S4628

>  <Name> (770)
(+/-)-Sulfinpyrazone

>  <Synonyms> (770)
G-28315, NSC 75925

>  <Target> (770)
COX

>  <Form> (770)
Free Base

>  <CAS> (770)
57-96-5

>  <URL> (770)
http://www.selleckchem.com/products/sulfinpyrazone.html

$$$$
S4635 Cyproheptadine hydrochloride.cdx
csChFnd80/07282111202D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.9188    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    6.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    8.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5442    5.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    8.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    5.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376    7.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3603    1.0706    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    9.1832    2.6748    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  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  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 12 19  2  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (771)
1640

>  <Formula> (771)
C21H22ClNR

>  <MolWeight> (771)
323.85908

>  <Cat> (771)
S4635

>  <Name> (771)
Cyproheptadine hydrochloride

>  <Synonyms> (771)
Periactin hydrochloride, Peritol

>  <Target> (771)
5-HT Receptor

>  <Form> (771)
Hydrochloride Sesquihydrate

>  <CAS> (771)
41354-29-4

>  <URL> (771)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride.html

$$$$
S4612 Dapson.cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.5931    1.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949    0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772    2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0945    0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7861    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1861    1.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  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
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (772)
1641

>  <Formula> (772)
C12H12N2O2S

>  <MolWeight> (772)
248.30088

>  <Cat> (772)
S4612

>  <Name> (772)
Dapson

>  <Synonyms> (772)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis sulfone, 

>  <Target> (772)
Antifection

>  <Form> (772)
Free Base

>  <CAS> (772)
80-08-0

>  <URL> (772)
http://www.selleckchem.com/products/dapson.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/07282111202D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (773)
1642

>  <Formula> (773)
C16H13N3O3

>  <MolWeight> (773)
295.29272

>  <Cat> (773)
S4610

>  <Name> (773)
Mebendazole

>  <Synonyms> (773)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (773)
Antifection

>  <Form> (773)
Free Base

>  <CAS> (773)
31431-39-7

>  <URL> (773)
http://www.selleckchem.com/products/mebendazole.html

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/07282111202D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    9.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5 25  1  0  0  0  0
 10 25  2  0  0  0  0
  2 26  1  0  0  0  0
A   27
0.5H2O
M  END
>  <Mol_ID> (774)
1643

>  <Formula> (774)
C18H20FN3O4R

>  <MolWeight> (774)
361.3675032

>  <Cat> (774)
S4604

>  <Name> (774)
Levofloxacin hydrate

>  <Synonyms> (774)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, 

>  <Target> (774)
Topoisomerase

>  <Form> (774)
hydrate

>  <CAS> (774)
138199-71-0

>  <URL> (774)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/07282111202D

 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> (775)
1644

>  <Formula> (775)
C7H6O5

>  <MolWeight> (775)
170.11954

>  <Cat> (775)
S4603

>  <Name> (775)
Gallic acid

>  <Synonyms> (775)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (775)
ROS

>  <Form> (775)
Free Base

>  <CAS> (775)
149-91-7

>  <URL> (775)
http://www.selleckchem.com/products/gallic-acid.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 F   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
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   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
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (776)
1645

>  <Formula> (776)
C13H8F2O3

>  <MolWeight> (776)
250.1976264

>  <Cat> (776)
S4609

>  <Name> (776)
Diflunisal

>  <Synonyms> (776)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (776)
COX

>  <Form> (776)
Free Base

>  <CAS> (776)
22494-42-4

>  <URL> (776)
http://www.selleckchem.com/products/diflunisal.html

$$$$
S4656 Parecoxib.cdx
csChFnd80/07282111202D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.8131    6.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    7.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    0.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0233    7.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993    5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    5.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712    7.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    3.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8328    8.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995    5.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276    3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6060    6.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905    0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    4.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9899    6.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    5.5029    0.0000 C   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
 10  1  2  0  0  0  0
 11  1  2  0  0  0  0
  8  2  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  4  1  0  0  0  0
  7  4  2  0  0  0  0
 13  5  1  0  0  0  0
  6  7  1  0  0  0  0
 20  7  1  0  0  0  0
 14  8  2  0  0  0  0
 19  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 12 17  1  0  0  0  0
 18 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 13  2  0  0  0  0
 18 15  1  0  0  0  0
 17 16  2  0  0  0  0
 23 19  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 24 26  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
>  <Mol_ID> (777)
1648

>  <Formula> (777)
C19H18N2O4S

>  <MolWeight> (777)
370.42222

>  <Cat> (777)
S4656

>  <Name> (777)
Parecoxib

>  <Synonyms> (777)
SC-69124, Valus-P, Vorth-P

>  <Target> (777)
COX

>  <Form> (777)
Free Base

>  <CAS> (777)
198470-84-7

>  <URL> (777)
http://www.selleckchem.com/products/parecoxib.html

$$$$
S4647 Cefmenoxime hydrochloride.cdx
csChFnd80/07282111202D

 69 74  0  0  0  0  0  0  0  0999 V2000
   10.1848   15.2973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1848   13.8973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   13.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097   13.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097   15.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7848   15.2973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7848   13.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7949   16.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7949   12.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   11.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   13.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0346   13.8973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2470   13.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3934   11.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7628   11.5139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1848   16.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426   15.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   16.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802   14.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1003   16.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1673   18.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0123   17.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6536    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.0785    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2536    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2536    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    5.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8661    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5034    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7158    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8622    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2316    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9316    1.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9948    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2859    4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0785    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6536    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114    4.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6361    7.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
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 39 40  1  0  0  0  0
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 35 41  1  0  0  0  0
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 42 44  2  0  0  0  0
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 50 51  2  0  0  0  0
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 45 55  1  0  0  0  0
 35 56  1  6  0  0  0
 43 57  1  0  0  0  0
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 57 59  2  0  0  0  0
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 67 61  2  0  0  0  0
 65 68  1  0  0  0  0
M  END
>  <Mol_ID> (778)
1650

>  <Formula> (778)
C32H35ClN18O10S6

>  <MolWeight> (778)
1059.5779

>  <Cat> (778)
S4647

>  <Name> (778)
Cefmenoxime hydrochloride

>  <Synonyms> (778)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (778)
Antifection

>  <Form> (778)
hydrochloride

>  <CAS> (778)
75738-58-8

>  <URL> (778)
http://www.selleckchem.com/products/cefmenoxime-hydrochloride.html

$$$$
S4624 Methylbenactyzine Bromide.cdx
csChFnd80/07282111202D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
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  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  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
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
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 16 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (779)
1655

>  <Formula> (779)
C21H28BrNO3

>  <MolWeight> (779)
422.35592

>  <Cat> (779)
S4623

>  <Name> (779)
Methylbenactyzine Bromide

>  <Synonyms> (779)
Gastrimade, Noinarin, Paragone, Semulgin

>  <Target> (779)
AChR

>  <Form> (779)
bromide 

>  <CAS> (779)
3166-62-9

>  <URL> (779)
http://selleckchem.com/products/methylbenactyzine-bromide.html

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/07282111202D

 31 34  0  0  0  0  0  0  0  0999 V2000
   15.2414    3.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0871    2.7663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9100    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414    2.0663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4773    5.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3740    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6530    1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7856    0.9899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7956    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7755    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6948    2.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 16 26  1  0  0  0  0
 12 19  1  0  0  0  0
  3  9  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (780)
1656

>  <Formula> (780)
C17H16FN6O6P

>  <MolWeight> (780)
450.3177042

>  <Cat> (780)
S4641

>  <Name> (780)
Tedizolid Phosphate

>  <Synonyms> (780)
TR-701FA

>  <Target> (780)
Antifection

>  <Form> (780)
Free Base

>  <CAS> (780)
856867-55-5

>  <URL> (780)
http://www.selleckchem.com/products/tedizolid-phosphate.html

$$$$
S4634 SULFADIAZINE SODIUM.cdx
csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6463    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.7684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    3.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573    1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    3.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    4.8708    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    3.4682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815    1.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    1.3549    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
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (781)
1657

>  <Formula> (781)
C10H9N4NaO2S

>  <MolWeight> (781)
272.25883

>  <Cat> (781)
S4634

>  <Name> (781)
Sodium sulfadiazine

>  <Synonyms> (781)
Sulfadiazin-natrium

>  <Target> (781)
Antifection

>  <Form> (781)
Sodium salt

>  <CAS> (781)
547-32-0

>  <URL> (781)
http://www.selleckchem.com/products/sodium-sulfadiazine.html

$$$$
S4602 Acetohydroxamic acid.cdx
csChFnd80/07282111202D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (782)
1658

>  <Formula> (782)
C2H5NO2

>  <MolWeight> (782)
75.0666

>  <Cat> (782)
S4602

>  <Name> (782)
Acetohydroxamic acid

>  <Synonyms> (782)
N-Hydroxyacetamide, Methylhydroxamic acid, Acetic acid|oxime, Lithostat

>  <Target> (782)
Antifection

>  <Form> (782)
Free Base

>  <CAS> (782)
546-88-3

>  <URL> (782)
http://www.selleckchem.com/products/acetohydroxamic-acid.html

$$$$
Triclosan.cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  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
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (783)
1659

>  <Formula> (783)
C12H7Cl3O2

>  <MolWeight> (783)
289.54178

>  <Cat> (783)
S4541

>  <Name> (783)
Triclosan

>  <Synonyms> (783)
Irgasan, Cloxifenolum

>  <Target> (783)
Antifection

>  <Form> (783)
Free Base

>  <CAS> (783)
3380-34-5

>  <URL> (783)
http://www.selleckchem.com/products/triclosan.html

$$$$
S4550 Azelaic acid.cdx
csChFnd80/07282111202D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (784)
1661

>  <Formula> (784)
C9H16O4

>  <MolWeight> (784)
188.22094

>  <Cat> (784)
S4550

>  <Name> (784)
Azelaic acid

>  <Synonyms> (784)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (784)
Antifection

>  <Form> (784)
Free Base

>  <CAS> (784)
123-99-9

>  <URL> (784)
http://www.selleckchem.com/products/azelaic-acid.html

$$$$

csChFnd80/07282111202D

 35 31  0  0  0  0  0  0  0  0999 V2000
   14.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2587    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1670    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (785)
1668

>  <Formula> (785)
C20H29N2NaO11S

>  <MolWeight> (785)
528.50583

>  <Cat> (785)
S4666

>  <Name> (785)
Sivelestat sodium tetrahydrate

>  <Synonyms> (785)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (785)
Serine Protease

>  <Form> (785)
Sodium salt tetrahydrate

>  <CAS> (785)
201677-61-4

>  <URL> (785)
http://www.selleckchem.com/products/sivelestat-sodium.html

$$$$
S4651 Etoricoxib.cdx
csChFnd80/07282111202D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    6.3000    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
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2124    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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    7.2746    0.7000    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
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 Cl  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  1  1  0  0  0  0
  9  1  2  0  0  0  0
 10  1  2  0  0  0  0
 21  1  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
 18  3  1  0  0  0  0
  4  8  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 15  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
  7 12  1  0  0  0  0
 19  7  2  0  0  0  0
  8 16  1  0  0  0  0
 17  8  2  0  0  0  0
 20 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 22 15  2  0  0  0  0
 20 18  2  0  0  0  0
 24 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (786)
1674

>  <Formula> (786)
C18H15ClN2O2S

>  <MolWeight> (786)
358.8419

>  <Cat> (786)
S4651

>  <Name> (786)
Etoricoxib

>  <Synonyms> (786)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (786)
COX

>  <Form> (786)
Free  Base

>  <CAS> (786)
202409-33-4

>  <URL> (786)
http://www.selleckchem.com/products/etoricoxib.html

$$$$
S4646 Ciclesonide.cdx
csChFnd80/07282111202D

 43 48  0  0  0  0  0  0  0  0999 V2000
    8.8953    4.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4669    4.1699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5254    3.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9594    5.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062    6.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    2.7363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2092    4.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4669    5.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    3.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1899    4.6496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0539    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3961    7.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2254    4.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 10 11  1  0  0  0  0
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 15 20  1  1  0  0  0
 15 18  1  0  0  0  0
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 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
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 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
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 24 31  1  0  0  0  0
 24 32  1  1  0  0  0
 25 30  1  0  0  0  0
 26 33  1  0  0  0  0
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 28 35  1  0  0  0  0
 30 36  2  0  0  0  0
 31 37  2  0  0  0  0
 36 38  1  0  0  0  0
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 38 39  2  0  0  0  0
 18 41  1  6  0  0  0
 14 42  1  1  0  0  0
  3 43  1  1  0  0  0
M  END
>  <Mol_ID> (787)
1676

>  <Formula> (787)
C32H44O7

>  <MolWeight> (787)
540.68756

>  <Cat> (787)
S4646

>  <Name> (787)
Ciclesonide

>  <Synonyms> (787)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (787)
Others

>  <Form> (787)
Free Base

>  <CAS> (787)
126544-47-6

>  <URL> (787)
http://www.selleckchem.com/products/ciclesonide.html

$$$$
s4515 Ademetionine Ademetionine disulfate tosylate.cdx
csChFnd80/07282111202D

 48 48  0  0  0  0  0  0  0  0999 V2000
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   10.3809    0.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3809    3.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5294    1.6484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  1  0  0  0
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 31 36  2  0  0  0  0
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 39 40  1  0  0  0  0
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 39 42  2  0  0  0  0
 39 43  2  0  0  0  0
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 44 47  2  0  0  0  0
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M  END
>  <Mol_ID> (788)
1678

>  <Formula> (788)
C22H34N6O16S4

>  <MolWeight> (788)
766.79596

>  <Cat> (788)
S4515

>  <Name> (788)
Ademetionine disulfate tosylate 

>  <Synonyms> (788)
N/A

>  <Target> (788)
Others

>  <Form> (788)
Disulfate tosylate

>  <CAS> (788)
97540-22-2

>  <URL> (788)
http://www.selleckchem.com/products/ademetionine-disulfate-tosylate.html

$$$$
S4682 Loxoprofen.cdx
csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.3010    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010    2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020    3.6322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2020    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7944    3.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0866    5.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7304    2.7362    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  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (789)
1679

>  <Formula> (789)
C15H18O3

>  <MolWeight> (789)
246.30162

>  <Cat> (789)
S4682

>  <Name> (789)
Loxoprofen

>  <Synonyms> (789)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (789)
COX

>  <Form> (789)
Free Base

>  <CAS> (789)
68767-14-6

>  <URL> (789)
http://www.selleckchem.com/products/loxoprofen.html

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/07282111202D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.6359    5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    4.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    2.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    4.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    2.0984    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.8568    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4917    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9350    0.7037    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 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
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (790)
1681

>  <Formula> (790)
C18H20N3NaO3S

>  <MolWeight> (790)
381.42447

>  <Cat> (790)
S4665

>  <Name> (790)
Rebeprazole sodium

>  <Synonyms> (790)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (790)
Proton Pump

>  <Form> (790)
sodium salt

>  <CAS> (790)
117976-90-6

>  <URL> (790)
http://www.selleckchem.com/products/rebeprazole-sodium.html

$$$$
S4663 Fusidate Sodium.cdx
csChFnd80/07282111202D

 41 43  0  0  0  0  0  0  0  0999 V2000
    6.1524    3.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3766    4.2312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1524    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    5.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6948    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    3.5031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    5.6124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9344    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    6.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    4.9468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6977    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    4.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    6.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1594    7.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    1.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2681    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    7.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8776    4.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    2.1093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    9.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609    8.9520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4571    6.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9134    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1853    5.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7720   10.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989   12.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5487   12.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   13.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    2.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082    7.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1749    8.9429    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  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  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 39  1  6  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 18  1  6  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  2  0  0  0  0
 12 14  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 40  1  6  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (791)
1682

>  <Formula> (791)
C31H47NaO6

>  <MolWeight> (791)
538.69105

>  <Cat> (791)
S4663

>  <Name> (791)
Fusidate Sodium

>  <Synonyms> (791)
Fucidin, Sodium fusidate, SQ-16360

>  <Target> (791)
Antifection

>  <Form> (791)
sodium salt

>  <CAS> (791)
751-94-0

>  <URL> (791)
http://www.selleckchem.com/products/fusidate-sodium.html

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/07282111202D

 13 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
    3.6373    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
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    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
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (792)
1683

>  <Formula> (792)
C9H5ClINO

>  <MolWeight> (792)
305.49957

>  <Cat> (792)
S4601

>  <Name> (792)
Clioquinol

>  <Synonyms> (792)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (792)
Antifection

>  <Form> (792)
Free Base

>  <CAS> (792)
130-26-7

>  <URL> (792)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

$$$$
S4685 Efavirenz.cdx
csChFnd80/07282111202D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.5961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9498    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7496    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    2.6238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    2.4512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8221    4.4236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  6  0  0  0
  6  1  1  0  0  0  0
  1  2  1  1  0  0  0
  3  1  1  0  0  0  0
  9  2  3  0  0  0  0
  8  3  2  0  0  0  0
 11  3  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
 14  4  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  8  7  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 16 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
>  <Mol_ID> (793)
1684

>  <Formula> (793)
C14H9ClF3NO2

>  <MolWeight> (793)
315.6749696

>  <Cat> (793)
S4685

>  <Name> (793)
Efavirenz

>  <Synonyms> (793)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (793)
Reverse Transcriptase

>  <Form> (793)
Free Base

>  <CAS> (793)
154598-52-4

>  <URL> (793)
http://www.selleckchem.com/products/efavirenz.html

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/07282111202D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  3  7  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  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 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
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
>  <Mol_ID> (794)
1685

>  <Formula> (794)
C20H23ClN2O5

>  <MolWeight> (794)
406.86002

>  <Cat> (794)
S4696

>  <Name> (794)
arbinoxaMine Maleate

>  <Synonyms> (794)
N/A

>  <Target> (794)
Histamine Receptor

>  <Form> (794)
maleate

>  <CAS> (794)
3505-38-2

>  <URL> (794)
http://www.selleckchem.com/products/arbinoxamine-maleate.html

$$$$
S4668 Procaine.cdx
csChFnd80/07282111202D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    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
    7.2745    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.8001    0.0000 N   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
    9.6993    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (795)
1687

>  <Formula> (795)
C13H20N2O2

>  <MolWeight> (795)
236.3101

>  <Cat> (795)
S4668

>  <Name> (795)
Procaine

>  <Synonyms> (795)
Procaine, Novocaine, Vitamin H3, Duracaine, Spinocaine

>  <Target> (795)
Sodium Channel

>  <Form> (795)
Free Base

>  <CAS> (795)
59-46-1

>  <URL> (795)
http://www.selleckchem.com/products/procaine.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/07282111202D

 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> (796)
1688

>  <Formula> (796)
C14H23ClN2O

>  <MolWeight> (796)
270.79822

>  <Cat> (796)
S4667

>  <Name> (796)
Lidocaine hydrochloride

>  <Synonyms> (796)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (796)
Others

>  <Form> (796)
hydrochloride

>  <CAS> (796)
73-78-9

>  <URL> (796)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
Atazanavir.cdx
csChFnd80/07282111202D

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    2.4333    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5392    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1850   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 25  1  1  0  0  0
 13 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
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  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
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (797)
1693

>  <Formula> (797)
C38H52N6O7

>  <MolWeight> (797)
704.85548

>  <Cat> (797)
S4662

>  <Name> (797)
Atazanavir

>  <Synonyms> (797)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (797)
HIV Protease

>  <Form> (797)
Free Base

>  <CAS> (797)
198904-31-3

>  <URL> (797)
http://www.selleckchem.com/products/atazanavir-reyataz.html

$$$$
Tazobactam.cdx
csChFnd80/07282111202D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.3900    3.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    3.5442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5443    2.4116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7214    1.2790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    1.7116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235    5.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    5.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    0.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1709    0.3288    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
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  5  6  1  0  0  0  0
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  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  1  0  0  0
  4 11  2  0  0  0  0
  4 12  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
 14 18  1  0  0  0  0
 13 14  1  0  0  0  0
  3 13  1  6  0  0  0
  7 19  2  0  0  0  0
  3 20  1  1  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (798)
1695

>  <Formula> (798)
C10H12N4O5S

>  <MolWeight> (798)
300.29108

>  <Cat> (798)
S3077

>  <Name> (798)
Tazobactam

>  <Synonyms> (798)
N/A

>  <Target> (798)
Antifection

>  <Form> (798)
Free Base

>  <CAS> (798)
89786-04-9, 89785-84-2 (sodium salt)

>  <URL> (798)
http://www.selleckchem.com/products/tazobactam.html

$$$$
S4686 Escin.cdx
csChFnd80/07282111202D

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   11.8949    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1073    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.1073    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8949    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> (799)
1697

>  <Formula> (799)
C55H86O24

>  <MolWeight> (799)
1131.25694

>  <Cat> (799)
S4690

>  <Name> (799)
Escin

>  <Synonyms> (799)
Aescin

>  <Target> (799)
Immunology & Inflammation related

>  <Form> (799)
Free Base

>  <CAS> (799)
6805-41-0

>  <URL> (799)
http://www.selleckchem.com/products/escin.html

$$$$
S4727 Cinnarizine.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (800)
1699

>  <Formula> (800)
C26H28N2

>  <MolWeight> (800)
368.51392

>  <Cat> (800)
S4727

>  <Name> (800)
Cinnarizine

>  <Synonyms> (800)
Stugeron|Dimitronal|Stutgin|Cinarizine

>  <Target> (800)
Calcium Channel

>  <Form> (800)
Free Base

>  <CAS> (800)
298-57-7

>  <URL> (800)
http://www.selleckchem.com/products/cinnarizine.html

$$$$
S4716 Evans Blue.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (801)
1700

>  <Formula> (801)
C34H24N6Na4O14S4

>  <MolWeight> (801)
960.80524

>  <Cat> (801)
S4716

>  <Name> (801)
Evans Blue

>  <Synonyms> (801)
Direct Blue 53

>  <Target> (801)
GluR

>  <Form> (801)
sodium salt

>  <CAS> (801)
314-13-6

>  <URL> (801)
http://www.selleckchem.com/products/evans-blue.html

$$$$
S4711 Esculetin.cdx
csChFnd80/07282111202D

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    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> (802)
1701

>  <Formula> (802)
C9H6O4

>  <MolWeight> (802)
178.14154

>  <Cat> (802)
S4711

>  <Name> (802)
Esculetin

>  <Synonyms> (802)
Cichorigenin|Aesculetin

>  <Target> (802)
Others

>  <Form> (802)
Free Base

>  <CAS> (802)
305-01-1

>  <URL> (802)
http://www.selleckchem.com/products/esculetin.html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/07282111202D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (803)
1702

>  <Formula> (803)
C10H7NO3

>  <MolWeight> (803)
189.16748

>  <Cat> (803)
S4719

>  <Name> (803)
Kynurenic acid

>  <Synonyms> (803)
Quinurenic acid|Kynurenate

>  <Target> (803)
Others

>  <Form> (803)
Free Base

>  <CAS> (803)
492-27-3

>  <URL> (803)
http://www.selleckchem.com/products/kynurenic-acid.html

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/07282111202D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.7780    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    3.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977    1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7448    2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321    1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1056    3.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0941    0.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4575    4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4516    3.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (804)
1703

>  <Formula> (804)
C17H14N2

>  <MolWeight> (804)
246.30646

>  <Cat> (804)
S4728

>  <Name> (804)
3,3'-Diindolylmethane

>  <Synonyms> (804)
DIM

>  <Target> (804)
Others

>  <Form> (804)
Free Base

>  <CAS> (804)
24962

>  <URL> (804)
http://www.selleckchem.com/products/3-3-diindolylmethane.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/07282111202D

 21 20  0  0  0  0  0  0  0  0999 V2000
   15.7343    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5056    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1552    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3654    0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1735    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0057    0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3119    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
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (805)
1706

>  <Formula> (805)
C18H37NO2

>  <MolWeight> (805)
299.49188

>  <Cat> (805)
S4708

>  <Name> (805)
Palmitoylethanolamide

>  <Synonyms> (805)
Palmidrol|N-palmitoylethanolamine

>  <Target> (805)
PPAR

>  <Form> (805)
Free Base

>  <CAS> (805)
544-31-0

>  <URL> (805)
http://www.selleckchem.com/products/palmitoylethanolamide.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6235    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4011    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (806)
1708

>  <Formula> (806)
C10H20O

>  <MolWeight> (806)
156.2652

>  <Cat> (806)
S4714

>  <Name> (806)
(-)-Menthol

>  <Synonyms> (806)
L-Menthol|Levomenthol|Menthomenthol|Menthacamphor

>  <Target> (806)
Others

>  <Form> (806)
Free Base

>  <CAS> (806)
2216-51-5

>  <URL> (806)
http://www.selleckchem.com/products/-menthol.html

$$$$
TEGISON (etretinate).cdx
csChFnd80/07282111202D

 26 26  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
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    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
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    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
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    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
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 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  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
 14 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  2  0  0  0  0
M  END
>  <Mol_ID> (807)
1709

>  <Formula> (807)
C23H30O3

>  <MolWeight> (807)
354.4825

>  <Cat> (807)
S4699

>  <Name> (807)
Etretinate

>  <Synonyms> (807)
N/A

>  <Target> (807)
Retinoid Receptor

>  <Form> (807)
Free Base

>  <CAS> (807)
54350-48-0

>  <URL> (807)
http://www.selleckchem.com/products/etretinate.html

$$$$
S4726 Lauric Acid.cdx
csChFnd80/07282111202D

 14 13  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
    8.4870    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (808)
1710

>  <Formula> (808)
C12H24O2

>  <MolWeight> (808)
200.31776

>  <Cat> (808)
S4726

>  <Name> (808)
Lauric Acid

>  <Synonyms> (808)
N/A

>  <Target> (808)
Others

>  <Form> (808)
Free Base

>  <CAS> (808)
143-07-7

>  <URL> (808)
http://www.selleckchem.com/products/lauric-acid.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (809)
1713

>  <Formula> (809)
C6H12O5

>  <MolWeight> (809)
164.15648

>  <Cat> (809)
S4701

>  <Name> (809)
2-Deoxy-D-glucose

>  <Synonyms> (809)
2-deoxyglucose, NSC 15193

>  <Target> (809)
Others

>  <Form> (809)
Free Base

>  <CAS> (809)
154-17-6

>  <URL> (809)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/07282111202D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (810)
1715

>  <Formula> (810)
C15H14O6

>  <MolWeight> (810)
290.26806

>  <Cat> (810)
S4723

>  <Name> (810)
(-)Epicatechin

>  <Synonyms> (810)
L-Epicatechin, (-)-Epicatechol

>  <Target> (810)
Others

>  <Form> (810)
Free Base

>  <CAS> (810)
490-46-0

>  <URL> (810)
http://www.selleckchem.com/products/-epicatechin.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/07282111202D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   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
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 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
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  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 18  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
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (811)
1716

>  <Formula> (811)
C21H26ClN3OS

>  <MolWeight> (811)
403.96864

>  <Cat> (811)
S4731

>  <Name> (811)
Perphenazine

>  <Synonyms> (811)
Perphenazine, Perphenazin, Trilafon, Etaperazine

>  <Target> (811)
Dopamine Receptor

>  <Form> (811)
Free Base

>  <CAS> (811)
58-39-9

>  <URL> (811)
http://www.selleckchem.com/products/perphenazine.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/07282111202D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5096    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7261   12.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 32 25  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  1  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 45  2  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Mol_ID> (812)
1720

>  <Formula> (812)
C36H30O16

>  <MolWeight> (812)
718.6138

>  <Cat> (812)
S4735

>  <Name> (812)
Salvianolic acid B

>  <Synonyms> (812)
Lithospermate B

>  <Target> (812)
Others

>  <Form> (812)
Free Base

>  <CAS> (812)
121521-90-2

>  <URL> (812)
http://www.selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4747 Jervine.cdx
csChFnd80/07282111202D

 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
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 11 12  1  0  0  0  0
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 17 22  1  0  0  0  0
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 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
>  <Mol_ID> (813)
1725

>  <Formula> (813)
C27H39NO3

>  <MolWeight> (813)
425.60346

>  <Cat> (813)
S4747

>  <Name> (813)
Jervine

>  <Synonyms> (813)
11-Ketocyclopamine

>  <Target> (813)
Hedgehog/Smoothened

>  <Form> (813)
Free Base

>  <CAS> (813)
469-59-0

>  <URL> (813)
http://www.selleckchem.com/products/jervine.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/07282111202D

 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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    8.6198    3.7589    0.0000 C   0  0  0  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
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    4.8908    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0875    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8329    6.2728    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
  1  3  1  0  0  0  0
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 10 13  1  0  0  0  0
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 15 20  1  0  0  0  0
 15 32  1  6  0  0  0
 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
 22 24  1  0  0  0  0
 23 25  1  1  0  0  0
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 20 35  1  0  0  0  0
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M  END
>  <Mol_ID> (814)
1726

>  <Formula> (814)
C30H52O3

>  <MolWeight> (814)
460.73208

>  <Cat> (814)
S4746

>  <Name> (814)
(20S)-Protopanaxadiol

>  <Synonyms> (814)
20-Epiprotopanaxadiol

>  <Target> (814)
Others

>  <Form> (814)
Free Base

>  <CAS> (814)
30636-90-9

>  <URL> (814)
http://www.selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4737 Psoralen.cdx
csChFnd80/07282111202D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
M  END
>  <Mol_ID> (815)
1729

>  <Formula> (815)
C11H6O3

>  <MolWeight> (815)
186.16354

>  <Cat> (815)
S4737

>  <Name> (815)
Psoralen

>  <Synonyms> (815)
psoralene, Ficusin, Furocoumarin

>  <Target> (815)
DNA/RNA Synthesis

>  <Form> (815)
Free Base

>  <CAS> (815)
66-97-7

>  <URL> (815)
http://www.selleckchem.com/products/psoralen.html

$$$$
S4743 Wogonin.cdx
csChFnd80/07282111202D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6326    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    4.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (816)
1732

>  <Formula> (816)
C16H12O5

>  <MolWeight> (816)
284.26348

>  <Cat> (816)
S4743

>  <Name> (816)
Wogonin

>  <Synonyms> (816)
Vogonin

>  <Target> (816)
CDK

>  <Form> (816)
Free Base

>  <CAS> (816)
632-85-9

>  <URL> (816)
http://www.selleckchem.com/products/wogonin.html

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/07282111202D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.5355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.3231    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (817)
1733

>  <Formula> (817)
C8H11N2NaO4S

>  <MolWeight> (817)
254.23871

>  <Cat> (817)
S4750

>  <Name> (817)
Sulfacetamide Sodium salt hydrate

>  <Synonyms> (817)
N/A

>  <Target> (817)
Autophagy

>  <Form> (817)
sodium salt hyd

>  <CAS> (817)
6209-17-2

>  <URL> (817)
http://www.selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

$$$$
S4678 Povidone iodine.cdx
csChFnd80/07282111202D

 12 10  0  0  0  0  0  0  0  0999 V2000
    0.0756    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    2.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0779    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3803    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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A   11
n
A   12
xI2
M  END
>  <Mol_ID> (818)
1739

>  <Formula> (818)
C8H15NOR2

>  <MolWeight> (818)
141.2108

>  <Cat> (818)
S4678

>  <Name> (818)
Povidone iodine

>  <Synonyms> (818)
Betadine, PVP iodine, PVP-I, Isodine

>  <Target> (818)
Antifection

>  <Form> (818)
iodine

>  <CAS> (818)
25655-41-8

>  <URL> (818)
http://www.selleckchem.com/products/povidone-iodine.html

$$$$
Azatadine dimaleate.cdx
csChFnd80/07282111202D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.0965    7.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    5.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034    5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8891    7.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    8.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822    8.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    4.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    4.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    7.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    6.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    5.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   11.6233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   11.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    9.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    8.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    9.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   10.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711   12.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    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
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0021    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3021    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2021    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4021    2.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3021    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021    2.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  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
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 11 19  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
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  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
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (819)
1740

>  <Formula> (819)
C28H30N2O8

>  <MolWeight> (819)
522.5464

>  <Cat> (819)
S3186

>  <Name> (819)
Azatadine dimaleate

>  <Synonyms> (819)
SCH10649

>  <Target> (819)
Histamine Receptor

>  <Form> (819)
Dimaleate

>  <CAS> (819)
3978-86-7

>  <URL> (819)
http://www.selleckchem.com/products/azatadine-dimaleate.html

$$$$
S1499 Cefaclor.cdx
csChFnd80/07282111202D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.7728    4.9875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7728    3.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1977    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1977    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    5.6875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728    4.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3728    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4059    2.8899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7770    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    2.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7728    6.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    5.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    5.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    4.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    6.5994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7046    6.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    7.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    6.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    4.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    7.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    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
  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  2  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  1 14  1  6  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 18 25  1  1  0  0  0
M  END
>  <Mol_ID> (820)
1741

>  <Formula> (820)
C15H16ClN3O5S

>  <MolWeight> (820)
385.82264

>  <Cat> (820)
S1499

>  <Name> (820)
Cefaclor

>  <Synonyms> (820)
Cefachlor, Cefaclorum

>  <Target> (820)
Antifection

>  <Form> (820)
monohydrate

>  <CAS> (820)
70356-03-5

>  <URL> (820)
http://www.selleckchem.com/products/Cefaclor-(Ceclor).html

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/07282111202D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2939    3.5537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0590    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6361    3.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6282    5.3390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1020    5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0592    6.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6697    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4310    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693    7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.0000    0.0000 C   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
    3.6697    4.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4204    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3847    5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    4.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    5.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098    5.2966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3130    3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    4.6094    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  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
 12 14  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 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  1  0  0  0
 17 22  1  6  0  0  0
 10 23  1  1  0  0  0
  1 24  1  6  0  0  0
  3 25  1  1  0  0  0
 13 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
 11 30  2  0  0  0  0
  4 31  1  6  0  0  0
  6 32  1  1  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (821)
1742

>  <Formula> (821)
C30H44O7

>  <MolWeight> (821)
516.66616

>  <Cat> (821)
S4753

>  <Name> (821)
Ganoderic acid A

>  <Synonyms> (821)
N/A

>  <Target> (821)
others

>  <Form> (821)
free base

>  <CAS> (821)
81907-62-2

>  <URL> (821)
http://www.selleckchem.com/products/ganoderic-acid-a.html

$$$$
Stavudine.cdx
csChFnd80/07282111202D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1480    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    4.1918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0251    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    4.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4840    4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3134    5.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    3.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    3.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    5.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (822)
1743

>  <Formula> (822)
C10H12N2O4

>  <MolWeight> (822)
224.21328

>  <Cat> (822)
S1398

>  <Name> (822)
Stavudine

>  <Synonyms> (822)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (822)
Reverse Transcriptase

>  <Form> (822)
free base

>  <CAS> (822)
3056-17-5

>  <URL> (822)
http://selleckchem.com/products/Stavudine.html

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/07282111202D

 36 40  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.9000    0.0000 C   0  0  1  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  1  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
    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  2  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
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 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
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7095   10.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6894   10.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    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
    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
    8.4870    5.6000    0.0000 H   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
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3572    9.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   11.4422    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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 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 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
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  7 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  1  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
 10 29  1  1  0  0  0
 11 30  1  1  0  0  0
 18 31  1  1  0  0  0
 17 32  1  1  0  0  0
 12 33  1  6  0  0  0
 24 34  2  0  0  0  0
 24 35  1  0  0  0  0
 28 36  2  0  0  0  0
M  END
>  <Mol_ID> (823)
1745

>  <Formula> (823)
C29H36O6

>  <MolWeight> (823)
480.59254

>  <Cat> (823)
S3608

>  <Name> (823)
Demethylzeylasteral (T-96)

>  <Synonyms> (823)
N/A

>  <Target> (823)
UGT1A6,UGT2B7

>  <Form> (823)
free base

>  <CAS> (823)
107316-88-1

>  <URL> (823)
http://www.selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/07282111202D

 47 51  0  0  0  0  0  0  0  0999 V2000
    9.7222   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6373    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8415    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6294   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4699    8.7814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0311    9.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8481    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8583   11.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4266   11.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4958    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2783    9.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2042    8.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0228    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227   10.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3034    6.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0655    8.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3278   11.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0306    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2108    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5061    5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    7.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2557    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4084    5.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3767    4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9083    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4464    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3419    2.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0892    4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6888    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3637    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5598    1.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2490    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9804    4.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9950    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1428    2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7161    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5215    2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0934    0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4170    9.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5406   10.7063    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
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  1  0  0  0  0
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 12 16  1  0  0  0  0
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 20 24  1  0  0  0  0
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 23 27  2  0  0  0  0
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 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  1  0  0  0
 29 33  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 36  1  0  0  0  0
 34 39  2  0  0  0  0
 34 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 42  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 14 43  1  0  0  0  0
 19 44  1  0  0  0  0
 26 45  1  0  0  0  0
 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> (824)
1747

>  <Formula> (824)
C37H42Cl2N2O6

>  <MolWeight> (824)
681.64518

>  <Cat> (824)
S3609

>  <Name> (824)
Berbamine (dihydrochloride)

>  <Synonyms> (824)
N/A

>  <Target> (824)
NF-¦ÊB,bcr/abl

>  <Form> (824)
dihydrochloride

>  <CAS> (824)
6078-17-7

>  <URL> (824)
http://www.selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/07282111202D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  2  1  1  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (825)
1748

>  <Formula> (825)
C18H16O8

>  <MolWeight> (825)
360.31484

>  <Cat> (825)
S3612

>  <Name> (825)
Rosmarinic acid

>  <Synonyms> (825)
Rosemary acid

>  <Target> (825)
IKK ¦Â

>  <Form> (825)
free base

>  <CAS> (825)
20283-92-5

>  <URL> (825)
http://www.selleckchem.com/products/rosmarinic-acid.html

$$$$
S3618 Acetylspiramycin.cdx
csChFnd80/07282111202D

 62 65  0  0  0  0  0  0  0  0999 V2000
   10.7783    7.4227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7783    5.9523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6598    8.0876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9672    8.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6598    5.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9908    5.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6598    9.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9247    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031    7.5244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.9915    7.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9027    5.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9587    7.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8012    9.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    1.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449   10.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260    8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    5.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8794    4.1376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7634    5.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    9.6831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5353    7.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1386    3.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686    3.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    8.2831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2435   10.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1386    2.0491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7686    2.0023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1341    7.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0825    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7106    2.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0225    0.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6031    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341    6.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0825    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  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
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  6  0  0  0
 14 21  2  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  2  0  0  0  0
 18 27  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  1  6  0  0  0
 19 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  1  0  0  0
 24 33  1  1  0  0  0
 24 31  1  0  0  0  0
 25 34  1  0  0  0  0
 35 29  1  1  0  0  0
 30 36  2  0  0  0  0
 31 37  1  6  0  0  0
 32 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  6  0  0  0
 35 42  1  0  0  0  0
 35 43  1  0  0  0  0
 36 44  1  0  0  0  0
 45 37  1  1  0  0  0
 40 46  1  0  0  0  0
 42 47  1  0  0  0  0
 43 48  1  0  0  0  0
 44 46  2  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  1  0  0  0
 48 51  1  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  0  0  0  0
 51 55  1  6  0  0  0
 53 56  1  0  0  0  0
 53 57  1  0  0  0  0
 53 58  1  1  0  0  0
 54 59  1  6  0  0  0
 54 56  1  0  0  0  0
 55 60  1  0  0  0  0
 55 61  1  0  0  0  0
 56 62  1  1  0  0  0
M  END
>  <Mol_ID> (826)
1749

>  <Formula> (826)
C45H76N2O15

>  <MolWeight> (826)
885.08934

>  <Cat> (826)
S3618

>  <Name> (826)
Acetylspiramycin (ASPM)

>  <Synonyms> (826)
Spiramycin II, Foromacidin B

>  <Target> (826)
Others

>  <Form> (826)
free base

>  <CAS> (826)
24916-51-6

>  <URL> (826)
http://www.selleckchem.com/products/acetylspiramycin.html

$$$$
S3691 4-Chlorosalicylic acid.cdx
csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (827)
1752

>  <Formula> (827)
C7H5ClO3

>  <MolWeight> (827)
172.5658

>  <Cat> (827)
S3691

>  <Name> (827)
4-Chloro-2-hydroxybenzoic acid

>  <Synonyms> (827)
4-chloro salicylic acid

>  <Target> (827)
Others

>  <Form> (827)
free base

>  <CAS> (827)
5106-98-9

>  <URL> (827)
http://www.selleckchem.com/products/4-chlorosalicylic-acid.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/07282111202D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8376    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    3.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    3.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    4.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    5.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543    2.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  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
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (828)
1755

>  <Formula> (828)
C7H11ClN2O2S

>  <MolWeight> (828)
222.69244

>  <Cat> (828)
S3697

>  <Name> (828)
Mafenide hydrochloride

>  <Synonyms> (828)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (828)
carbonic anhydrase

>  <Form> (828)
hydrochloride

>  <CAS> (828)
138-37-4

>  <URL> (828)
http://www.selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/07282111202D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.8680    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    4.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    6.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    6.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    6.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    4.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    6.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684    5.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1411    2.0332    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  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
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (829)
1756

>  <Formula> (829)
C19H22ClN

>  <MolWeight> (829)
299.83768

>  <Cat> (829)
S3698

>  <Name> (829)
Nortriptyline hydrochloride

>  <Synonyms> (829)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (829)
Kv channels

>  <Form> (829)
hydrochloride

>  <CAS> (829)
894-71-3

>  <URL> (829)
http://www.selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3687 Urea.cdx
csChFnd80/07282111202D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <Mol_ID> (830)
1759

>  <Formula> (830)
CH4N2O

>  <MolWeight> (830)
60.05526

>  <Cat> (830)
S3687

>  <Name> (830)
Urea

>  <Synonyms> (830)
Carbamide, Carbonyldiamide, Ureophil

>  <Target> (830)
Others

>  <Form> (830)
free base

>  <CAS> (830)
57-13-6

>  <URL> (830)
http://www.selleckchem.com/products/urea.html

$$$$
S3634 6-Hydroxyflavone.cdx
csChFnd80/07282111202D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6263    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4610    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6815    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (831)
1761

>  <Formula> (831)
C15H10O3

>  <MolWeight> (831)
238.2381

>  <Cat> (831)
S3634

>  <Name> (831)
6-Hydroxyflavone (6-HF)

>  <Synonyms> (831)
N/A

>  <Target> (831)
GABAA receptors

>  <Form> (831)
free base

>  <CAS> (831)
6665-83-4

>  <URL> (831)
http://www.selleckchem.com/products/6-hydroxyflavone-6-hf.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/07282111202D

 70 77  0  0  0  0  0  0  0  0999 V2000
   11.8879   14.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   15.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895   13.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   12.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   14.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   12.9846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2257   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   17.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3875   17.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9012   10.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2257   12.2784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4433   11.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   18.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439   10.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5893    9.7498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0079   13.0128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2257   10.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1420   13.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    5.7994   12.3062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0079   10.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085    9.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    5.7994   10.8840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5725   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   13.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7369    8.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8282    7.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   10.1683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3548   12.2784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7981    7.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3548   10.9120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8661    8.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   12.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4222    7.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    5.9295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0814   10.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    5.9295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7981    4.7677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8989    5.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3945    4.7677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3215    5.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    3.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788    3.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497    3.0665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6139    1.7110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9367    4.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193    1.3587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    5.2725    8.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725    7.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091    6.6018    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 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
  6 12  1  0  0  0  0
  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  6  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
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  1  0  0  0
 19 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  6  0  0  0
 23 29  1  0  0  0  0
 23 66  1  6  0  0  0
 24 30  1  0  0  0  0
 26 31  1  1  0  0  0
 26 32  1  0  0  0  0
 27 33  1  1  0  0  0
 27 32  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  1  0  0  0
 30 34  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  6  0  0  0
 34 39  1  0  0  0  0
 34 67  1  6  0  0  0
 35 40  1  0  0  0  0
 41 37  1  1  0  0  0
 39 42  1  0  0  0  0
 39 43  1  1  0  0  0
 40 44  1  6  0  0  0
 40 42  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 42 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
 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
 58 62  1  6  0  0  0
 60 63  1  1  0  0  0
 60 61  1  0  0  0  0
 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> (832)
1762

>  <Formula> (832)
C48H78O19

>  <MolWeight> (832)
959.12152

>  <Cat> (832)
S3616

>  <Name> (832)
Asiaticoside

>  <Synonyms> (832)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (832)
Others

>  <Form> (832)
free base

>  <CAS> (832)
16830-15-2

>  <URL> (832)
http://www.selleckchem.com/products/asiaticoside.html

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/07282111202D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.1810    2.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    4.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (833)
1765

>  <Formula> (833)
C5H12N2S2

>  <MolWeight> (833)
164.29218

>  <Cat> (833)
S3633

>  <Name> (833)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (833)
APDC, PDTC

>  <Target> (833)
NF-¦ÊB

>  <Form> (833)
ammonium salt

>  <CAS> (833)
5108-96-3

>  <URL> (833)
http://www.selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/07282111202D

 65 69  0  0  0  0  0  0  0  0999 V2000
   13.3576    6.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    4.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3576    5.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7147    4.8745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    4.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4287    3.4637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8752    9.1247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9289    5.5710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0894    6.9818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    3.4637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    7.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    2.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    7.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3216    7.6783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9289    6.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    5.5888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4287    4.8745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1074    9.8032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7147    3.4637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5720    7.6783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0894    5.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7863    9.8032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5720    9.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7863    6.9818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.5720    4.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0007    9.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0007    7.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2143    1.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0720   12.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361    6.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    5.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    6.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074   11.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7147    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3576    4.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    9.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8398   11.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3756   11.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9289    4.1959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5542    6.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9466    5.8568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7147    2.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8607    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
 13  1  2  0  0  0  0
 20  1  1  0  0  0  0
  2  3  1  0  0  0  0
 31  2  1  0  0  0  0
  2 49  1  1  0  0  0
  8  2  1  0  0  0  0
 34  3  1  0  0  0  0
  3 51  1  6  0  0  0
  4  8  1  0  0  0  0
 19  4  1  0  0  0  0
 33  4  1  0  0  0  0
  4 50  1  1  0  0  0
  5 10  1  0  0  0  0
 16  5  1  0  0  0  0
  5 22  1  1  0  0  0
  6 12  1  0  0  0  0
 17  6  1  0  0  0  0
  6 27  1  6  0  0  0
  7 11  1  0  0  0  0
  7 28  1  6  0  0  0
 18  7  1  0  0  0  0
  8 15  1  0  0  0  0
  8 59  1  6  0  0  0
  9 22  1  0  0  0  0
 11  9  1  0  0  0  0
 14  9  1  0  0  0  0
  9 62  1  1  0  0  0
 10 29  1  0  0  0  0
 12 10  1  0  0  0  0
 10 61  1  6  0  0  0
 15 13  1  0  0  0  0
 21 14  1  0  0  0  0
 14 44  1  1  0  0  0
 36 15  2  0  0  0  0
 16 46  1  6  0  0  0
 16 17  1  0  0  0  0
 17 45  1  1  0  0  0
 18 21  1  0  0  0  0
 18 47  1  1  0  0  0
 23 19  1  0  0  0  0
 19 63  1  6  0  0  0
 19 35  1  0  0  0  0
 25 20  1  0  0  0  0
 26 20  1  0  0  0  0
 20 60  1  6  0  0  0
 21 48  1  6  0  0  0
 55 23  1  0  0  0  0
 56 23  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  1  0  0  0
 24 57  1  6  0  0  0
 39 24  1  0  0  0  0
 37 26  1  0  0  0  0
 40 26  1  0  0  0  0
 26 58  1  1  0  0  0
 42 27  2  0  0  0  0
 52 27  1  0  0  0  0
 41 28  2  0  0  0  0
 53 28  1  0  0  0  0
 30 29  1  1  0  0  0
 30 38  1  0  0  0  0
 35 31  1  0  0  0  0
 43 32  2  0  0  0  0
 54 32  1  0  0  0  0
 38 33  1  0  0  0  0
 37 34  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (834)
1766

>  <Formula> (834)
C42H68N2O16

>  <MolWeight> (834)
856.99312

>  <Cat> (834)
S3622

>  <Name> (834)
Diammonium Glycyrrhizinate

>  <Synonyms> (834)
N/A

>  <Target> (834)
Others

>  <Form> (834)
ammonium salt 

>  <CAS> (834)
79165-06-3

>  <URL> (834)
http://www.selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3613 Scoparone.cdx
csChFnd80/07282111202D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8555    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (835)
1768

>  <Formula> (835)
C11H10O4

>  <MolWeight> (835)
206.1947

>  <Cat> (835)
S3613

>  <Name> (835)
Scoparone

>  <Synonyms> (835)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (835)
Others

>  <Form> (835)
free base

>  <CAS> (835)
120-08-1

>  <URL> (835)
http://www.selleckchem.com/products/scoparone.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7509    2.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    3.5533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5841    3.5548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0184    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    5.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    4.6475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4441    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    6.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    6.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    7.3991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    3.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
  9 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  2  0  0  0  0
  4 17  2  0  0  0  0
 13 18  1  6  0  0  0
  9 19  1  6  0  0  0
M  END
>  <Mol_ID> (836)
1769

>  <Formula> (836)
C15H18O2

>  <MolWeight> (836)
230.30222

>  <Cat> (836)
S3615

>  <Name> (836)
Dehydrocostus Lactone

>  <Synonyms> (836)
N/A

>  <Target> (836)
 IKK¦Â

>  <Form> (836)
free base

>  <CAS> (836)
477-43-0

>  <URL> (836)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/07282111202D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6085    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    6.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (837)
1771

>  <Formula> (837)
C9H10O4

>  <MolWeight> (837)
182.1733

>  <Cat> (837)
S3630

>  <Name> (837)
Methyl Vanillate

>  <Synonyms> (837)
N/A

>  <Target> (837)
Wnt/¦Â-Catenin

>  <Form> (837)
free base

>  <CAS> (837)
3943-74-6

>  <URL> (837)
http://www.selleckchem.com/products/methyl-vanillate.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/07282111202D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.8869    5.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    5.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8813    7.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    7.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450    5.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4631    1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    7.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    9.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (838)
1772

>  <Formula> (838)
C10H13N5O3

>  <MolWeight> (838)
251.24192

>  <Cat> (838)
S3610

>  <Name> (838)
Cordycepin

>  <Synonyms> (838)
N/A

>  <Target> (838)
Others

>  <Form> (838)
free base

>  <CAS> (838)
73-03-0

>  <URL> (838)
http://www.selleckchem.com/products/cordycepin.html

$$$$
S3621 Pazufloxacin (mesylate).cdx
csChFnd80/07282111202D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8378    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    4.8392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8312    5.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    4.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    3.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    5.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    3.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    6.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    7.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    6.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    9.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    9.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779    9.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    7.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    5.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829    1.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    1.0873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    3.8263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9874    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7891    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    5.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
  7 11  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 14  1  0  0  0  0
 11 17  2  0  0  0  0
  3 18  1  1  0  0  0
  9 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 10 20  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (839)
1773

>  <Formula> (839)
C17H19FN2O7S

>  <MolWeight> (839)
414.4053632

>  <Cat> (839)
S3621

>  <Name> (839)
Pazufloxacin mesylate

>  <Synonyms> (839)
T-3762, Pazucross

>  <Target> (839)
Antifection

>  <Form> (839)
methanesulfonate

>  <CAS> (839)
163680-77-1

>  <URL> (839)
http://www.selleckchem.com/products/pazufloxacin-mesylate.html

$$$$
S3624 Quinolinic acid.cdx
csChFnd80/07282111202D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (840)
1774

>  <Formula> (840)
C7H5NO4

>  <MolWeight> (840)
167.1189

>  <Cat> (840)
S3624

>  <Name> (840)
Quinolinic acid

>  <Synonyms> (840)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (840)
NMDAR

>  <Form> (840)
free base

>  <CAS> (840)
89-00-9

>  <URL> (840)
http://www.selleckchem.com/products/quinolinic-acid.html

$$$$
S3684 Methacholine chloride.cdx
csChFnd80/07282111202D

 12 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  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
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (841)
1778

>  <Formula> (841)
C8H18ClNO2

>  <MolWeight> (841)
195.68702

>  <Cat> (841)
S3684

>  <Name> (841)
Methacholine chloride

>  <Synonyms> (841)
Mecholyl chloride, Acetyl-¦Â-methylcholine chloride

>  <Target> (841)
muscarinic receptor

>  <Form> (841)
chloride

>  <CAS> (841)
62-51-1

>  <URL> (841)
http://www.selleckchem.com/products/methacholine-chloride.html

$$$$
S3732 Avibactam sodium.cdx
csChFnd80/07282111202D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.3123    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    0.5124    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
    1.2124    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    5.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    2.5401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    3.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    3.5301    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9612    3.5679    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.5498    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  7  6  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  0  0  0  0
  3 18  1  1  0  0  0
  2 19  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
>  <Mol_ID> (842)
1781

>  <Formula> (842)
C7H10N3NaO6S

>  <MolWeight> (842)
287.22557

>  <Cat> (842)
S3732

>  <Name> (842)
Avibactam sodium

>  <Synonyms> (842)
AVE-1330A, NXL104

>  <Target> (842)
 ¦Â-lactamase

>  <Form> (842)
sodium salt

>  <CAS> (842)
1192491-61-4

>  <URL> (842)
http://www.selleckchem.com/products/avibactam-sodium.html

$$$$
S3645 Kitasamycin.cdx
csChFnd80/07282111202D

 55 57  0  0  0  0  0  0  0  0999 V2000
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  1  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    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
    6.0622    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
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  3  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
    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    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
    7.2746    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
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0180    6.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    9.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
  6 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 23 24  2  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 30  1  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  9 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
>  <Mol_ID> (843)
1782

>  <Formula> (843)
C40H67NO14

>  <MolWeight> (843)
785.95828

>  <Cat> (843)
S3645

>  <Name> (843)
Kitasamycin

>  <Synonyms> (843)
leucomycin

>  <Target> (843)
Antifection

>  <Form> (843)
free base

>  <CAS> (843)
1392-21-8

>  <URL> (843)
http://www.selleckchem.com/products/kitasamycin.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/07282111202D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6420    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.7101    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
    7.2738    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  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
M  END
>  <Mol_ID> (844)
1784

>  <Formula> (844)
C9H6O3

>  <MolWeight> (844)
162.14214

>  <Cat> (844)
S3675

>  <Name> (844)
Umbelliferone

>  <Synonyms> (844)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (844)
Others

>  <Form> (844)
free base

>  <CAS> (844)
93-35-6

>  <URL> (844)
http://www.selleckchem.com/products/umbelliferone.html

$$$$
S3676 Carbendazim.cdx
csChFnd80/07282111202D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4531    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    2.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    1.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    3.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634    3.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (845)
1785

>  <Formula> (845)
C9H9N3O2

>  <MolWeight> (845)
191.18666

>  <Cat> (845)
S3676

>  <Name> (845)
Carbendazim

>  <Synonyms> (845)
Mercarzole, Carbendazole

>  <Target> (845)
Others

>  <Form> (845)
free base

>  <CAS> (845)
10605-21-7

>  <URL> (845)
http://www.selleckchem.com/products/carbendazim.html

$$$$
S3668 Thymopentin.cdx
csChFnd80/07282111202D

 48 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    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
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   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
   12.1244    5.6000    0.0000 C   0  0  2  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
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 O   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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    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
   18.1865    7.7000    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
   19.3990    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  0  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
   20.6114   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
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 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  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  2  0  0  0  0
 32 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
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 45 47  2  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <Mol_ID> (846)
1789

>  <Formula> (846)
C30H49N9O9

>  <MolWeight> (846)
679.76496

>  <Cat> (846)
S3668

>  <Name> (846)
Thymopentin

>  <Synonyms> (846)
TP5

>  <Target> (846)
Immunology & Inflammation related

>  <Form> (846)
free base

>  <CAS> (846)
69558-55-0

>  <URL> (846)
http://www.selleckchem.com/products/thymopentin.html

$$$$
S3670 Cefsulodin (sodium).cdx
csChFnd80/07282111202D

 38 40  0  0  0  0  0  0  0  0999 V2000
    8.7949    2.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.2722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0166    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699    2.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3725    4.2895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0203    4.9956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2752    2.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0166    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800    1.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3825    5.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2754    4.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4877    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8069    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2318    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0310    4.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6999    2.8247    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0410    5.9166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6686    3.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9068    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8784    4.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1146    2.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3463    4.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511    7.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556    6.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    8.6212    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.0984    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    6.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    3.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3108    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5207    4.2004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3108    6.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383    8.7140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4342    5.6249    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  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 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 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  1  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
  2 38  1  6  0  0  0
M  END
>  <Mol_ID> (847)
1790

>  <Formula> (847)
C22H19N4NaO8S2

>  <MolWeight> (847)
554.52803

>  <Cat> (847)
S3670

>  <Name> (847)
Cefsulodin sodium

>  <Synonyms> (847)
Sulcephalosporin

>  <Target> (847)
mPTPB

>  <Form> (847)
sodium salt

>  <CAS> (847)
52152-93-9

>  <URL> (847)
http://www.selleckchem.com/products/cefsulodin-sodium.html

$$$$
S3672 Cefonicid (sodium).cdx
csChFnd80/07282111202D

 38 39  0  0  0  0  0  0  0  0999 V2000
   15.9036   10.1746    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.2786    7.2579    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.7920    4.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0022    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2195    4.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2241    2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054    2.2529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811    2.9545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3877    2.9501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3832    4.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977    6.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2144    7.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7896    7.1563    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.4231    5.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6463    4.3684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9955    6.4602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3640    6.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    5.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1345    4.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8523    5.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9521    7.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2388    8.7640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8685    9.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6091    8.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5255   10.1343    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4021    5.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3970    1.9838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435    2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    3.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    1.3520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7051    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    3.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    3.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    1.6136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
  3  8  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 22  1  0  0  0  0
 16 21  1  0  0  0  0
 15 20  1  0  0  0  0
 14 15  1  0  0  0  0
  5 14  1  0  0  0  0
 10 26  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  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 36  1  0  0  0  0
 31 36  2  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  6  0  0  0
 27 28  1  0  0  0  0
  9 27  1  6  0  0  0
  8 38  1  1  0  0  0
M  END
>  <Mol_ID> (848)
1791

>  <Formula> (848)
C18H16N6Na2O8S3

>  <MolWeight> (848)
586.52958

>  <Cat> (848)
S3672

>  <Name> (848)
Cefonicid sodium

>  <Synonyms> (848)
Cefonicid sodium

>  <Target> (848)
Antifection

>  <Form> (848)
disodium salt

>  <CAS> (848)
61270-78-8

>  <URL> (848)
http://www.selleckchem.com/products/cefonicid-sodium.html

$$$$
S3665 Trolox.cdx
csChFnd80/07282111202D

 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
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    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
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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
  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> (849)
1793

>  <Formula> (849)
C14H18O4

>  <MolWeight> (849)
250.29032

>  <Cat> (849)
S3665

>  <Name> (849)
Trolox

>  <Synonyms> (849)
N/A

>  <Target> (849)
Vitamin

>  <Form> (849)
free base

>  <CAS> (849)
53188-07-1

>  <URL> (849)
http://www.selleckchem.com/products/trolox.html

$$$$
S3120 Doxepin hydrochloride.cdx
csChFnd80/07282111202D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    5.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    5.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    7.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    7.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    6.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    7.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    8.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    8.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    5.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5751    5.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8736    7.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382    7.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    1.3959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578    1.5490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  7 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
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (850)
1794

>  <Formula> (850)
C19H22ClNO

>  <MolWeight> (850)
315.83708

>  <Cat> (850)
S3120

>  <Name> (850)
Doxepin hydrochloride

>  <Synonyms> (850)
N/A

>  <Target> (850)
CYP2D6

>  <Form> (850)
hydrochloride

>  <CAS> (850)
1229-29-4

>  <URL> (850)
http://www.selleckchem.com/products/doxepin-hydrochloride-sinequan.html

$$$$
S3693 2,6-Dihydroxypurine.cdx
csChFnd80/07282111202D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (851)
1797

>  <Formula> (851)
C5H4N4O2

>  <MolWeight> (851)
152.11086

>  <Cat> (851)
S3693

>  <Name> (851)
2,6-Dihydroxypurine

>  <Synonyms> (851)
xanthine, Isoxanthine

>  <Target> (851)
Others

>  <Form> (851)
free base

>  <CAS> (851)
69-89-6

>  <URL> (851)
http://www.selleckchem.com/products/2-6-dihydroxypurine.html

$$$$
S3688 2,4-Diamino-6-hydroxypyrimidine.cdx
csChFnd80/07282111202D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (852)
1798

>  <Formula> (852)
C4H6N4O

>  <MolWeight> (852)
126.11664

>  <Cat> (852)
S3688

>  <Name> (852)
2,4-Diamino-6-hydroxypyrimidine

>  <Synonyms> (852)
DAHP

>  <Target> (852)
GTP cyclohydrolase I

>  <Form> (852)
free base

>  <CAS> (852)
20610

>  <URL> (852)
http://www.selleckchem.com/products/2-4-diamino-6-hydroxypyrimidine.html

$$$$
S3713 Moxidectin.cdx
csChFnd80/07282111202D

 48 52  0  0  0  0  0  0  0  0999 V2000
    8.4539   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6708    9.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4539    8.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4539   11.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1968   11.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8474   10.1377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2370    7.9647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6306   12.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8474   11.4615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1146    9.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202    8.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0632    6.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306   13.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834   10.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2637   10.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2327    8.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409    5.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4181   14.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   10.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409    4.3344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1108    6.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057   13.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   10.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    3.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3441    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   10.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    2.3286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6534    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773    5.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441    2.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    8.5932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5665    1.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1739    1.3993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7374    3.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    5.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269    1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    7.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    6.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202   11.4012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227    0.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   12.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5308    9.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6799   10.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0488   12.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6489    8.3520    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
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  1  0  0  0
  8 14  2  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 40  1  6  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 21 18  1  6  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  6  0  0  0
 26 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 41  1  6  0  0  0
 29 35  1  0  0  0  0
 29 36  2  0  0  0  0
 31 37  1  0  0  0  0
 31 34  1  0  0  0  0
 32 38  1  0  0  0  0
 33 35  1  0  0  0  0
 36 39  1  0  0  0  0
 38 39  2  0  0  0  0
 24 42  1  0  0  0  0
 16 43  1  0  0  0  0
 43 44  1  0  0  0  0
 10 45  1  6  0  0  0
 32 46  1  6  0  0  0
 34 47  1  1  0  0  0
 43 48  1  0  0  0  0
M  END
>  <Mol_ID> (853)
1799

>  <Formula> (853)
C37H53NO8

>  <MolWeight> (853)
639.81862

>  <Cat> (853)
S3713

>  <Name> (853)
Moxidectin

>  <Synonyms> (853)
milbemycin B

>  <Target> (853)
Antifection

>  <Form> (853)
free base

>  <CAS> (853)
113507-06-5

>  <URL> (853)
http://www.selleckchem.com/products/moxidectin.html

$$$$
S3726 Selexipag.cdx
csChFnd80/07282111202D

 35 37  0  0  0  0  0  0  0  0999 V2000
   15.7696    4.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    4.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7750    2.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9793    4.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1944    4.2650    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4991    3.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8898    5.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4096    3.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3447    4.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1296    4.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    4.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7048    4.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4950    4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    4.9232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    7.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    7.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    4.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    2.1139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    2.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    4.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    4.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    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  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  4  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
  9 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 20 23  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
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 24 29  2  0  0  0  0
 23 24  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  2  0  0  0  0
 22 30  1  0  0  0  0
 14 18  1  0  0  0  0
 13 14  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (854)
1802

>  <Formula> (854)
C26H32N4O4S

>  <MolWeight> (854)
496.62168

>  <Cat> (854)
S3726

>  <Name> (854)
Selexipag

>  <Synonyms> (854)
NS-304, ACT-293987

>  <Target> (854)
prostacyclin IP receptor

>  <Form> (854)
free base

>  <CAS> (854)
475086-01-2

>  <URL> (854)
http://www.selleckchem.com/products/selexipag.html

$$$$
S3728 Grazoprevir.cdx
csChFnd80/07282111202D

 54 60  0  0  0  0  0  0  0  0999 V2000
    7.4375    4.8927    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (855)
1803

>  <Formula> (855)
C38H50N6O9S

>  <MolWeight> (855)
766.9034

>  <Cat> (855)
S3728

>  <Name> (855)
Grazoprevir

>  <Synonyms> (855)
MK5172

>  <Target> (855)
Hepatitis C Virus NS3/4A Protease

>  <Form> (855)
free base

>  <CAS> (855)
1350514-68-9

>  <URL> (855)
http://www.selleckchem.com/products/grazoprevir.html

$$$$
S3636 Cefadroxil (hydrate).cdx
csChFnd80/07282111202D

 27 28  0  0  0  0  0  0  0  0999 V2000
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    9.7837    4.1728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.0432    4.8756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1837    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0432    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4000    1.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (856)
1807

>  <Formula> (856)
C16H19N3O6S

>  <MolWeight> (856)
381.40356

>  <Cat> (856)
S3636

>  <Name> (856)
Cefadroxil hydrate

>  <Synonyms> (856)
N/A

>  <Target> (856)
Antifection

>  <Form> (856)
hydrate

>  <CAS> (856)
66592-87-8

>  <URL> (856)
http://www.selleckchem.com/products/cefadroxil-hydrate.html

$$$$
S3637 Cefpirome (sulfate).cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (857)
1808

>  <Formula> (857)
C22H24N6O9S3

>  <MolWeight> (857)
612.65576

>  <Cat> (857)
S3637

>  <Name> (857)
Cefpirome sulfate

>  <Synonyms> (857)
N/A

>  <Target> (857)
Antifection

>  <Form> (857)
sulfate

>  <CAS> (857)
98753-19-6

>  <URL> (857)
http://www.selleckchem.com/products/cefpirome-sulfate.html

$$$$
S3638 Cefamandole (nafate).cdx
csChFnd80/07282111202D

 36 38  0  0  0  0  0  0  0  0999 V2000
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   11.1922    3.0056    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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M  END
>  <Mol_ID> (858)
1809

>  <Formula> (858)
C19H17N6NaO6S2

>  <MolWeight> (858)
512.49465

>  <Cat> (858)
S3638

>  <Synonyms> (858)
N/A

>  <Target> (858)
penicillin-binding proteins

>  <Form> (858)
sodium salt

>  <CAS> (858)
42540-40-9

>  <URL> (858)
http://www.selleckchem.com/products/cefamandole-nafate.html

$$$$
S3641 Osalmid.cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (859)
1811

>  <Formula> (859)
C13H11NO3

>  <MolWeight> (859)
229.23134

>  <Cat> (859)
S3641

>  <Name> (859)
Osalmid

>  <Synonyms> (859)
N/A

>  <Target> (859)
ribonucleotide reductase

>  <Form> (859)
free base

>  <CAS> (859)
526-18-1

>  <URL> (859)
http://www.selleckchem.com/products/osalmid.html

$$$$
S3644 Sulfamonomethoxine.cdx
csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (860)
1812

>  <Formula> (860)
C11H12N4O3S

>  <MolWeight> (860)
280.30298

>  <Cat> (860)
S3644

>  <Name> (860)
Sulfamonomethoxine

>  <Synonyms> (860)
N/A

>  <Target> (860)
Antifection

>  <Form> (860)
free base

>  <CAS> (860)
1220-83-3

>  <URL> (860)
http://www.selleckchem.com/products/sulfamonomethoxine.html

$$$$
S3648 Amlexanox.cdx
csChFnd80/07282111202D

 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
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    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
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    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
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M  END
>  <Mol_ID> (861)
1814

>  <Formula> (861)
C16H14N2O4

>  <MolWeight> (861)
298.29336

>  <Cat> (861)
S3648

>  <Name> (861)
Amlexanox

>  <Synonyms> (861)
AA-673, CHX-3673

>  <Target> (861)
TBK1,IKK-¦Å

>  <Form> (861)
free base

>  <CAS> (861)
68302-57-8

>  <URL> (861)
http://www.selleckchem.com/products/amlexanox.html

$$$$
S3651 4-Amino-5-imidazolecarboxamide.cdx
csChFnd80/07282111202D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.0885    2.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    3.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379    0.6656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    4.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (862)
1815

>  <Formula> (862)
C4H6N4O

>  <MolWeight> (862)
126.11664

>  <Cat> (862)
S3651

>  <Name> (862)
4-Amino-5-imidazolecarboxamide

>  <Synonyms> (862)
N/A

>  <Target> (862)
Others

>  <Form> (862)
free base

>  <CAS> (862)
360-97-4

>  <URL> (862)
http://www.selleckchem.com/products/4-amino-5-imidazolecarboxamide.html

$$$$
S3727 Vilanterol Trifenate.cdx
csChFnd80/07282111202D

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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (863)
1816

>  <Formula> (863)
C44H49Cl2NO7

>  <MolWeight> (863)
774.76836

>  <Cat> (863)
S3727

>  <Name> (863)
Vilanterol Trifenate

>  <Synonyms> (863)
GW642444M Trifenate

>  <Target> (863)
¦Â2-adrenoceptor

>  <Form> (863)
trifenatate

>  <CAS> (863)
503070-58-4

>  <URL> (863)
http://www.selleckchem.com/products/vilanterol-trifenate.html

$$$$
S3655 Cefepime (Dihydrochloride Monohydrate).cdx
csChFnd80/07282111202D

 36 36  0  0  0  0  0  0  0  0999 V2000
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    8.3107    4.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5236    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    4.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5241    4.8937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7408    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5236    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162    1.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7413    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9533    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5740    5.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (864)
1817

>  <Formula> (864)
C19H28Cl2N6O6S2

>  <MolWeight> (864)
571.49822

>  <Cat> (864)
S3655

>  <Name> (864)
Cefepime Dihydrochloride Monohydrate

>  <Synonyms> (864)
N/A

>  <Target> (864)
Antifection

>  <Form> (864)
dihydrochloride hydrate

>  <CAS> (864)
123171-59-5

>  <URL> (864)
http://www.selleckchem.com/products/cefepime-dihydrochloride-monohydrate.html

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/07282111202D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    3.6921    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    2.7560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0315    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    4.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 13  1  0  0  0  0
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 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (865)
1821

>  <Formula> (865)
C23H31FO6

>  <MolWeight> (865)
422.4870432

>  <Cat> (865)
S3659

>  <Name> (865)
Fludrocortisone acetate

>  <Synonyms> (865)
9¦Á-fluorocortisol acetate

>  <Target> (865)
others

>  <Form> (865)
free base

>  <CAS> (865)
514-36-3

>  <URL> (865)
http://www.selleckchem.com/products/fludrocortisone-acetate.html

$$$$
S3695 Cystamine dihydrochloride.cdx
csChFnd80/07282111202D

 10  7  0  0  0  0  0  0  0  0999 V2000
    5.3463    0.7971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
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  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (866)
1824

>  <Formula> (866)
C4H14Cl2N2S2

>  <MolWeight> (866)
225.20336

>  <Cat> (866)
S3695

>  <Name> (866)
Cystamine dihydrochloride

>  <Synonyms> (866)
Decarboxycystine dihydrochloride, 2-Aminoethyl disulfide dihydrochloride

>  <Target> (866)
Antifection

>  <Form> (866)
dihydrochloride

>  <CAS> (866)
56-17-7

>  <URL> (866)
http://www.selleckchem.com/products/cystamine-dihydrochloride.html

$$$$
S3711 Carbasalate Calcium.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (867)
1827

>  <Formula> (867)
C19H18CaN2O9

>  <MolWeight> (867)
458.43222

>  <Cat> (867)
S3711

>  <Name> (867)
Carbasalate Calcium

>  <Synonyms> (867)
Iromin, Alcacyl, Omegin, Rheomin, Solupsan

>  <Target> (867)
platelet aggregation

>  <Form> (867)
calcium salt

>  <CAS> (867)
5749-67-7

>  <URL> (867)
http://www.selleckchem.com/products/carbasalate-calcium.html

$$$$
S3705 Chlorobutanol.cdx
csChFnd80/07282111202D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (868)
1829

>  <Formula> (868)
C4H7Cl3O

>  <MolWeight> (868)
177.45678

>  <Cat> (868)
S3705

>  <Name> (868)
Chlorobutanol

>  <Synonyms> (868)
Chlorbutol, Chloreton, Chloretone, Chlortran|

>  <Target> (868)
Antifection

>  <Form> (868)
free base

>  <CAS> (868)
57-15-8

>  <URL> (868)
http://www.selleckchem.com/products/chlorobutanol.html

$$$$
S3714 Lifitegrast.cdx
csChFnd80/07282111202D

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 38 34  1  0  0  0  0
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M  END
>  <Mol_ID> (869)
1831

>  <Formula> (869)
C29H24Cl2N2O7S

>  <MolWeight> (869)
615.48106

>  <Cat> (869)
S3714

>  <Name> (869)
Lifitegrast

>  <Synonyms> (869)
SAR1118

>  <Target> (869)
Integrin

>  <Form> (869)
free base

>  <CAS> (869)
1025967-78-5

>  <URL> (869)
http://www.selleckchem.com/products/lifitegrast.html

$$$$
S3720 Elafibranor.cdx
csChFnd80/07282111202D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (870)
1834

>  <Formula> (870)
C22H24O4S

>  <MolWeight> (870)
384.48856

>  <Cat> (870)
S3720

>  <Name> (870)
Elafibranor

>  <Synonyms> (870)
GFT505

>  <Target> (870)
PPAR¦Á,PPAR¦Ä

>  <Form> (870)
free base

>  <CAS> (870)
923978-27-2

>  <URL> (870)
http://www.selleckchem.com/products/elafibranor.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/07282111202D

 65 73  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (871)
1837

>  <Formula> (871)
C49H54N8O8

>  <MolWeight> (871)
883.00186

>  <Cat> (871)
S3724

>  <Name> (871)
Velpatasvir

>  <Synonyms> (871)
GS-5816

>  <Target> (871)
NS5A

>  <Form> (871)
free base

>  <CAS> (871)
1377049-84-7

>  <URL> (871)
http://www.selleckchem.com/products/velpatasvir.html

$$$$
S3735 Umeclidinium bromide.cdx
csChFnd80/07282111202D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.0286    4.7164    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7215    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    5.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    6.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950    7.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454    6.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2476    6.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1596    6.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9621    3.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3324    3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3223    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6746    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8515    4.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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 20 25  2  0  0  0  0
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 26 27  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 19 26  1  0  0  0  0
 19 32  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (872)
1838

>  <Formula> (872)
C29H34BrNO2

>  <MolWeight> (872)
508.48976

>  <Cat> (872)
S3735

>  <Name> (872)
Umeclidinium bromide

>  <Synonyms> (872)
N/A

>  <Target> (872)
mAChR

>  <Form> (872)
bromide

>  <CAS> (872)
869113-09-7

>  <URL> (872)
http://www.selleckchem.com/products/umeclidinium-bromide.html

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/07282111202D

 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
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   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
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   15.7840    7.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9977    6.3502    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   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
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (873)
1839

>  <Formula> (873)
C17H17N3Na2O8

>  <MolWeight> (873)
437.31172

>  <Cat> (873)
S3745

>  <Name> (873)
Balsalazide disodium

>  <Synonyms> (873)
N/A

>  <Target> (873)
Immunology & Inflammation related

>  <Form> (873)
disodium salt dihydrate

>  <CAS> (873)
150399-21-6

>  <URL> (873)
http://www.selleckchem.com/products/balsalazide-disodium.html

$$$$
S3746 Lumefantrine.cdx
csChFnd80/07282111202D

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.2154    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239    6.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874    5.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3525    5.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239    6.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902    7.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    8.7299    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8638    7.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170    4.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201    7.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7211    4.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7882    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   10.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9698    7.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    9.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   10.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
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  2  5  1  0  0  0  0
 10  3  1  0  0  0  0
  5  4  2  0  0  0  0
 12  4  1  0  0  0  0
  9  5  1  0  0  0  0
  8  6  1  0  0  0  0
  6 11  2  0  0  0  0
 15  7  1  0  0  0  0
 14  8  1  0  0  0  0
 20  8  1  0  0  0  0
 18  9  2  0  0  0  0
 13 10  2  0  0  0  0
 11 13  1  0  0  0  0
 17 12  2  0  0  0  0
 21 13  1  0  0  0  0
 16 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 15  2  0  0  0  0
 28 16  1  0  0  0  0
 29 16  1  0  0  0  0
 22 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 27  2  0  0  0  0
 23 19  1  0  0  0  0
 26 19  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 31 28  1  0  0  0  0
 30 29  1  0  0  0  0
 33 30  1  0  0  0  0
 32 31  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  1  0  0  0  0
M  END
>  <Mol_ID> (874)
1840

>  <Formula> (874)
C30H32Cl3NO

>  <MolWeight> (874)
528.94018

>  <Cat> (874)
S3746

>  <Name> (874)
Lumefantrine

>  <Synonyms> (874)
benflumetol

>  <Target> (874)
Antifection

>  <Form> (874)
free base

>  <CAS> (874)
82186-77-4

>  <URL> (874)
http://www.selleckchem.com/products/lumefantrine.html

$$$$
S3689 Ethidium bromide.cdx
csChFnd80/07282111202D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  3  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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    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
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    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
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8585    0.0000 Br  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  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 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (875)
1842

>  <Formula> (875)
C21H20BrN3

>  <MolWeight> (875)
394.3076

>  <Cat> (875)
S3689

>  <Name> (875)
Ethidium bromide

>  <Synonyms> (875)
Homidium bromide, EtBr, EB

>  <Target> (875)
Others

>  <Form> (875)
bromide

>  <CAS> (875)
1239-45-8

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

$$$$
S3707 Ethopabate.cdx
csChFnd80/07282111202D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    5.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    5.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    6.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    5.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8095    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
    6.0575    6.3020    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
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 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
M  END
>  <Mol_ID> (876)
1844

>  <Formula> (876)
C12H15NO4

>  <MolWeight> (876)
237.2518

>  <Cat> (876)
S3707

>  <Name> (876)
Ethopabate

>  <Synonyms> (876)
Ethyl pabate

>  <Target> (876)
Antifection

>  <Form> (876)
free base

>  <CAS> (876)
21704

>  <URL> (876)
http://www.selleckchem.com/products/ethopabate.html

$$$$
S3708 Sulfachloropyridazine.cdx
csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    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
    6.0622    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (877)
1845

>  <Formula> (877)
C10H9ClN4O2S

>  <MolWeight> (877)
284.72206

>  <Cat> (877)
S3708

>  <Name> (877)
Sulfachloropyridazine

>  <Synonyms> (877)
N/A

>  <Target> (877)
Antifection

>  <Form> (877)
free base

>  <CAS> (877)
80-32-0

>  <URL> (877)
http://www.selleckchem.com/products/sulfachloropyridazine.html

$$$$
S3709 Furagin.cdx
csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3854    2.7360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    1.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    3.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741    3.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    2.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    4.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922    2.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1990    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    2.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669    4.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1548    4.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7112    2.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8548    5.4639    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.1546    6.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2544    5.4639    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (878)
1846

>  <Formula> (878)
C10H8N4O5

>  <MolWeight> (878)
264.19432

>  <Cat> (878)
S3709

>  <Name> (878)
Furagin

>  <Synonyms> (878)
NF-416, F-35, Akritoin, Furazidin, Furazidine

>  <Target> (878)
Antifection

>  <Form> (878)
free base

>  <CAS> (878)
1672-88-4

>  <URL> (878)
http://www.selleckchem.com/products/furagin.html

$$$$
S3739 Calcipotriene.cdx
csChFnd80/07282111202D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2150    0.7015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4274    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6424    2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    8.8379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9607    7.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    6.9999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6246    6.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    8.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    9.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071    8.4018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9562    9.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366   11.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728   10.1691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9255   10.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144    9.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2671    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6309   11.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2560    8.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6170    7.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6079    8.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    5.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    9.5379    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
  1  6  1  0  0  0  0
  1  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  0  0  0  0
 26 28  1  0  0  0  0
 12 23  1  0  0  0  0
 11 16  2  0  0  0  0
  5 10  2  0  0  0  0
 15 31  1  6  0  0  0
 12 32  1  6  0  0  0
M  END
>  <Mol_ID> (879)
1848

>  <Formula> (879)
C27H40O3

>  <MolWeight> (879)
412.6047

>  <Cat> (879)
S3739

>  <Name> (879)
Calcipotriene

>  <Synonyms> (879)
Calcipotriol

>  <Target> (879)
Others

>  <Form> (879)
free base

>  <CAS> (879)
112965-21-6

>  <URL> (879)
http://www.selleckchem.com/products/calcipotriene.html

$$$$
S3685 4-Biphenylacetic acid.cdx
csChFnd80/07282111202D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1003    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5003    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  1  7  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (880)
1850

>  <Formula> (880)
C14H12O2

>  <MolWeight> (880)
212.24388

>  <Cat> (880)
S3685

>  <Name> (880)
4-Biphenylacetic acid

>  <Synonyms> (880)
BPA

>  <Target> (880)
Immunology & Inflammation related

>  <Form> (880)
free base

>  <CAS> (880)
5728-52-9

>  <URL> (880)
http://www.selleckchem.com/products/4-biphenylacetic-acid.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/07282111202D

 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> (881)
1851

>  <Formula> (881)
C6H14ClNO5

>  <MolWeight> (881)
215.63206

>  <Cat> (881)
S3694

>  <Name> (881)
Glucosamine hydrochloride

>  <Synonyms> (881)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (881)
Others

>  <Form> (881)
hydrochloride

>  <CAS> (881)
66-84-2

>  <URL> (881)
http://www.selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/07282111202D

 39 41  0  0  0  0  0  0  0  0999 V2000
    6.0596    2.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507    4.0850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7430    4.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124    2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    2.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0596    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    5.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    6.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    4.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    5.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    5.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5430    4.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2430    3.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430    6.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554    4.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    6.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    7.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    7.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    9.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430   10.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   11.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306    9.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0554   10.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    5.9223    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6652    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    8.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    8.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479    7.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    5.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    9.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    2.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949    0.8829    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
  1  6  1  0  0  0  0
  1  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 19 20  1  0  0  0  0
 13 19  1  1  0  0  0
  3 12  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
 28 31  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 32 33  1  0  0  0  0
 27 32  1  0  0  0  0
 29 37  1  0  0  0  0
  9 27  1  0  0  0  0
  1 38  1  1  0  0  0
  5 39  1  1  0  0  0
M  END
>  <Mol_ID> (882)
1852

>  <Formula> (882)
C27H45N5O5

>  <MolWeight> (882)
519.6767

>  <Cat> (882)
S3733

>  <Name> (882)
Boceprevir

>  <Synonyms> (882)
N/A

>  <Target> (882)
hepatitis C virus (HCV) protease

>  <Form> (882)
free base

>  <CAS> (882)
394730-60-0

>  <URL> (882)
http://www.selleckchem.com/products/boceprevir.html

$$$$
S3679 Flavanone.cdx
csChFnd80/07282111202D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4279    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0004    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (883)
1853

>  <Formula> (883)
C15H12O2

>  <MolWeight> (883)
224.25458

>  <Cat> (883)
S3679

>  <Name> (883)
Flavanone

>  <Synonyms> (883)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (883)
Others

>  <Form> (883)
free base

>  <CAS> (883)
487-26-3

>  <URL> (883)
http://www.selleckchem.com/products/flavanone.html

$$$$
S3680 NLRP3 Inflammasome Inhibitor I.cdx
csChFnd80/07282111202D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    5.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  2  0  0  0  0
  6 24  1  0  0  0  0
M  END
>  <Mol_ID> (884)
1854

>  <Formula> (884)
C16H17ClN2O4S

>  <MolWeight> (884)
368.83518

>  <Cat> (884)
S3680

>  <Name> (884)
NLRP3 Inflammasome Inhibitor I

>  <Synonyms> (884)
N/A

>  <Target> (884)
NLRP3 inflammasome

>  <Form> (884)
free base

>  <CAS> (884)
16673-34-0

>  <URL> (884)
http://www.selleckchem.com/products/nlrp3-Inflammasome-inhibitor-i.html

$$$$
S3628 BHQ.cdx
csChFnd80/07282111202D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    2.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    1.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    3.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (885)
1856

>  <Formula> (885)
C14H22O2

>  <MolWeight> (885)
222.32328

>  <Cat> (885)
S3628

>  <Name> (885)
BHQ

>  <Synonyms> (885)
2,5-di-t-butyl-1,4-benzohydroquinone

>  <Target> (885)
SERCA

>  <Form> (885)
free base

>  <CAS> (885)
88-58-4

>  <URL> (885)
http://www.selleckchem.com/products/bhq.html

$$$$
S3741 Benznidazole.cdx
csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9726    1.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    3.6202    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    4.6102    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6010    2.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    0.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0238    2.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0238    3.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2352    1.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2357    4.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4482    2.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4479    3.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 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> (886)
1864

>  <Formula> (886)
C12H12N4O3

>  <MolWeight> (886)
260.24868

>  <Cat> (886)
S3741

>  <Name> (886)
Benznidazole

>  <Synonyms> (886)
Radanil

>  <Target> (886)
Antifection

>  <Form> (886)
free base

>  <CAS> (886)
22994-85-0

>  <URL> (886)
http://www.selleckchem.com/products/benznidazole.html

$$$$
Colchicine.cdx
csChFnd80/07282111202D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2363    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    5.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    5.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    7.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.8729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    2.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
  7 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  1  0  0  0  0
 16  8  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
  9 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (887)
1865

>  <Formula> (887)
C22H25NO6

>  <MolWeight> (887)
399.437

>  <Cat> (887)
S2284

>  <Name> (887)
Colchicine

>  <Synonyms> (887)
Colchineos, Colchisol, Colcin

>  <Target> (887)
Microtubule Associated inhibitor 

>  <Form> (887)
free base

>  <CAS> (887)
64-86-8

>  <URL> (887)
http://www.selleckchem.com/products/colchicine.html

$$$$
S3666 Ilaprazole.cdx
csChFnd80/07282111202D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.8497    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    3.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1813    1.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806    3.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038    2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4038    2.4240    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1042    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034    3.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5042    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6038    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5034    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6046    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3042    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3034    3.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7034    3.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    3.8193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    5.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    5.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
  9 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 22  1  0  0  0  0
M  END
>  <Mol_ID> (888)
1868

>  <Formula> (888)
C19H18N4O2S

>  <MolWeight> (888)
366.43682

>  <Cat> (888)
S3666

>  <Name> (888)
Ilaprazole

>  <Synonyms> (888)
IY-81149

>  <Target> (888)
Proton pump,TOPK 

>  <Form> (888)
free base

>  <CAS> (888)
172152-36-2

>  <URL> (888)
http://www.selleckchem.com/products/ilaprazole.html

$$$$
S4759 p-Coumaric Acid.cdx
csChFnd80/07282111202D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.7000    1.2124    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
    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    2.4249    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
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (889)
1871

>  <Formula> (889)
C9H8O3

>  <MolWeight> (889)
164.15802

>  <Cat> (889)
S4759

>  <Name> (889)
p-Coumaric Acid

>  <Synonyms> (889)
4-Hydroxycinnamic acid, P-Hydroxycinnamic acid, 4-Coumaric acid, Trans-p-Coumaric acid

>  <Target> (889)
Antifection

>  <Form> (889)
free base

>  <CAS> (889)
501-98-4

>  <URL> (889)
http://www.selleckchem.com/products/p-coumaric-acid.html

$$$$
S3686 Thioisonicotinamide.cdx
csChFnd80/07282111202D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    4.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    4.9065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (890)
1872

>  <Formula> (890)
C6H6N2S

>  <MolWeight> (890)
138.19024

>  <Cat> (890)
S3686

>  <Name> (890)
Thioisonicotinamide

>  <Synonyms> (890)
Pyridine-4-carbothioamide, Isothionicotinamide, 4-Pyridylthiocarboxamide

>  <Target> (890)
Others

>  <Form> (890)
free base

>  <CAS> (890)
2196-13-6

>  <URL> (890)
http://www.selleckchem.com/products/thioisonicotinamide.html

$$$$
S4758 Crocin.cdx
csChFnd80/07282111202D

 68 71  0  0  0  0  0  0  0  0999 V2000
    7.2378   10.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2182    9.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   11.1579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0413    8.4734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4433   12.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436   10.5636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0980   12.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    9.1160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0459    7.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6560   13.2848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289   11.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    8.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    6.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525   12.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6632   14.6497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6210    7.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    4.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0012   13.3071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9249   15.3170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4484   15.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109    6.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0588   14.5693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2159   12.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9890   16.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    4.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3054   15.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2206   11.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    2.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    0.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9095    2.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3344    2.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3298    4.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    2.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399    5.0016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7281    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    6.3650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9899    4.8889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8658    6.9552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3537    7.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1999    6.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6276    4.1977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   23.1332    4.1248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9298    6.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0536    2.7454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 46 48  1  0  0  0  0
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 48 51  1  1  0  0  0
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 49 53  1  1  0  0  0
 49 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  6  0  0  0
 56 54  1  1  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
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 41 68  1  0  0  0  0
M  END
>  <Mol_ID> (891)
1873

>  <Formula> (891)
C44H64O24

>  <MolWeight> (891)
976.96456

>  <Cat> (891)
S4758

>  <Name> (891)
Crocin

>  <Synonyms> (891)
Alpha-Crocin, Gardenia Yellow

>  <Target> (891)
Others

>  <Form> (891)
free base

>  <CAS> (891)
42553-65-1

>  <URL> (891)
http://www.selleckchem.com/products/crocin.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (892)
1874

>  <Formula> (892)
C26H45NO6S

>  <MolWeight> (892)
499.7036

>  <Cat> (892)
S3654

>  <Name> (892)
Tauroursodeoxycholic Acid

>  <Synonyms> (892)
N/A

>  <Target> (892)
Others

>  <Form> (892)
free base

>  <CAS> (892)
14605-22-2

>  <URL> (892)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/07282111202D

 23 24  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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   14.5492    0.0000    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
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (893)
1875

>  <Formula> (893)
C19H16O4

>  <MolWeight> (893)
308.32794

>  <Cat> (893)
S3938

>  <Name> (893)
Bisdemethoxycurcumin

>  <Synonyms> (893)
N/A

>  <Target> (893)
Others

>  <Form> (893)
free base

>  <CAS> (893)
33171-05-0

>  <URL> (893)
http://www.selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3939 4'-Methoxyresveratrol.cdx
csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
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 16  9  1  0  0  0  0
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 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (894)
1876

>  <Formula> (894)
C15H14O3

>  <MolWeight> (894)
242.26986

>  <Cat> (894)
S3939

>  <Name> (894)
4'-Methoxyresveratrol

>  <Synonyms> (894)
N/A

>  <Target> (894)
Others

>  <Form> (894)
free base

>  <CAS> (894)
33626-08-3

>  <URL> (894)
http://www.selleckchem.com/products/4-methoxyresveratrol.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/07282111202D

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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 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> (895)
1878

>  <Formula> (895)
C15H12O4

>  <MolWeight> (895)
256.25338

>  <Cat> (895)
S3941

>  <Name> (895)
Pinocembrin

>  <Synonyms> (895)
Pinocembrin

>  <Target> (895)
Antifection

>  <Form> (895)
free base

>  <CAS> (895)
480-39-7

>  <URL> (895)
http://www.selleckchem.com/products/pinocembrin.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/07282111202D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (896)
1879

>  <Formula> (896)
C16H14O4

>  <MolWeight> (896)
270.27996

>  <Cat> (896)
S3867

>  <Name> (896)
Cardamoni

>  <Synonyms> (896)
Alpinetin chalcone, cardamomin

>  <Target> (896)
NF-¦ÊB,Calcium Channel

>  <Form> (896)
free base

>  <CAS> (896)
 19309-14-9

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/07282111202D

 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> (897)
1880

>  <Formula> (897)
C11H12O5

>  <MolWeight> (897)
224.20998

>  <Cat> (897)
S3981

>  <Name> (897)
Sinapinic Acid

>  <Synonyms> (897)
Sinapic acid

>  <Target> (897)
Others

>  <Form> (897)
free base

>  <CAS> (897)
530-59-6

>  <URL> (897)
http://www.selleckchem.com/products/sinapinic-acid.html

$$$$
S3983 Caryophyllene oxide.cdx
csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.9962    4.3655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4693    3.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4087    4.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    5.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    3.7682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4225    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    2.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1307    3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    4.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3953    2.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    5.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.0067    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  3  1  0  0  0  0
  2 17  1  1  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  1  0  0  0
 10 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  6  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (898)
1881

>  <Formula> (898)
C15H24O

>  <MolWeight> (898)
220.35046

>  <Cat> (898)
S3983

>  <Name> (898)
Caryophyllene oxide

>  <Synonyms> (898)
N/A

>  <Target> (898)
Others

>  <Form> (898)
free base

>  <CAS> (898)
1139-30-6

>  <URL> (898)
http://www.selleckchem.com/products/caryophyllene-oxide.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/07282111202D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  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
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (899)
1882

>  <Formula> (899)
C18H22O4

>  <MolWeight> (899)
302.36488

>  <Cat> (899)
S3984

>  <Name> (899)
Nordihydroguaiaretic acid

>  <Synonyms> (899)
N/A

>  <Target> (899)
lipoxygenase

>  <Form> (899)
free base

>  <CAS> (899)
500-38-9

>  <URL> (899)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3959 (+)-Borneol.cdx
csChFnd80/07282111202D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (900)
1883

>  <Formula> (900)
C10H18O

>  <MolWeight> (900)
154.24932

>  <Cat> (900)
S3959

>  <Name> (900)
(+)-Borneol

>  <Synonyms> (900)
N/A

>  <Target> (900)
Others

>  <Form> (900)
free base

>  <CAS> (900)
464-43-7

>  <URL> (900)
http://www.selleckchem.com/products/positive-rotation-borneol.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/07282111202D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (901)
1884

>  <Formula> (901)
C8H12N2

>  <MolWeight> (901)
136.19428

>  <Cat> (901)
S3956

>  <Name> (901)
Tetramethylpyrazine

>  <Synonyms> (901)
ligustrazine

>  <Target> (901)
PDE

>  <Form> (901)
free base

>  <CAS> (901)
1124-11-4

>  <URL> (901)
http://www.selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/07282111202D

 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
    4.8858    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    4.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    4.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    3.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    5.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    5.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    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  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> (902)
1890

>  <Formula> (902)
C13H13ClN2O

>  <MolWeight> (902)
248.70812

>  <Cat> (902)
S3817

>  <Name> (902)
Harmine hydrochloride

>  <Synonyms> (902)
telepathine hydrochloride

>  <Target> (902)
DYRK1A,MNB,DYRK1B,DYRK2

>  <Form> (902)
hydrochloride

>  <CAS> (902)
343-27-1

>  <URL> (902)
http://www.selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/07282111202D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.9215    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    6.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    4.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    7.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    8.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    6.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    7.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    2.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    5.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    5.0541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1881    9.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    8.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984    6.4541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8430    0.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   10.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    9.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   11.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5907    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (903)
1893

>  <Formula> (903)
C24H32O6

>  <MolWeight> (903)
416.50728

>  <Cat> (903)
S3822

>  <Name> (903)
Schisandrin A

>  <Synonyms> (903)
Deoxyschizandrin, Wuweizisu A

>  <Target> (903)
AdipoR2

>  <Form> (903)
free base

>  <CAS> (903)
61281-38-7

>  <URL> (903)
http://www.selleckchem.com/products/schisandrin-a.html

$$$$
S3823 Schizandrol A.cdx
csChFnd80/07282111202D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.9063    5.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    6.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    4.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    7.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    6.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222    2.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831    3.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    5.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083    7.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    8.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    5.0292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8290    2.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    5.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    9.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    6.4292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8569    8.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    0.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9802    3.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6402    5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599    1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   10.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    6.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    9.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   11.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  1  0  0  0
 16 25  1  6  0  0  0
 16 20  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  6  0  0  0
 21 29  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (904)
1894

>  <Formula> (904)
C24H32O7

>  <MolWeight> (904)
432.50668

>  <Cat> (904)
S3823

>  <Name> (904)
Schizandrol A

>  <Synonyms> (904)
N/A

>  <Target> (904)
Others

>  <Form> (904)
free base

>  <CAS> (904)
7432-28-2

>  <URL> (904)
http://www.selleckchem.com/products/schizandrol-a.html

$$$$
S3824 Quercitrin.cdx
csChFnd80/07282111202D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    6.9967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    8.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2821    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9138    6.9902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9175    8.3902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7107   10.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1318    9.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 26 31  1  6  0  0  0
 26 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (905)
1895

>  <Formula> (905)
C21H20O11

>  <MolWeight> (905)
448.3769

>  <Cat> (905)
S3824

>  <Name> (905)
Quercitrin

>  <Synonyms> (905)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (905)
Others

>  <Form> (905)
free base

>  <CAS> (905)
522-12-3

>  <URL> (905)
http://www.selleckchem.com/products/quercitrin.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6525    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    4.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (906)
1897

>  <Formula> (906)
C8H10O3

>  <MolWeight> (906)
154.1632

>  <Cat> (906)
S3826

>  <Name> (906)
Hydroxytyrosol

>  <Synonyms> (906)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol

>  <Target> (906)
Others

>  <Form> (906)
free base

>  <CAS> (906)
10597-60-1

>  <URL> (906)
http://www.selleckchem.com/products/hydroxytyrosol.html

$$$$
S3827 Royal jelly acid.cdx
csChFnd80/07282111202D

 13 12  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (907)
1898

>  <Formula> (907)
C10H18O3

>  <MolWeight> (907)
186.24812

>  <Cat> (907)
S3827

>  <Name> (907)
Royal jelly acid

>  <Synonyms> (907)
10-Hydroxy-trans-2-decenoic acid, 10H2DA|

>  <Target> (907)
Others

>  <Form> (907)
free base

>  <CAS> (907)
14113-05-4

>  <URL> (907)
http://www.selleckchem.com/products/royal-jelly-acid.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/07282111202D

 20 22  0  0  0  0  0  0  0  0999 V2000
    7.2875    3.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    2.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0693    4.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    3.4452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4311    3.4452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4311    2.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6549    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    0.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    0.7319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 11  1  2  0  0  0  0
  3  2  1  0  0  0  0
 12  2  2  0  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  6  0  0  0
 13 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (908)
1900

>  <Formula> (908)
C15H20O2

>  <MolWeight> (908)
232.3181

>  <Cat> (908)
S3829

>  <Name> (908)
Isoalantolactone

>  <Synonyms> (908)
N/A

>  <Target> (908)
Others

>  <CAS> (908)
470-17-7

>  <URL> (908)
http://www.selleckchem.com/products/isoalantolactone.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/07282111202D

 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> (909)
1901

>  <Formula> (909)
C30H18O10

>  <MolWeight> (909)
538.45792

>  <Cat> (909)
S3833

>  <Name> (909)
Amentoflavone

>  <Synonyms> (909)
Didemethyl Ginkgetin

>  <Target> (909)
Others

>  <Form> (909)
free base

>  <CAS> (909)
1617-53-4

>  <URL> (909)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3834 Astaxanthin.cdx
csChFnd80/07282111202D

 44 45  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1948    6.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2949    4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    4.8156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3109    2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    5.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 42  1  0  0  0  0
 42 44  1  6  0  0  0
M  END
>  <Mol_ID> (910)
1902

>  <Formula> (910)
C40H52O4

>  <MolWeight> (910)
596.83848

>  <Cat> (910)
S3834

>  <Name> (910)
Astaxanthin

>  <Synonyms> (910)
¦Â-Carotene-4,4'-dione, trans-Astaxanthin

>  <Target> (910)
Others

>  <Form> (910)
free base

>  <CAS> (910)
472-61-7

>  <URL> (910)
http://www.selleckchem.com/products/astaxanthin.html

$$$$
S3835 Loganin.cdx
csChFnd80/07282111202D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    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
    1.2954    7.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870   10.7655    0.0000 C   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
    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
    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
    4.7034    5.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  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  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  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  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (911)
1903

>  <Formula> (911)
C17H26O10

>  <MolWeight> (911)
390.38234

>  <Cat> (911)
S3835

>  <Name> (911)
Loganin

>  <Synonyms> (911)
Loganoside

>  <Target> (911)
AChE,BACE1,BChE

>  <Form> (911)
free base

>  <CAS> (911)
18524-94-2

>  <URL> (911)
http://www.selleckchem.com/products/loganin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/07282111202D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.8540    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    4.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9162    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1287    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    4.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (912)
1904

>  <Formula> (912)
C17H26O4

>  <MolWeight> (912)
294.38594

>  <Cat> (912)
S3836

>  <Name> (912)
6-Gingerol

>  <Synonyms> (912)
CI-1011

>  <Target> (912)
CYP2C9,ACAT,CYP1A2,CYP2C19

>  <Form> (912)
free base

>  <CAS> (912)
23513-14-6

>  <URL> (912)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/07282111202D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0439    4.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8345    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    3.4901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0439    5.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712    6.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    4.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    6.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    4.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117    2.7724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (913)
1905

>  <Formula> (913)
C20H28O4

>  <MolWeight> (913)
332.43392

>  <Cat> (913)
S3838

>  <Name> (913)
Carnosic acid

>  <Synonyms> (913)
salvin

>  <Target> (913)
Others

>  <Form> (913)
free base

>  <CAS> (913)
639426

>  <URL> (913)
http://www.selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/07282111202D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  1  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
>  <Mol_ID> (914)
1906

>  <Formula> (914)
C27H30O10

>  <MolWeight> (914)
514.5211

>  <Cat> (914)
S3840

>  <Name> (914)
Baohuoside I

>  <Synonyms> (914)
Icariside II

>  <Target> (914)
ROS

>  <CAS> (914)
113558-15-9

>  <URL> (914)
http://www.selleckchem.com/products/baohuoside-i.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/07282111202D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4855    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6979    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    4.9065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2159    2.8033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4221    6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    7.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (915)
1907

>  <Formula> (915)
C17H24O9

>  <MolWeight> (915)
372.36706

>  <Cat> (915)
S3841

>  <Name> (915)
Eleutheroside B

>  <Synonyms> (915)
syringin, Syringoside, Lilacin

>  <Target> (915)
Others

>  <Form> (915)
free base

>  <CAS> (915)
118-34-3

>  <URL> (915)
http://www.selleckchem.com/products/eleutheroside-b.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/07282111202D

 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> (916)
1908

>  <Formula> (916)
C21H20O12

>  <MolWeight> (916)
464.3763

>  <Cat> (916)
S3842

>  <Name> (916)
Isoquercitrin

>  <Synonyms> (916)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (916)
Wnt/¦Â-catenin

>  <Form> (916)
free base

>  <CAS> (916)
482-35-9

>  <URL> (916)
http://www.selleckchem.com/products/isoquercitrin.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/07282111202D

 47 52  0  0  0  0  0  0  0  0999 V2000
   14.5413    4.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3308    4.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7557    4.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3271    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    2.8328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1165    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9662    4.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7595    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7481    7.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1239    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9624    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2988    4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1163    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9096    2.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0267    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2926    6.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1050    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6970    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7217    8.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.7821    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4810    4.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5193    9.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8880   10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   11.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6856   11.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3774   12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7519    5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6449    7.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 15 22  1  0  0  0  0
 17 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  6  0  0  0
  3 46  1  1  0  0  0
 20 47  1  6  0  0  0
M  END
>  <Mol_ID> (917)
1909

>  <Formula> (917)
C40H58O4

>  <MolWeight> (917)
602.88612

>  <Cat> (917)
S3957

>  <Name> (917)
Gamma-Oryzanol

>  <Synonyms> (917)
N/A

>  <Target> (917)
Others

>  <Form> (917)
free base

>  <CAS> (917)
11042-64-1

>  <URL> (917)
http://www.selleckchem.com/products/gamma-oryzanol.html

$$$$
S3968 Histamine.cdx
csChFnd80/07282111202D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (918)
1911

>  <Formula> (918)
C5H9N3

>  <MolWeight> (918)
111.14506

>  <Cat> (918)
S3968

>  <Name> (918)
Histamine

>  <Synonyms> (918)
N/A

>  <Target> (918)
Histamine receptor

>  <Form> (918)
free base

>  <CAS> (918)
51-45-6

>  <URL> (918)
http://www.selleckchem.com/products/histamine.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/07282111202D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0606    5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6155    4.5793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    5.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0155    4.5803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6145    5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    3.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    7.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    5.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    7.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3471    4.6019    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  5  2  0  0  0  0
  4  2  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  2  0  0  0  0
 18  4  2  0  0  0  0
 21  5  1  0  0  0  0
  8  6  1  0  0  0  0
 19  6  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
 20  8  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 22 11  1  0  0  0  0
 15 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 15 23  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (919)
1912

>  <Formula> (919)
C19H17NaO6S

>  <MolWeight> (919)
396.38945

>  <Cat> (919)
S3766

>  <Name> (919)
Tanshinone IIA sulfonate (sodium)

>  <Synonyms> (919)
N/A

>  <Target> (919)
CYP3A4

>  <Form> (919)
sodium salt

>  <CAS> (919)
69659-80-9

>  <URL> (919)
http://www.selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3771 Stachydrine.cdx
csChFnd80/07282111202D

 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> (920)
1914

>  <Formula> (920)
C7H13NO2

>  <MolWeight> (920)
143.18362

>  <Cat> (920)
S3771

>  <Name> (920)
Stachydrine

>  <Synonyms> (920)
	Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (920)
Others

>  <Form> (920)
inner salt

>  <CAS> (920)
471-87-4

>  <URL> (920)
http://www.selleckchem.com/products/stachydrine.html

$$$$
S3773 Tyrosol.cdx
csChFnd80/07282111202D

 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
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  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> (921)
1915

>  <Formula> (921)
C8H10O2

>  <MolWeight> (921)
138.1638

>  <Cat> (921)
S3773

>  <Name> (921)
Tyrosol

>  <Synonyms> (921)
4-Hydroxyphenylethanol, 4-Hydroxyphenethyl alcohol, 2-(4-Hydroxyphenyl)ethanol

>  <Target> (921)
Others

>  <Form> (921)
free base

>  <CAS> (921)
501-94-0

>  <URL> (921)
http://www.selleckchem.com/products/tyrosol.html

$$$$
S3774 Dehydroandrographolide Succinate Potasium Salt.cdx
csChFnd80/07282111202D

 40 41  0  0  0  0  0  0  0  0999 V2000
    8.4854    6.7480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4834    9.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    8.8433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6729    7.4369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8965    6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169    7.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    8.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    9.5392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9124   10.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   11.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   13.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635   13.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2122    5.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5945    2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9488    2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3223    0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2108    5.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    0.6388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9960    0.6495    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1 19  1  1  0  0  0
  1 20  1  6  0  0  0
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  1  4  1  0  0  0  0
 24  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3 18  1  6  0  0  0
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  4  5  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 22 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (922)
1916

>  <Formula> (922)
C28H35KO10

>  <MolWeight> (922)
570.6698

>  <Cat> (922)
S3774

>  <Name> (922)
Dehydroandrographolide Succinate Potasium Sa

>  <Synonyms> (922)
N/A

>  <Target> (922)
Immunology & Inflammation

>  <Form> (922)
potassium salt

>  <CAS> (922)
76958-99-1

>  <URL> (922)
http://www.selleckchem.com/products/dehydroandrographolide-succinate-potasium-salt.html

$$$$
S3775 Ligustrazine hydrochloride.cdx
csChFnd80/07282111202D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6387    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    2.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.1081    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
    0.0000    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373    1.3237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (923)
1917

>  <Formula> (923)
C8H13ClN2

>  <MolWeight> (923)
172.65522

>  <Cat> (923)
S3775

>  <Name> (923)
Ligustrazine hydrochloride

>  <Synonyms> (923)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (923)
Immunology & Inflammation

>  <Form> (923)
hydrochloride

>  <CAS> (923)
76494-51-4

>  <URL> (923)
http://www.selleckchem.com/products/ligustrazine-hydrochloride.html

$$$$
Lappaconitine.cdx
csChFnd80/07282111202D

 46 52  0  0  0  0  0  0  0  0999 V2000
    2.2213    8.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4338    8.8580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7408    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5057    8.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 11  5  1  0  0  0  0
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 15  8  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 24  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
 11 34  1  1  0  0  0
 17 35  1  1  0  0  0
 32 36  2  0  0  0  0
  8 37  1  1  0  0  0
 17 38  1  0  0  0  0
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  9 40  1  1  0  0  0
 16 41  1  6  0  0  0
 41 42  1  0  0  0  0
 38 39  1  0  0  0  0
 10 43  1  1  0  0  0
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 38 45  1  1  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (924)
1918

>  <Formula> (924)
C32H44N2O8

>  <MolWeight> (924)
584.70036

>  <Cat> (924)
S2318

>  <Name> (924)
Lappaconitine

>  <Synonyms> (924)
N/A

>  <Target> (924)
Sodium channel 

>  <Form> (924)
free base

>  <CAS> (924)
32854-75-4

>  <URL> (924)
http://www.selleckchem.com/products/lappaconitine.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/07282111202D

 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
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    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> (925)
1921

>  <Formula> (925)
C19H24ClNO4

>  <MolWeight> (925)
365.85116

>  <Cat> (925)
S3758

>  <Name> (925)
Sinomenine hydrochloride

>  <Synonyms> (925)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (925)
Immunology & Inflammation

>  <Form> (925)
hydrochloride

>  <CAS> (925)
6080-33-7

>  <URL> (925)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3760 Stachydrine hydrochloride.cdx
csChFnd80/07282111202D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.2655    1.6374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1321    2.4310    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5723    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    0.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391    3.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (926)
1922

>  <Formula> (926)
C7H14ClNO2

>  <MolWeight> (926)
179.64456

>  <Cat> (926)
S3760

>  <Name> (926)
Stachydrine hydrochloride

>  <Synonyms> (926)
N/A

>  <Target> (926)
Others

>  <Form> (926)
chloride

>  <CAS> (926)
4136-37-2

>  <URL> (926)
http://www.selleckchem.com/products/stachydrine-hydrochloride.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/07282111202D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8451    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7407    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (927)
1923

>  <Formula> (927)
C10H10O4

>  <MolWeight> (927)
194.184

>  <Cat> (927)
S3764

>  <Name> (927)
Isoferulic Acid

>  <Synonyms> (927)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (927)
Others

>  <Form> (927)
free base

>  <CAS> (927)
537-73-5

>  <URL> (927)
http://www.selleckchem.com/products/isoferulic-acid.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/07282111202D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
 15 26  1  6  0  0  0
M  END
>  <Mol_ID> (928)
1924

>  <Formula> (928)
C16H20O9

>  <MolWeight> (928)
356.3246

>  <Cat> (928)
S3777

>  <Name> (928)
Gentiopicroside

>  <Synonyms> (928)
Gentiopicrin

>  <Target> (928)
CYP2A6,CYP2E1

>  <Form> (928)
free base

>  <CAS> (928)
20831-76-9

>  <URL> (928)
http://www.selleckchem.com/products/gentiopicroside.html

$$$$
S3783 Echinacoside.cdx
csChFnd80/07282111202D

 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
    0.0000    9.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1782   12.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2912   10.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8796   13.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  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
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 19 13  1  1  0  0  0
 14 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 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> (929)
1926

>  <Formula> (929)
C35H46O20

>  <MolWeight> (929)
786.72774

>  <Cat> (929)
S3783

>  <Name> (929)
Echinacoside

>  <Synonyms> (929)
N/A

>  <Target> (929)
Others

>  <Form> (929)
free base

>  <CAS> (929)
82854-37-3

>  <URL> (929)
http://www.selleckchem.com/products/echinacoside.html

$$$$
S3784 Obacunone.cdx
csChFnd80/07282111202D

 35 40  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    3.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3566    3.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    5.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    4.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    6.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    6.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (930)
1927

>  <Formula> (930)
C26H30O7

>  <MolWeight> (930)
454.5122

>  <Cat> (930)
S3784

>  <Name> (930)
Obacunone

>  <Synonyms> (930)
N/A

>  <Target> (930)
Nrf2,Aromatase

>  <Form> (930)
free base

>  <CAS> (930)
751-03-1

>  <URL> (930)
http://www.selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/07282111202D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (931)
1928

>  <Formula> (931)
C20H20O4

>  <MolWeight> (931)
324.3704

>  <Cat> (931)
S3786

>  <Name> (931)
Glabridin

>  <Synonyms> (931)
Q-100692, KB-289522, LS-176045

>  <Target> (931)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (931)
free base

>  <CAS> (931)
59870-68-7

>  <URL> (931)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3787 Picroside I.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (932)
1929

>  <Formula> (932)
C24H28O11

>  <MolWeight> (932)
492.47252

>  <Cat> (932)
S3787

>  <Name> (932)
Picroside I

>  <Synonyms> (932)
6'-Cinnamoylcatalpol

>  <Target> (932)
Antifection

>  <Form> (932)
free base

>  <CAS> (932)
27409-30-9

>  <URL> (932)
http://www.selleckchem.com/products/picroside-i.html

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/07282111202D

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 16 10  1  1  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 25  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  6  0  0  0
 21 30  2  0  0  0  0
 21 31  1  0  0  0  0
 22 30  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  6  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  1  0  0  0
 28 39  1  1  0  0  0
 28 37  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
 32 42  1  0  0  0  0
 32 43  1  1  0  0  0
 33 44  1  1  0  0  0
 33 42  1  0  0  0  0
 37 45  1  6  0  0  0
 38 46  1  0  0  0  0
 42 47  1  6  0  0  0
 43 48  1  0  0  0  0
M  END
>  <Mol_ID> (933)
1930

>  <Formula> (933)
C32H46O16

>  <MolWeight> (933)
686.69804

>  <Cat> (933)
S3780

>  <Name> (933)
Secoisolariciresinol diglucoside

>  <Synonyms> (933)
N/A

>  <Target> (933)
Others

>  <Form> (933)
free base

>  <CAS> (933)
148244-82-0

>  <URL> (933)
http://www.selleckchem.com/products/secoisolariciresinol-diglucoside.html

$$$$
S3912 Cephalotaxine.cdx
csChFnd80/07282111202D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.0305    4.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6695    3.7546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6489    5.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    2.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    4.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441    2.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0518    6.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    6.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725    3.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    1.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047    6.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266    0.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    4.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    6.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    4.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    6.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850    3.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362    5.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461    3.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  1  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
  2 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23  3  1  0  0  0  0
  1 24  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
>  <Mol_ID> (934)
1932

>  <Formula> (934)
C18H21NO4

>  <MolWeight> (934)
315.36364

>  <Cat> (934)
S3912

>  <Name> (934)
Cephalotaxine

>  <Synonyms> (934)
N/A

>  <Target> (934)
Others

>  <Form> (934)
free base

>  <CAS> (934)
24316-19-6

>  <URL> (934)
http://www.selleckchem.com/products/cephalotaxine.html

$$$$
S3918 4',7-Dimethoxy-5-Hydroxyflavone.cdx
csChFnd80/07282111202D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (935)
1933

>  <Formula> (935)
C17H14O5

>  <MolWeight> (935)
298.29006

>  <Cat> (935)
S3918

>  <Name> (935)
4',7-Dimethoxy-5-Hydroxyflavone

>  <Synonyms> (935)
apigenin dimethylether; apigenin 7,4'-dimethyl ether; genkwanin 4'-methyl ether

>  <Target> (935)
Others

>  <Form> (935)
free base

>  <CAS> (935)
5128-44-9

>  <URL> (935)
http://www.selleckchem.com/products/4-7-dimethoxy-5-hydroxyflavone.html

$$$$
S3929 Liquiritigenin.cdx
csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  1 12  1  1  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (936)
1934

>  <Formula> (936)
C15H12O4

>  <MolWeight> (936)
256.25338

>  <Cat> (936)
S3929

>  <Name> (936)
Liquiritigenin

>  <Synonyms> (936)
4',7-Dihydroxyflavanone

>  <Target> (936)
ER¦Â,VEGF

>  <Form> (936)
free base

>  <CAS> (936)
578-86-9

>  <URL> (936)
http://www.selleckchem.com/products/liquiritigenin.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/07282111202D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6280    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    4.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    3.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2071    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    5.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    6.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8892    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0948    5.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0948    4.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106    6.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3072    3.5114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5271    5.6121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3106    7.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    4.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3072    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7314    6.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7307    3.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5118    1.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
 23 27  1  1  0  0  0
 24 28  1  1  0  0  0
 24 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (937)
1935

>  <Formula> (937)
C21H22O9

>  <MolWeight> (937)
418.39398

>  <Cat> (937)
S3930

>  <Name> (937)
Liquiritin

>  <Synonyms> (937)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (937)
Others

>  <Form> (937)
free base

>  <CAS> (937)
551-15-5

>  <URL> (937)
http://www.selleckchem.com/products/liquiritin.html

$$$$
S3932 Astilbin.cdx
csChFnd80/07282111202D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0942    6.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0942    4.9251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3308    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    8.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252    3.5087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7623    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    9.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113    2.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7307    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623    8.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2949    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0145    9.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411    2.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    1.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295   10.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  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  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  6  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 14 32  1  0  0  0  0
M  END
>  <Mol_ID> (938)
1936

>  <Formula> (938)
C21H22O11

>  <MolWeight> (938)
450.39278

>  <Cat> (938)
S3932

>  <Name> (938)
Astilbin

>  <Synonyms> (938)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (938)
Immunology & Inflammation related

>  <Form> (938)
free base

>  <CAS> (938)
29838-67-3

>  <URL> (938)
http://www.selleckchem.com/products/astilbin.html

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/07282111202D

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    9.7780    5.5715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5296    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7780    4.1614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9728    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    5.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9925    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1492    3.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648    5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.1811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1059    6.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7780    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2956    2.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4826    4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  1  0  0  0
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  2  6  1  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  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
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  6  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 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> (939)
1941

>  <Formula> (939)
C30H48O4

>  <MolWeight> (939)
472.69972

>  <Cat> (939)
S3837

>  <Name> (939)
Echinocystic acid

>  <Synonyms> (939)
N/A

>  <Target> (939)
Immunology & Inflammation

>  <Form> (939)
free base

>  <CAS> (939)
510-30-5

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

$$$$
S3846 Eupatilin.cdx
csChFnd80/07282111202D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4324    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6655    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8815    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3068    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3139    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0977    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    4.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (940)
1943

>  <Formula> (940)
C18H16O7

>  <MolWeight> (940)
344.31544

>  <Cat> (940)
S3846

>  <Name> (940)
Eupatilin

>  <Synonyms> (940)
NSC 122413

>  <Target> (940)
Others

>  <Form> (940)
free base

>  <CAS> (940)
22368-21-4

>  <URL> (940)
http://www.selleckchem.com/products/eupatilin.html

$$$$
S3848 Hydroxytyrosol Acetate.cdx
csChFnd80/07282111202D

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (941)
1944

>  <Formula> (941)
C10H12O4

>  <MolWeight> (941)
196.19988

>  <Cat> (941)
S3848

>  <Name> (941)
Hydroxytyrosol Acetate

>  <Synonyms> (941)
HTy-Ac

>  <Target> (941)
Others

>  <Form> (941)
free base

>  <CAS> (941)
69039-02-7

>  <URL> (941)
http://www.selleckchem.com/products/hydroxytyrosol-acetate.html

$$$$
S4766 Gibberellic acid.cdx
csChFnd80/07282111202D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.0513    4.4188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4356    4.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7071    3.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3133    5.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    5.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    3.2067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3077    5.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.3267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3503    2.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7139    4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    3.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137    1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6921    5.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    3.6720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0100    4.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2159    4.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4036    2.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502    0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5729    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6003    1.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    1.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733    5.8612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  9 16  1  0  0  0  0
  9 10  1  6  0  0  0
  9 26  1  0  0  0  0
 10 17  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  6  0  0  0
 18 19  1  1  0  0  0
 19 24  2  0  0  0  0
  2 27  1  1  0  0  0
M  CFW  22 BOND_GSTEREO 5
M  END
>  <Mol_ID> (942)
1945

>  <Formula> (942)
C19H22O6

>  <MolWeight> (942)
346.37438

>  <Cat> (942)
S4766

>  <Name> (942)
Gibberellic acid

>  <Synonyms> (942)
Gibberellin, Gibberellin A3, GA3

>  <Target> (942)
Others

>  <Form> (942)
free base

>  <CAS> (942)
28281

>  <URL> (942)
http://www.selleckchem.com/products/gibberellic-acid.html

$$$$
S3948 Spermine.cdx
csChFnd80/07282111202D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 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
M  END
>  <Mol_ID> (943)
1946

>  <Formula> (943)
C10H26N4

>  <MolWeight> (943)
202.34024

>  <Cat> (943)
S3948

>  <Name> (943)
Spermine

>  <Synonyms> (943)
4,9-Diaza-1,12-dodecanediamine

>  <Target> (943)
Others

>  <Form> (943)
free base

>  <CAS> (943)
71-44-3

>  <URL> (943)
http://www.selleckchem.com/products/spermine.html

$$$$
S3946 Mesterolone.cdx
csChFnd80/07282111202D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.1036    2.8704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8893    3.5644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3220    3.5644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1036    1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    2.8704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8893    4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    4.9484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7549    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    1.4864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4565    3.5644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6709    4.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    5.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5365    5.6423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220    6.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7549    4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    2.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    4.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5365    7.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    4.3176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    2.2830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    2.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  6  0  0  0
 11 18  1  0  0  0  0
 11 19  1  6  0  0  0
 14 20  1  1  0  0  0
 14 16  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (944)
1948

>  <Formula> (944)
C20H32O2

>  <MolWeight> (944)
304.46688

>  <Cat> (944)
S3946

>  <Name> (944)
Mesterolone

>  <Synonyms> (944)
Androviron, Mesteranum, Proviron

>  <Target> (944)
Androgen receptor

>  <Form> (944)
free base

>  <CAS> (944)
1424-00-6

>  <URL> (944)
http://www.selleckchem.com/products/mesterolone.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/07282111202D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.8345    2.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2345    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.8345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    3.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    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  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (945)
1949

>  <Formula> (945)
C3H6N2O2

>  <MolWeight> (945)
102.09194

>  <Cat> (945)
S3945

>  <Name> (945)
L-Cycloserine

>  <Synonyms> (945)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (945)
3-ketodihydrosphingosine synthetase

>  <Form> (945)
free base

>  <CAS> (945)
339-72-0

>  <URL> (945)
http://www.selleckchem.com/products/l-cycloserine.html

$$$$
S3979 Zinc Undecylenate.cdx
csChFnd80/07282111202D

 27 24  0  0  0  0  0  0  0  0999 V2000
   14.4179    1.7498    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
   13.3505    3.0039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1744    3.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389    3.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1744    5.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7272    3.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2805    3.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    3.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    3.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    3.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    3.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3400    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1638    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9284    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1638    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4698    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9999    0.0000 C   0  0  0  0  0  0  0  0  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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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  2  0  0  0  0
M  END
>  <Mol_ID> (946)
1950

>  <Formula> (946)
C22H38O4Zn

>  <MolWeight> (946)
431.92472

>  <Cat> (946)
S3979

>  <Name> (946)
Zinc Undecylenate

>  <Synonyms> (946)
Zinc diundec-10-enoate, Zinc 10-undecenoate

>  <Target> (946)
Antifection

>  <Form> (946)
zinc salt

>  <CAS> (946)
557-08-4

>  <URL> (946)
http://www.selleckchem.com/products/zinc-undecylenate.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/07282111202D

 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
    6.0635    7.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    9.7019    5.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   13.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   12.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6362   12.3194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2948   16.7403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7226   18.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322   18.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6404    4.9000    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
  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
  6 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
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  6  0  0  0
 16 20  1  1  0  0  0
 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> (947)
1951

>  <Formula> (947)
C48H82O18

>  <MolWeight> (947)
947.15388

>  <Cat> (947)
S3811

>  <Name> (947)
Ginsenoside Re

>  <Synonyms> (947)
 Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (947)
Others

>  <Form> (947)
free base

>  <CAS> (947)
52286-59-6

>  <URL> (947)
http://www.selleckchem.com/products/ginsenoside-re.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/07282111202D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4213    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    4.2038    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
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (948)
1953

>  <Formula> (948)
C6H6O3

>  <MolWeight> (948)
126.11004

>  <Cat> (948)
S3885

>  <Name> (948)
Pyrogallol

>  <Synonyms> (948)
1,2,3-trihydroxybenzene

>  <Target> (948)
ROS

>  <Form> (948)
free base

>  <CAS> (948)
87-66-1

>  <URL> (948)
http://www.selleckchem.com/products/pyrogallol.html

$$$$
S3886 Quinic acid.cdx
csChFnd80/07282111202D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6494    3.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1374    4.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    3.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    5.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    5.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2271    3.5126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    4.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  6  0  0  0
  9 10  1  0  0  0  0
 10 13  1  6  0  0  0
M  END
>  <Mol_ID> (949)
1954

>  <Formula> (949)
C7H12O6

>  <MolWeight> (949)
192.16658

>  <Cat> (949)
S3886

>  <Name> (949)
Quinic acid

>  <Synonyms> (949)
Chinic acid, Kinic acid

>  <Target> (949)
Others

>  <Form> (949)
free base

>  <CAS> (949)
77-95-2

>  <URL> (949)
http://www.selleckchem.com/products/quinic-acid.html

$$$$
S3888 3,4`,5-Trimethoxy-trans-stilbene.cdx
csChFnd80/07282111202D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    4.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    4.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    7.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9027    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195    6.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    7.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323    6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (950)
1956

>  <Formula> (950)
C17H18O3

>  <MolWeight> (950)
270.32302

>  <Cat> (950)
S3888

>  <Name> (950)
3,4',5-Trimethoxy-trans-stilbene

>  <Synonyms> (950)
MR-3

>  <Target> (950)
Others

>  <Form> (950)
free base

>  <CAS> (950)
22255-22-7

>  <URL> (950)
http://www.selleckchem.com/products/3-4-5-trimethoxy-trans-stilbene.html

$$$$
S3889 Arteether.cdx
csChFnd80/07282111202D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1853    6.2825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9815    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3939    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1853    7.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5128    7.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    6.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    4.1899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    6.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    8.3752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0896    8.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    7.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    3.4751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2415    7.4536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    7.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    2.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    4.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917    4.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499    9.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  6  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  1  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  6  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  1  0  0  0
 14 20  1  6  0  0  0
 14 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (951)
1957

>  <Formula> (951)
C17H28O5

>  <MolWeight> (951)
312.40122

>  <Cat> (951)
S3889

>  <Name> (951)
Arteether

>  <Synonyms> (951)
N/A

>  <Target> (951)
Others

>  <Form> (951)
free base

>  <CAS> (951)
75887-54-6

>  <URL> (951)
http://www.selleckchem.com/products/arteether.html

$$$$
S3890 Leonurine.cdx
csChFnd80/07282111202D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4243    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    4.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    2.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    6.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3471    4.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7720    4.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    4.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    4.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4972    4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9223    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7098    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
 13  1  1  0  0  0  0
  2  8  2  0  0  0  0
  6  2  1  0  0  0  0
  2  7  1  0  0  0  0
  7  3  2  0  0  0  0
 15  3  1  0  0  0  0
  8  4  1  0  0  0  0
 14  4  1  0  0  0  0
  5 11  1  0  0  0  0
  9  5  2  0  0  0  0
 12  5  1  0  0  0  0
 10  6  2  0  0  0  0
 16  6  1  0  0  0  0
 11 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 18 16  1  0  0  0  0
 17 21  1  0  0  0  0
 22 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (952)
1958

>  <Formula> (952)
C14H21N3O5

>  <MolWeight> (952)
311.33364

>  <Cat> (952)
S3890

>  <Name> (952)
Leonurine

>  <Synonyms> (952)
N/A

>  <Target> (952)
Others

>  <Form> (952)
free base

>  <CAS> (952)
24697-74-3

>  <URL> (952)
http://www.selleckchem.com/products/leonurine.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/07282111202D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.6531    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    1.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (953)
1959

>  <Formula> (953)
C11H6O3

>  <MolWeight> (953)
186.16354

>  <Cat> (953)
S3892

>  <Name> (953)
Isopsoralen

>  <Synonyms> (953)
angelicin

>  <Target> (953)
Immunology & Inflammation related

>  <Form> (953)
free base

>  <CAS> (953)
523-50-2

>  <URL> (953)
http://www.selleckchem.com/products/isopsoralen.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/07282111202D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.7647    2.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647    4.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4640    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    2.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6968    5.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3070    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    6.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    5.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  1  0  0  0
  8  3  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (954)
1961

>  <Formula> (954)
C15H22O2

>  <MolWeight> (954)
234.33398

>  <Cat> (954)
S3874

>  <Name> (954)
Curcumenol

>  <Synonyms> (954)
N/A

>  <Target> (954)
NF-¦ÊB

>  <Form> (954)
free base

>  <CAS> (954)
19431-84-6

>  <URL> (954)
http://www.selleckchem.com/products/curcumenol.html

$$$$
S3875 Alpinetin.cdx
csChFnd80/07282111202D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6848    2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    2.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    2.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    6.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    6.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    6.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (955)
1962

>  <Formula> (955)
C16H14O4

>  <MolWeight> (955)
270.27996

>  <Cat> (955)
S3875

>  <Name> (955)
Alpinetin

>  <Synonyms> (955)
N/A

>  <Target> (955)
Others

>  <Form> (955)
free base

>  <CAS> (955)
36052-37-6

>  <URL> (955)
http://www.selleckchem.com/products/alpinetin.html

$$$$
S3877 Lysionotin.cdx
csChFnd80/07282111202D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    6.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4852    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9100    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9109    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  2  0  0  0  0
  9  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 14  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
 10  7  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  2  0  0  0  0
 19 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (956)
1963

>  <Formula> (956)
C18H16O7

>  <MolWeight> (956)
344.31544

>  <Cat> (956)
S3877

>  <Name> (956)
Lysionotin

>  <Synonyms> (956)
N/A

>  <Target> (956)
Immunology & Inflammation related

>  <Form> (956)
free base

>  <CAS> (956)
152743-19-6

>  <URL> (956)
http://www.selleckchem.com/products/lysionotin.html

$$$$
S3878 Bavachinin.cdx
csChFnd80/07282111202D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2761    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    2.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    4.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.7984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8531    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    6.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (957)
1964

>  <Formula> (957)
C21H22O4

>  <MolWeight> (957)
338.39698

>  <Cat> (957)
S3878

>  <Name> (957)
Bavachinin

>  <Synonyms> (957)
7-O-Methylbavachin

>  <Target> (957)
PPAR

>  <Form> (957)
free base

>  <CAS> (957)
19879-30-2

>  <URL> (957)
http://www.selleckchem.com/products/bavachinin.html

$$$$
S3881 Scopoletin.cdx
csChFnd80/07282111202D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8567    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    0.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938    0.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (958)
1965

>  <Formula> (958)
C10H8O4

>  <MolWeight> (958)
192.16812

>  <Cat> (958)
S3881

>  <Name> (958)
Scopoletin

>  <Synonyms> (958)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (958)
Immunology & Inflammation related

>  <Form> (958)
free base

>  <CAS> (958)
92-61-5

>  <URL> (958)
http://www.selleckchem.com/products/scopoletin.html

$$$$
S3883 Protopine.cdx
csChFnd80/07282111202D

 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
    9.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.2177    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    3.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    5.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  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
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (959)
1966

>  <Formula> (959)
C20H19NO5

>  <MolWeight> (959)
353.36856

>  <Cat> (959)
S3883

>  <Name> (959)
Protopine

>  <Synonyms> (959)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (959)
Calcium channel/Histamine Receptor

>  <Form> (959)
free base

>  <CAS> (959)
130-86-9

>  <URL> (959)
http://www.selleckchem.com/products/protopine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/07282111202D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    2.5745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (960)
1968

>  <Formula> (960)
C16H18ClNO4

>  <MolWeight> (960)
323.77142

>  <Cat> (960)
S3800

>  <Name> (960)
Lycorine hydrochloride

>  <Synonyms> (960)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (960)
HCV proteases

>  <Form> (960)
hydrochloride

>  <CAS> (960)
2188-68-3

>  <URL> (960)
http://www.selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3803 Angelic acid.cdx
csChFnd80/07282111202D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (961)
1970

>  <Formula> (961)
C5H8O2

>  <MolWeight> (961)
100.11582

>  <Cat> (961)
S3803

>  <Synonyms> (961)
(Z)-2-Methylbut-2-enoic acid

>  <Target> (961)
Others

>  <Form> (961)
free base

>  <CAS> (961)
565-63-9

>  <URL> (961)
http://www.selleckchem.com/products/angelic-acid.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/07282111202D

 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
    1.2189    2.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6502    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (962)
1971

>  <Formula> (962)
C24H26O6

>  <MolWeight> (962)
410.45964

>  <Cat> (962)
S3804

>  <Name> (962)
Alpha-Mangostin

>  <Synonyms> (962)
N/A

>  <Target> (962)
Others

>  <Form> (962)
free base

>  <CAS> (962)
1551491

>  <URL> (962)
http://www.selleckchem.com/products/alpha-mangostin.html

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/07282111202D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6568    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6568    4.4971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8805    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4329    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    5.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8805    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3568    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    8.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    7.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    9.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    8.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    9.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   10.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (963)
1972

>  <Formula> (963)
C20H28O4

>  <MolWeight> (963)
332.43392

>  <Cat> (963)
S3807

>  <Name> (963)
Dehydroandrographolide

>  <Synonyms> (963)
N/A

>  <Target> (963)
Others

>  <Form> (963)
free base

>  <CAS> (963)
134418-28-3

>  <URL> (963)
http://www.selleckchem.com/products/dehydroandrographolide.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/07282111202D

 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> (964)
1973

>  <Formula> (964)
C19H18O11

>  <MolWeight> (964)
422.33962

>  <Cat> (964)
S3808

>  <Name> (964)
Mangiferin

>  <Synonyms> (964)
Alpizarin, Chinomin, Hedysarid

>  <Target> (964)
Others

>  <Form> (964)
free base

>  <CAS> (964)
4773-96-0

>  <URL> (964)
http://www.selleckchem.com/products/mangiferin.html

$$$$
S3809 Imperatorin.cdx
csChFnd80/07282111202D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777    4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    5.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886    3.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    5.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    3.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018    4.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    6.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2142    3.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (965)
1974

>  <Formula> (965)
C16H14O4

>  <MolWeight> (965)
270.27996

>  <Cat> (965)
S3809

>  <Name> (965)
Imperatorin

>  <Synonyms> (965)
Ammidin, Marmelosin, Pentosalen, 8-Isoamylenoxypsoralen, 8-Isopentenyloxypsoralene

>  <Target> (965)
Calcium channel

>  <Form> (965)
free base

>  <CAS> (965)
482-44-0

>  <URL> (965)
http://www.selleckchem.com/products/imperatorin.html

$$$$
S3847 Panaxatriol.cdx
csChFnd80/07282111202D

 38 42  0  0  0  0  0  0  0  0999 V2000
    6.0432    3.4839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1653    4.1465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8036    4.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0432    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    4.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1492    5.5891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4691    3.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7875    5.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5011    6.0112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9951    6.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3345    4.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    2.0893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1151    0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2704    9.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3436    8.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6383    9.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2223   10.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9720   10.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036    2.7786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1492    6.9891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    0.8656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8062    7.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534    6.3735    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 34  1  6  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
  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 18  1  1  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 36  1  6  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  1  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 31  1  0  0  0  0
 19 37  1  1  0  0  0
 12 38  1  6  0  0  0
M  END
>  <Mol_ID> (966)
1975

>  <Formula> (966)
C30H52O4

>  <MolWeight> (966)
476.73148

>  <Cat> (966)
S3847

>  <Name> (966)
Panaxatriol

>  <Synonyms> (966)
N/A

>  <Target> (966)
Others

>  <Form> (966)
free base

>  <CAS> (966)
32791-84-7

>  <URL> (966)
http://www.selleckchem.com/products/panaxatriol.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/07282111202D

 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
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   10.9007    8.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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 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> (967)
1979

>  <Formula> (967)
C41H68O14

>  <MolWeight> (967)
784.97022

>  <Cat> (967)
S3901

>  <Name> (967)
Astragaloside IV

>  <Synonyms> (967)
AST-IV, AS-IV

>  <Target> (967)
Others

>  <Form> (967)
free base

>  <CAS> (967)
84687-43-4

>  <URL> (967)
http://www.selleckchem.com/products/sastragaloside-iv.html

$$$$
S3778 Patchouli alcohol.cdx
csChFnd80/07282111202D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.8974    2.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7063    4.1351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2171    1.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2324    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    4.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    4.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.5051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8667    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3043    3.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    4.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    2.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    1.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  1  0  0  0
  1 17  1  6  0  0  0
  3 18  1  6  0  0  0
M  END
>  <Mol_ID> (968)
1980

>  <Formula> (968)
C15H26O

>  <MolWeight> (968)
222.36634

>  <Cat> (968)
S3778

>  <Name> (968)
Patchouli alcohol

>  <Synonyms> (968)
(-)-Patchouli Alcohol, Patchoulol, Patchouli camphor

>  <Target> (968)
Immunology & Inflammation related

>  <Form> (968)
free base

>  <CAS> (968)
5986-55-0

>  <URL> (968)
http://www.selleckchem.com/products/patchouli-alcohol.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/07282111202D

 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> (969)
1983

>  <Formula> (969)
C8H8O5

>  <MolWeight> (969)
184.14612

>  <Cat> (969)
S3790

>  <Name> (969)
Methyl gallate

>  <Synonyms> (969)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (969)
Immunology & Inflammation related

>  <Form> (969)
free base

>  <CAS> (969)
99-24-1

>  <URL> (969)
http://www.selleckchem.com/products/methyl-gallate.html

$$$$
S3799 Gentisic acid.cdx
csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (970)
1989

>  <Formula> (970)
C7H6O4

>  <MolWeight> (970)
154.12014

>  <Cat> (970)
S3799

>  <Name> (970)
Gentisic acid

>  <Synonyms> (970)
 DHB; 2,5-dihydroxybenzoic acid; 5-Hydroxysalicylic acid; Gentianic acid; Carboxyhydroquinone

>  <Target> (970)
Immunology & Inflammation related

>  <Form> (970)
free base

>  <CAS> (970)
490-79-9

>  <URL> (970)
http://www.selleckchem.com/products/gentisic-acid.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/07282111202D

 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
   18.8896   15.1720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2815   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    3.5016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8490    7.7050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6349    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   13.7749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   15.8706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6796   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2792   10.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    2.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6313    8.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   10.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   15.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5194   13.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0995   17.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6758   10.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9010    9.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.5013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6389    1.4015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0649    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5194   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7294   13.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.1009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2142    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    7.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    4.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733   11.3015    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 67  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
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 68  1  6  0  0  0
  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 69  1  1  0  0  0
 13 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 20  1  1  0  0  0
 26 21  1  1  0  0  0
 25 27  1  1  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 27  1  1  0  0  0
 28 33  1  0  0  0  0
 30 34  1  6  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 40 34  1  1  0  0  0
 35 41  1  0  0  0  0
 35 42  1  1  0  0  0
 36 43  1  1  0  0  0
 36 41  1  0  0  0  0
 37 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  6  0  0  0
 39 47  2  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  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
 45 54  1  1  0  0  0
 45 52  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 48 57  1  0  0  0  0
 49 58  1  0  0  0  0
 49 59  1  6  0  0  0
 52 60  1  6  0  0  0
 53 61  1  0  0  0  0
 57 62  1  0  0  0  0
 57 63  1  1  0  0  0
 58 64  1  1  0  0  0
 58 62  1  0  0  0  0
 62 65  1  6  0  0  0
 63 66  1  0  0  0  0
 22 21  1  1  0  0  0
M  END
>  <Mol_ID> (971)
1992

>  <Formula> (971)
C48H82O18

>  <MolWeight> (971)
947.15388

>  <Cat> (971)
S3931

>  <Name> (971)
Ginsenoside Rd

>  <Synonyms> (971)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (971)
Others

>  <Form> (971)
free base

>  <CAS> (971)
52705-93-8

>  <URL> (971)
http://www.selleckchem.com/products/ginsenoside-rd.html

$$$$
S3765 Picroside II.cdx
csChFnd80/07282111202D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.4409    5.8897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2212    7.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    6.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8450    5.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    4.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    8.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0601    7.6958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    5.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2705    3.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7435    9.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    6.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931    9.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0934    8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4244   11.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.0847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4342    9.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7564    7.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4198    1.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8409    1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4377    8.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665    6.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0012    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1114    6.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7874    8.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    5.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1165    5.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1142   10.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    4.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    9.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  6  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 16 12  1  1  0  0  0
 13 15  1  0  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  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 24 30  1  1  0  0  0
 24 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 31  2  0  0  0  0
 28 33  1  6  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
  3 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (972)
1993

>  <Formula> (972)
C23H28O13

>  <MolWeight> (972)
512.46062

>  <Cat> (972)
S3765

>  <Name> (972)
Picroside II

>  <Synonyms> (972)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (972)
Immunology & Inflammation related

>  <Form> (972)
free base

>  <CAS> (972)
39012-20-9

>  <URL> (972)
http://www.selleckchem.com/products/picroside-ii.html

$$$$
S4754 Betulin.cdx
csChFnd80/07282111202D

 36 40  0  0  0  0  0  0  0  0999 V2000
    8.4282    6.1017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2409    5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594    5.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7228    7.4919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2602    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0340    6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    4.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    4.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    7.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250    8.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4719    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    5.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8847    5.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3028    9.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0533    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    3.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8513    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    1.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4184    3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    4.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    6.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    2.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.3572    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 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  6  0  0  0
 20 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 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (973)
1994

>  <Formula> (973)
C30H50O2

>  <MolWeight> (973)
442.7168

>  <Cat> (973)
S4754

>  <Name> (973)
Betulin

>  <Synonyms> (973)
betulinol, betuline, betulinic alcohol

>  <Target> (973)
Others

>  <Form> (973)
free base

>  <CAS> (973)
473-98-3

>  <URL> (973)
http://www.selleckchem.com/products/betulin.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/07282111202D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0625    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0625    4.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2716    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    6.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    6.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    8.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    9.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928   10.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    9.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  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  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  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
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (974)
1995

>  <Formula> (974)
C22H18O10

>  <MolWeight> (974)
442.37232

>  <Cat> (974)
S3925

>  <Name> (974)
(-)-Epicatechin gallate

>  <Synonyms> (974)
(-)-ECG, (-)-Epicatechin 3-gallate, (-)-Epicatechin-3-O-gallate

>  <Target> (974)
Others

>  <Form> (974)
free base

>  <CAS> (974)
1257-08-5

>  <URL> (974)
http://www.selleckchem.com/products/epicatechin-gallate.html

$$$$
S3926 Forsythin.cdx
csChFnd80/07282111202D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.2797    4.3286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3422    5.3682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5584    4.8989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5807    3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    4.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0413    6.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109    6.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    3.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    5.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9832    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1962    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    7.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    5.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1971    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    8.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4101    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    7.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    9.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6220    2.8036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6209    4.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8350    2.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8328    4.9046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0470    2.8055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8362    0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0459    4.2055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8317    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2600    2.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2578    4.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0436    7.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2173    3.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    6.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9863    0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 37  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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M  END
>  <Mol_ID> (975)
1996

>  <Formula> (975)
C27H34O11

>  <MolWeight> (975)
534.55226

>  <Cat> (975)
S3926

>  <Name> (975)
Forsythin

>  <Synonyms> (975)
Phillyrin

>  <Target> (975)
Others

>  <Form> (975)
free base

>  <CAS> (975)
487-41-2

>  <URL> (975)
http://www.selleckchem.com/products/forsythin.html

$$$$
S3927 Swertiamarin.cdx
csChFnd80/07282111202D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 12  1  1  0  0  0  0
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 18  2  1  0  0  0  0
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 11  6  1  0  0  0  0
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 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (976)
1997

>  <Formula> (976)
C16H22O10

>  <MolWeight> (976)
374.33988

>  <Cat> (976)
S3927

>  <Name> (976)
Swertiamarin

>  <Synonyms> (976)
Swertiamarin

>  <Target> (976)
Others

>  <Form> (976)
free base

>  <CAS> (976)
17388-39-5

>  <URL> (976)
http://www.selleckchem.com/products/swertiamarin.html

$$$$
S3928 Baccatin ¢ó.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (977)
1998

>  <Formula> (977)
C31H38O11

>  <MolWeight> (977)
586.62682

>  <Cat> (977)
S3928

>  <Name> (977)
Baccatin ¢ó

>  <Synonyms> (977)
N/A

>  <Target> (977)
Others

>  <Form> (977)
free base

>  <CAS> (977)
27548-93-2

>  <URL> (977)
http://www.selleckchem.com/products/Baccatin-iii.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/07282111202D

 44 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (978)
2003

>  <Formula> (978)
C28H62Cl8N8

>  <MolWeight> (978)
794.46948

>  <Cat> (978)
S3013

>  <Name> (978)
Plerixafor 8HCl (DB06809)

>  <Synonyms> (978)
AMD3100 

>  <Target> (978)
CXCR

>  <Form> (978)
Octahydrochloride 

>  <CAS> (978)
155148-31-5

>  <URL> (978)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
Aloperine.cdx
csChFnd80/07282111202D

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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 11 18  1  1  0  0  0
  9 19  1  1  0  0  0
  7 20  1  1  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (979)
2004

>  <Formula> (979)
C15H24N2

>  <MolWeight> (979)
232.36446

>  <Cat> (979)
S2420

>  <Name> (979)
Aloperine

>  <Synonyms> (979)
N/A 

>  <Target> (979)
Others

>  <Form> (979)
Free Base

>  <CAS> (979)
56293-29-9

>  <URL> (979)
http://www.selleckchem.com/products/aloperine.html

$$$$
Leucovorin Calcium.cdx
csChFnd80/07282111202D

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    1.2124    6.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0791    6.1765    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.6500    8.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9330    6.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1497    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    8.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    8.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    8.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    8.9813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9994    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2119    8.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   10.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870   10.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9994   11.0813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.4243    6.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    8.9813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5746   11.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7416   11.7805    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   11.0184    3.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6183    3.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3184    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9183    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7184    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  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
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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  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
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (980)
2006

>  <Formula> (980)
C20H31CaN7O12

>  <MolWeight> (980)
601.57784

>  <Cat> (980)
S1236

>  <Name> (980)
Leucovorin Calcium Pentahydrate

>  <Synonyms> (980)
Calcium, Calcium Folinatc, Citrovorum Factor 

>  <Target> (980)
Others

>  <Form> (980)
Hydrate

>  <CAS> (980)
6035-45-6

>  <URL> (980)
http://www.selleckchem.com/products/Leucovorin-Calcium.html

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/07282111202D

 13 11  0  0  0  0  0  0  0  0999 V2000
    8.4871    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (981)
2009

>  <Formula> (981)
C6H15ClN4O2

>  <MolWeight> (981)
210.6619

>  <Cat> (981)
S3174

>  <Name> (981)
L-Arginine HCl

>  <Synonyms> (981)
N/A 

>  <Target> (981)
NOS

>  <Form> (981)
HCl

>  <CAS> (981)
1119-34-2

>  <URL> (981)
http://www.selleckchem.com/products/l-Arginine-hydrochloride.html

$$$$
Besifloxacin HCl.cdx
csChFnd80/07282111202D

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.4799    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9048    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9048    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1130    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1130    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3924    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2675    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    1.3523    3.8167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
M  END
>  <Mol_ID> (982)
2014

>  <Formula> (982)
C19H22Cl2FN3O3

>  <MolWeight> (982)
430.3006832

>  <Cat> (982)
S3055

>  <Name> (982)
Besifloxacin HCl (Besivance)

>  <Synonyms> (982)
N/A

>  <Target> (982)
Others

>  <Form> (982)
Hydrochloride

>  <CAS> (982)
405165-61-9

>  <URL> (982)
http://www.selleckchem.com/products/besifloxacin-hci.html

$$$$
PD168393.cdx
csChFnd80/07282111202D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8329    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8927    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
    2.4165    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.7976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
  7 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> (983)
2019

>  <Formula> (983)
C17H13BrN4O

>  <MolWeight> (983)
369.21532

>  <Cat> (983)
S7039

>  <Name> (983)
PD168393

>  <Synonyms> (983)
N/A

>  <Target> (983)
EGFR

>  <Form> (983)
Free Base

>  <CAS> (983)
194423-15-9

>  <URL> (983)
https://www.selleckchem.com/products/pd168393.html

$$$$
P505-15.cdx
csChFnd80/07282111202D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (984)
2021

>  <Formula> (984)
C19H24ClN9O

>  <MolWeight> (984)
429.90656

>  <Cat> (984)
S8032

>  <Name> (984)
PRT062607 (P505-15, PRT2607, BIIB057) HCl

>  <Synonyms> (984)
N/A

>  <Target> (984)
Syk

>  <Form> (984)
Hydrochloride

>  <CAS> (984)
1370261-97-4,1370261-96-3(free base)

>  <URL> (984)
https://www.selleckchem.com/products/prt062607-p505-15-hcl.html

$$$$
Bacitracin.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (985)
2031

>  <Formula> (985)
C65H101N17O16S

>  <MolWeight> (985)
1408.66674

>  <Cat> (985)
S4146

>  <Name> (985)
Bacitracin

>  <Synonyms> (985)
N/A

>  <Target> (985)
Antifection

>  <Form> (985)
Free Base

>  <CAS> (985)
1405-87-4

>  <URL> (985)
http://www.selleckchem.com/products/bacitracin.html

$$$$
Ceftriaxone sodium trihydrate.cdx
csChFnd80/07282111202D

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   10.7983    6.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8983    4.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8983    2.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7983    1.3459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3305    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3772    6.2987    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    3.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9223    2.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7772    6.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329    2.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    4.8895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4772    7.5112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4772    5.0864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    1.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    2.4494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    6.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8772    7.5112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7772    8.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8772    5.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    0.3077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    1.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    7.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5772    6.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5772    3.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9772    6.2987    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.2925    0.3646    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   20.1363    6.3438    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.8863    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 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 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 33  2  0  0  0  0
 29 34  2  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  0  0  0  0
A   39
3.5H2O
M  END
>  <Mol_ID> (986)
2038

>  <Formula> (986)
C18H16N8Na2O7RS3

>  <MolWeight> (986)
598.54358

>  <Cat> (986)
S4158

>  <Name> (986)
Ceftriaxone Sodium Trihydrate

>  <Synonyms> (986)
N/A

>  <Target> (986)
Antifection

>  <Form> (986)
Free Base

>  <CAS> (986)
104376-79-6

>  <URL> (986)
http://www.selleckchem.com/products/ceftriaxone-sodium-trihydrate.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/07282111202D

 32 31  0  0  0  0  0  0  0  0999 V2000
    3.6275    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    3.3982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    7.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    8.2873    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.3927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    8.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    8.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    7.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241   10.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    8.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    1.4433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0258    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    2.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    0.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (987)
2039

>  <Formula> (987)
C18H32ClN3O8P2

>  <MolWeight> (987)
515.862502

>  <Cat> (987)
S4157

>  <Name> (987)
Chloroquine Phosphate

>  <Synonyms> (987)
N/A

>  <Target> (987)
Others

>  <Form> (987)
Diphosphate

>  <CAS> (987)
50-63-5

>  <URL> (987)
http://www.selleckchem.com/products/chloroquine-phosphate.html

$$$$
Chlortetracycline HCl.cdx
csChFnd80/07282111202D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2888    5.8848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2888    4.4798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5023    6.5653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0863    6.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    3.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155    5.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    7.9653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    5.8848    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8709    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9279    6.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7147    8.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898    8.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    6.5653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6558    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    3.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    5.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    7.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    7.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1435    4.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    2.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    6.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    7.9653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    7.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  6  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  6  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
 21 28  1  0  0  0  0
 21 24  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (988)
2040

>  <Formula> (988)
C22H24Cl2N2O8

>  <MolWeight> (988)
515.34056

>  <Cat> (988)
S4156

>  <Name> (988)
Chlortetracycline HCl

>  <Synonyms> (988)
N/A

>  <Target> (988)
Antifection

>  <Form> (988)
Hydrochloride

>  <CAS> (988)
64-72-2

>  <URL> (988)
http://www.selleckchem.com/products/chlortetracycline-hcl.html

$$$$
Eprazinone 2HCl.cdx
csChFnd80/07282111202D

 30 30  0  0  0  0  0  0  0  0999 V2000
   12.8251    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.8251    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4624    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251   11.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.0375   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2499   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2499   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4624   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4624   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6748   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6748   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   25.7492    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.7492    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  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
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (989)
2041

>  <Formula> (989)
C24H34Cl2N2O2

>  <MolWeight> (989)
453.44496

>  <Cat> (989)
S4137

>  <Name> (989)
Eprazinone 2HCl

>  <Synonyms> (989)
N/A

>  <Target> (989)
Free Base

>  <Form> (989)
HCl

>  <CAS> (989)
10402-53-6

>  <URL> (989)
http://www.selleckchem.com/products/eprazinone-2hcl.html

$$$$
CNX-2006.cdx
csChFnd80/07282111202D

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 20 22  2  0  0  0  0
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 12 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
 25 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  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> (990)
2044

>  <Formula> (990)
C26H27F4N7O2

>  <MolWeight> (990)
545.5318928

>  <Cat> (990)
S7206

>  <Name> (990)
CNX-2006

>  <Synonyms> (990)
N/A

>  <Target> (990)
EGFR

>  <Form> (990)
Free Base

>  <CAS> (990)
1375465-09-0

>  <URL> (990)
http://www.selleckchem.com/products/cnx-2006.html

$$$$
S3982 Batyl alcohol.cdx
csChFnd80/07282111202D

 24 23  0  0  0  0  0  0  0  0999 V2000
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    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
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 O   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
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  3  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
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    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
   26.6736    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 12  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (991)
2052

>  <Formula> (991)
C21H44O3

>  <MolWeight> (991)
344.57226

>  <Cat> (991)
S3982

>  <Name> (991)
Batyl alcohol

>  <Synonyms> (991)
Batilol, Stearyl monoglyceride, 1-O-Octadecylglycerol, Batilolum

>  <Target> (991)
Immunology & Inflammation related

>  <Form> (991)
free base

>  <CAS> (991)
544-62-7

>  <URL> (991)
http://www.selleckchem.com/products/batyl-alcohol.html

$$$$
S3872 Guaiacol.cdx
csChFnd80/07282111202D

  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
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    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> (992)
2053

>  <Formula> (992)
C7H8O2

>  <MolWeight> (992)
124.13722

>  <Cat> (992)
S3872

>  <Name> (992)
Guaiacol

>  <Synonyms> (992)
o-methoxyphenol, 2-hydroxyanisole, O-methylcatechol

>  <Target> (992)
Others

>  <Form> (992)
free base

>  <CAS> (992)
32994

>  <URL> (992)
http://www.selleckchem.com/products/guaiacol.html

$$$$
S3906 2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside.cdx
csChFnd80/07282111202D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    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
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  1  0  0  0
  4 10  1  6  0  0  0
  3 11  1  1  0  0  0
  2 12  1  6  0  0  0
  9 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 20  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (993)
2054

>  <Formula> (993)
C20H22O9

>  <MolWeight> (993)
406.38328

>  <Cat> (993)
S3906

>  <Name> (993)
Astragalus polyphenols

>  <Synonyms> (993)
N/A

>  <Target> (993)
Immunology & Inflammation related

>  <Form> (993)
free base

>  <CAS> (993)
82373-94-2

>  <URL> (993)
http://www.selleckchem.com/products/astragalus-polyphenols.html

$$$$
S3907 Bulleyaconi cine A.cdx
csChFnd80/07282111202D

 49 55  0  0  0  0  0  0  0  0999 V2000
    3.8321    5.2897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5325    3.9457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0774    6.4974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0808    5.8891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8241    6.2113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2385    3.5506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4044    2.8878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7620    2.8878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9388    5.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023    5.2761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8807    6.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    6.2660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6337    7.4646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6450    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411    4.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688    2.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    7.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0085    6.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5112    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9267    0.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    4.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6543    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    8.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4421    3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    2.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6021    2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1470    1.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    2.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    7.0196    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  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 46  1  1  0  0  0
  3  8  1  0  0  0  0
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  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8 48  1  1  0  0  0
  9 19  1  0  0  0  0
  9 14  1  0  0  0  0
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 10 18  1  0  0  0  0
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 11 21  1  0  0  0  0
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 13 22  1  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  1  0  0  0
 19 27  1  0  0  0  0
 20 28  1  6  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  1  0  0  0
 23 31  1  0  0  0  0
 25 29  1  0  0  0  0
 26 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 35  1  1  0  0  0
 32 36  1  0  0  0  0
 32 37  2  0  0  0  0
 33 38  2  0  0  0  0
 33 39  1  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (994)
2055

>  <Formula> (994)
C35H49NO9

>  <MolWeight> (994)
627.76486

>  <Cat> (994)
S3907

>  <Name> (994)
Bulleyaconi cine A

>  <Synonyms> (994)
Bulleyaconitine A, Bulleyaconi cine A

>  <Target> (994)
Sodium channel

>  <Form> (994)
free base

>  <CAS> (994)
107668-79-1

>  <URL> (994)
http://www.selleckchem.com/products/bulleyaconi-cine-a.html

$$$$
S3909 Catalpol.cdx
csChFnd80/07282111202D

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    6.7898    4.4419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3288    6.7111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2655    6.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036    5.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9533    5.1155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8065    3.0364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6696    6.4892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6621    6.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1986    4.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    2.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9846    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949    7.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1989    3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494    2.3776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6369    3.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    1.2677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2495    3.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.2685    8.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  1  0  0  0
  3  8  1  0  0  0  0
  3  4  1  0  0  0  0
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  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  1  0  0  0
  7 11  1  1  0  0  0
  7 12  1  0  0  0  0
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 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
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M  END
>  <Mol_ID> (995)
2057

>  <Formula> (995)
C15H22O10

>  <MolWeight> (995)
362.32918

>  <Cat> (995)
S3909

>  <Name> (995)
Catalpol

>  <Synonyms> (995)
Catalpol, catalpinoside, Digitalis purpurea L

>  <Target> (995)
Others

>  <Form> (995)
free base

>  <CAS> (995)
2415-24-9

>  <URL> (995)
http://www.selleckchem.com/products/catalpol.html

$$$$
S3910 4',7-Dimethoxyisoflavone.cdx
csChFnd80/07282111202D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
    7.2746    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
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (996)
2058

>  <Formula> (996)
C17H14O4

>  <MolWeight> (996)
282.29066

>  <Cat> (996)
S3910

>  <Name> (996)
4',7-Dimethoxyisoflavone

>  <Synonyms> (996)
N/A

>  <Target> (996)
Others

>  <Form> (996)
free base

>  <CAS> (996)
1157-39-7

>  <URL> (996)
http://www.selleckchem.com/products/4-7-dimethoxyisoflavone.html

$$$$
S3922 (-)-epigallocatechin.cdx
csChFnd80/07282111202D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    7.2745    3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4840    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 20  2  0  0  0  0
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 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (997)
2059

>  <Formula> (997)
C15H14O7

>  <MolWeight> (997)
306.26746

>  <Cat> (997)
S3922

>  <Name> (997)
(-)-epigallocatechin

>  <Synonyms> (997)
N/A

>  <Target> (997)
Others

>  <Form> (997)
free base

>  <CAS> (997)
970-74-1

>  <URL> (997)
http://www.selleckchem.com/products/neg-rotation-epigallocatechin.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/07282111202D

 59 64  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (998)
2060

>  <Formula> (998)
C42H72O14

>  <MolWeight> (998)
801.01268

>  <Cat> (998)
S3923

>  <Name> (998)
Ginsenoside Rg1

>  <Synonyms> (998)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (998)
Others

>  <Form> (998)
free base

>  <CAS> (998)
22427-39-0

>  <URL> (998)
http://www.selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (999)
2061

>  <Formula> (999)
C54H92O23

>  <MolWeight> (999)
1109.29448

>  <Cat> (999)
S3924

>  <Name> (999)
Ginsenoside Rb1

>  <Synonyms> (999)
Gypenoside ¢ó

>  <Target> (999)
Others

>  <Form> (999)
free base

>  <CAS> (999)
41753-43-9

>  <URL> (999)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/07282111202D

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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9 14  1  6  0  0  0
  7 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  2  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  2  1  0  0  0  0
 10 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,000)
2062

>  <Formula> (1,000)
C21H20O8

>  <MolWeight> (1,000)
400.3787

>  <Cat> (1,000)
S2254

>  <Name> (1,000)
4'-Demethylepipodophyllotoxin

>  <Synonyms> (1,000)
DMEP

>  <Target> (1,000)
Microtubule Associated

>  <Form> (1,000)
free base

>  <CAS> (1,000)
6559-91-7

>  <URL> (1,000)
http://www.selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3865 Taurochenodeoxycholic acid.cdx
csChFnd80/07282111202D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.0113    3.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7919    2.8366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0113    4.9188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4707    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    3.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7919    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2358    5.5853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7919    5.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389    6.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4707    4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    2.8366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5829    4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358    6.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3429    1.4261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1080    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4482    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0234    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    2.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8731    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0855    6.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8731    8.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2980    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5104    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    7.5098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4228    6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9353    8.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0228    8.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    4.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    2.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5928    5.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
  7 38  1  6  0  0  0
  6 39  1  6  0  0  0
M  END
>  <Mol_ID> (1,001)
2066

>  <Formula> (1,001)
C26H45NO6S

>  <MolWeight> (1,001)
499.7036

>  <Cat> (1,001)
S3865

>  <Name> (1,001)
Taurochenodeoxycholic acid

>  <Synonyms> (1,001)
Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine

>  <Target> (1,001)
Others

>  <Form> (1,001)
free base

>  <CAS> (1,001)
516-35-8

>  <URL> (1,001)
http://www.selleckchem.com/products/taurochenodeoxycholic-acid.html

$$$$
S3868 Harmine.cdx
csChFnd80/07282111202D

 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> (1,002)
2068

>  <Formula> (1,002)
C13H12N2O

>  <MolWeight> (1,002)
212.24718

>  <Cat> (1,002)
S3868

>  <Name> (1,002)
Harmine

>  <Synonyms> (1,002)
telepathine

>  <Target> (1,002)
PPAR¦Ã,MAO-A

>  <Form> (1,002)
free base

>  <CAS> (1,002)
442-51-3

>  <URL> (1,002)
http://www.selleckchem.com/products/harmine.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/07282111202D

 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> (1,003)
2069

>  <Formula> (1,003)
C8H8O4

>  <MolWeight> (1,003)
168.14672

>  <Cat> (1,003)
S3869

>  <Name> (1,003)
Methyl protocatechuate

>  <Synonyms> (1,003)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (1,003)
Others

>  <Form> (1,003)
free base

>  <CAS> (1,003)
2150-43-8

>  <URL> (1,003)
http://www.selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/07282111202D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4229    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8514    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019    4.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (1,004)
2070

>  <Formula> (1,004)
C7H14O6

>  <MolWeight> (1,004)
194.18246

>  <Cat> (1,004)
S3870

>  <Name> (1,004)
D-Pinitol

>  <Synonyms> (1,004)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (1,004)
Others

>  <Form> (1,004)
free base

>  <CAS> (1,004)
10284-63-6

>  <URL> (1,004)
http://www.selleckchem.com/products/d-pinitol.html

$$$$
S3850 Glucosamine sulfate.cdx
csChFnd80/07282111202D

 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> (1,005)
2072

>  <Formula> (1,005)
C6H15NO9S

>  <MolWeight> (1,005)
277.2496

>  <Cat> (1,005)
S3850

>  <Name> (1,005)
Glucosamine sulfate

>  <Synonyms> (1,005)
D-Glucosaminesulfate, D-Glucosamine sulphate

>  <Target> (1,005)
Others

>  <Form> (1,005)
sulfate

>  <CAS> (1,005)
29031-19-4

>  <URL> (1,005)
http://www.selleckchem.com/products/glucosamine-sulfate.html

$$$$
S3851 Camphor.cdx
csChFnd80/07282111202D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,006)
2073

>  <Formula> (1,006)
C10H16O

>  <MolWeight> (1,006)
152.23344

>  <Cat> (1,006)
S3851

>  <Name> (1,006)
Camphor

>  <Synonyms> (1,006)
2-Bornanone, Bornan-2-one, 2-Camphanone, Formosa

>  <Target> (1,006)
Others

>  <Form> (1,006)
free base

>  <CAS> (1,006)
76-22-2

>  <URL> (1,006)
http://www.selleckchem.com/products/camphor.html

$$$$
S3855 Ethyl ferulate.cdx
csChFnd80/07282111202D

 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> (1,007)
2075

>  <Formula> (1,007)
C12H14O4

>  <MolWeight> (1,007)
222.23716

>  <Cat> (1,007)
S3855

>  <Name> (1,007)
Ethyl ferulate

>  <Synonyms> (1,007)
Ferulic acid ethyl ester, Ethyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (1,007)
Others

>  <Form> (1,007)
free base

>  <CAS> (1,007)
4046-02-0

>  <URL> (1,007)
http://www.selleckchem.com/products/ethyl-ferulate.html

$$$$
S3856 Allantoin.cdx
csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6434    0.7015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9245    0.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    2.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    3.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0975    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
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,008)
2076

>  <Formula> (1,008)
C4H6N4O3

>  <MolWeight> (1,008)
158.11544

>  <Cat> (1,008)
S3856

>  <Name> (1,008)
Allantoin

>  <Synonyms> (1,008)
Glyoxyldiureide, 5-Ureidohydantoin

>  <Target> (1,008)
Others

>  <Form> (1,008)
free base

>  <CAS> (1,008)
97-59-6

>  <URL> (1,008)
http://www.selleckchem.com/products/allantoin.html

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/07282111202D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2185    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    6.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,009)
2077

>  <Formula> (1,009)
C7H8O2

>  <MolWeight> (1,009)
124.13722

>  <Cat> (1,009)
S3857

>  <Name> (1,009)
4-Hydroxybenzyl alcohol

>  <Synonyms> (1,009)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (1,009)
Others

>  <Form> (1,009)
free base

>  <CAS> (1,009)
623-05-2

>  <URL> (1,009)
http://www.selleckchem.com/products/4-hydroxybenzyl-alcohol.html

$$$$
S3859 Vanillyl Alcohol.cdx
csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8493    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,010)
2079

>  <Formula> (1,010)
C8H10O3

>  <MolWeight> (1,010)
154.1632

>  <Cat> (1,010)
S3859

>  <Name> (1,010)
Vanillyl Alcohol

>  <Synonyms> (1,010)
4-Hydroxy-3-methoxybenzyl alcohol, Vanillin alcohol, Vanillic alcohol

>  <Target> (1,010)
Others

>  <Form> (1,010)
free base

>  <CAS> (1,010)
498-00-0

>  <URL> (1,010)
http://www.selleckchem.com/products/vanillyl-alcohol.html

$$$$
S3895 Sophoridine.cdx
csChFnd80/07282111202D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4421    2.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6631    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2211    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4421    0.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    4.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8842    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    7.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    3.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    5.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,011)
2081

>  <Formula> (1,011)
C15H24N2O

>  <MolWeight> (1,011)
248.36386

>  <Cat> (1,011)
S3895

>  <Name> (1,011)
Sophoridine

>  <Synonyms> (1,011)
5-Epidihydrosophocarpine, Dihydro-5-episophocarpine

>  <Target> (1,011)
Others

>  <Form> (1,011)
free base

>  <CAS> (1,011)
6882-68-4

>  <URL> (1,011)
http://www.selleckchem.com/products/sophoridine.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/07282111202D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3586    2.1648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9538    2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    1.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    4.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    5.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570    2.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9744    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    2.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,012)
2083

>  <Formula> (1,012)
C21H24O6

>  <MolWeight> (1,012)
372.41166

>  <Cat> (1,012)
S3897

>  <Name> (1,012)
(-)-Arctigenin

>  <Synonyms> (1,012)
N/A

>  <Target> (1,012)
Others

>  <Form> (1,012)
free base

>  <CAS> (1,012)
7770-78-7

>  <URL> (1,012)
http://www.selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/07282111202D

 27 31  0  0  0  0  0  0  0  0999 V2000
    9.4336    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459    4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378    1.7141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0787    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    5.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416    0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    4.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702    6.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9847    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    4.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    4.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    6.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,013)
2084

>  <Formula> (1,013)
C20H16N2O5

>  <MolWeight> (1,013)
364.35144

>  <Cat> (1,013)
S3898

>  <Name> (1,013)
Hydroxy Camptothecine

>  <Synonyms> (1,013)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (1,013)
DNA topoisomerase I

>  <Form> (1,013)
free base

>  <CAS> (1,013)
64439-81-2

>  <URL> (1,013)
http://www.selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3899 Hederagenin.cdx
csChFnd80/07282111202D

 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> (1,014)
2085

>  <Formula> (1,014)
C30H48O4

>  <MolWeight> (1,014)
472.69972

>  <Cat> (1,014)
S3899

>  <Name> (1,014)
Hederagenin

>  <Synonyms> (1,014)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (1,014)
Others

>  <Form> (1,014)
free base

>  <CAS> (1,014)
465-99-6

>  <URL> (1,014)
http://www.selleckchem.com/products/hederagenin.html

$$$$
S3900 Betulonic acid.cdx
csChFnd80/07282111202D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2865    4.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0721    3.4288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    3.4288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7153    5.5362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5010    6.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2865    5.5541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8576    4.1254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    2.0180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4288    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8045    7.6079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1261    5.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010    3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7689    6.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    6.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    5.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1796    7.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8936    8.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6976    7.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3401    9.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9834    4.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    4.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    8.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    2.7502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    4.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    6.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 27  1  6  0  0  0
  7  2  1  0  0  0  0
 13  2  1  0  0  0  0
  2 29  1  1  0  0  0
  3  7  1  0  0  0  0
 18  3  1  0  0  0  0
  3 30  1  1  0  0  0
  3  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 11  1  1  0  0  0
 15  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
 10  5  1  0  0  0  0
  5 36  1  6  0  0  0
 17  6  1  0  0  0  0
  6 37  1  1  0  0  0
  7 35  1  6  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8 34  1  6  0  0  0
 16  9  1  0  0  0  0
 31  9  1  0  0  0  0
 32  9  1  0  0  0  0
 21 10  1  0  0  0  0
 10 22  1  6  0  0  0
 24 11  2  0  0  0  0
 28 11  1  0  0  0  0
 14 12  1  0  0  0  0
 20 13  1  0  0  0  0
 15 21  1  0  0  0  0
 25 16  2  0  0  0  0
 23 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 26 22  2  0  0  0  0
 33 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,015)
2086

>  <Formula> (1,015)
C30H46O3

>  <MolWeight> (1,015)
454.68444

>  <Cat> (1,015)
S3900

>  <Name> (1,015)
Betulonic acid

>  <Synonyms> (1,015)
Liquidambaric acid

>  <Target> (1,015)
Others

>  <Form> (1,015)
free base

>  <CAS> (1,015)
4481-62-3

>  <URL> (1,015)
http://www.selleckchem.com/products/betulonic-acid.html

$$$$
S3903 Lycorine.cdx
csChFnd80/07282111202D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5793    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 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 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 13 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (1,016)
2088

>  <Formula> (1,016)
C16H17NO4

>  <MolWeight> (1,016)
287.31048

>  <Cat> (1,016)
S3903

>  <Name> (1,016)
Lycorine

>  <Synonyms> (1,016)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (1,016)
acetylcholinesterase 

>  <Form> (1,016)
free base

>  <CAS> (1,016)
476-28-8

>  <URL> (1,016)
http://www.selleckchem.com/products/lycorine.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/07282111202D

 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
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    0.6782    4.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,017)
2090

>  <Formula> (1,017)
C20H30O3

>  <MolWeight> (1,017)
318.4504

>  <Cat> (1,017)
S3905

>  <Name> (1,017)
Iso-Steviol

>  <Synonyms> (1,017)
N/A

>  <Target> (1,017)
Others

>  <Form> (1,017)
free base

>  <CAS> (1,017)
27975-19-5

>  <URL> (1,017)
http://www.selleckchem.com/products/iso-steviol.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/07282111202D

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    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
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  7 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,018)
2092

>  <Formula> (1,018)
C10H12O2

>  <MolWeight> (1,018)
164.20108

>  <Cat> (1,018)
S4761

>  <Name> (1,018)
Thymoquinone

>  <Synonyms> (1,018)
N/A

>  <Target> (1,018)
Others

>  <Form> (1,018)
free base

>  <CAS> (1,018)
490-91-5

>  <URL> (1,018)
http://www.selleckchem.com/products/thymoquinone.html

$$$$
S3816 Dehydroevodiamine.cdx
csChFnd80/07282111202D

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    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
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    0.0000    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  5  6  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 19  2  0  0  0  0
 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> (1,019)
2093

>  <Formula> (1,019)
C19H15N3O

>  <MolWeight> (1,019)
301.3419

>  <Cat> (1,019)
S3816

>  <Name> (1,019)
Dehydroevodiamine

>  <Synonyms> (1,019)
DHED

>  <Target> (1,019)
Others

>  <Form> (1,019)
inner salt

>  <CAS> (1,019)
67909-49-3

>  <URL> (1,019)
http://www.selleckchem.com/products/dehydroevodiamine.html

$$$$
S3818 Tectoridin.cdx
csChFnd80/07282111202D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4232    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    5.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    5.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    1.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0610    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2715    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4021    4.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1853    2.0978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.4947    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    3.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4338    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6928    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    4.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  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 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 13  1  1  0  0  0
 14 17  2  0  0  0  0
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 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
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 22 27  2  0  0  0  0
 23 27  1  0  0  0  0
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 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
 28 32  1  6  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,020)
2094

>  <Formula> (1,020)
C22H22O11

>  <MolWeight> (1,020)
462.40348

>  <Cat> (1,020)
S3818

>  <Name> (1,020)
Tectoridin

>  <Synonyms> (1,020)
Shekanin

>  <Target> (1,020)
Others

>  <Form> (1,020)
free base

>  <CAS> (1,020)
611-40-5

>  <URL> (1,020)
http://www.selleckchem.com/products/tectoridin.html

$$$$
S4789 5-Acetylsalicylic acid.cdx
csChFnd80/07282111202D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4273    4.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    6.2824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    6.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,021)
2095

>  <Formula> (1,021)
C9H8O4

>  <MolWeight> (1,021)
180.15742

>  <Cat> (1,021)
S4789

>  <Name> (1,021)
5-Acetylsalicylic acid

>  <Synonyms> (1,021)
5-acetyl-2-hydroxybenzoic acid, Mesalamine, Mesalazine

>  <Target> (1,021)
Immunology & Inflammation related

>  <Form> (1,021)
free base

>  <CAS> (1,021)
13110-96-8

>  <URL> (1,021)
http://www.selleckchem.com/products/5-acetylsalicylic-acid.html

$$$$
S4809 3-Indolepropionic acid.cdx
csChFnd80/07282111202D

 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> (1,022)
2099

>  <Formula> (1,022)
C11H11NO2

>  <MolWeight> (1,022)
189.21054

>  <Cat> (1,022)
S4809

>  <Name> (1,022)
3-Indolepropionic acid

>  <Synonyms> (1,022)
 indole-3-propionic acid, Indolepropionic acid

>  <Target> (1,022)
Others

>  <Form> (1,022)
free base

>  <CAS> (1,022)
830-96-6

>  <URL> (1,022)
http://www.selleckchem.com/products/3-indolepropionic-acid.html

$$$$
S4780 7-Methoxy-4-methylcoumarin.cdx
csChFnd80/07282111202D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,023)
2101

>  <Formula> (1,023)
C11H10O3

>  <MolWeight> (1,023)
190.1953

>  <Cat> (1,023)
S4780

>  <Name> (1,023)
7-Methoxy-4-methylcoumarin

>  <Synonyms> (1,023)
N/A

>  <Target> (1,023)
Others

>  <Form> (1,023)
free base

>  <CAS> (1,023)
2555-28-4

>  <URL> (1,023)
http://www.selleckchem.com/products/7-methoxy-4-methylcoumarin.html

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/07282111202D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,024)
2102

>  <Formula> (1,024)
C10H12O4

>  <MolWeight> (1,024)
196.19988

>  <Cat> (1,024)
S4781

>  <Name> (1,024)
Xanthoxyline

>  <Synonyms> (1,024)
Brevifolin

>  <Target> (1,024)
Others

>  <Form> (1,024)
free base

>  <CAS> (1,024)
90-24-4

>  <URL> (1,024)
http://www.selleckchem.com/products/xanthoxyline.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/07282111202D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4162    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,025)
2104

>  <Formula> (1,025)
C8H7NS

>  <MolWeight> (1,025)
149.21288

>  <Cat> (1,025)
S4783

>  <Name> (1,025)
Benzyl isothiocyanate

>  <Synonyms> (1,025)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (1,025)
Others

>  <Form> (1,025)
free base

>  <CAS> (1,025)
622-78-6

>  <URL> (1,025)
http://www.selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4785 Nicotinamide N-oxide.cdx
csChFnd80/07282111202D

 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> (1,026)
2106

>  <Formula> (1,026)
C6H6N2O2

>  <MolWeight> (1,026)
138.12404

>  <Cat> (1,026)
S4785

>  <Name> (1,026)
Nicotinamide N-oxide

>  <Synonyms> (1,026)
Nicotinamide 1-oxide, 1-oxynicotinamide, 1-Oxy-nicotinamide

>  <Target> (1,026)
Others

>  <Form> (1,026)
free base

>  <CAS> (1,026)
1986-81-8

>  <URL> (1,026)
http://www.selleckchem.com/products/nicotinamide-n-oxide.html

$$$$
S4787 Methyl syringate.cdx
csChFnd80/07282111202D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,027)
2107

>  <Formula> (1,027)
C10H12O5

>  <MolWeight> (1,027)
212.19928

>  <Cat> (1,027)
S4787

>  <Name> (1,027)
Methyl syringate

>  <Synonyms> (1,027)
Syringic Acid Methyl Ester

>  <Target> (1,027)
TRPA1 

>  <Form> (1,027)
free base

>  <CAS> (1,027)
884-35-5

>  <URL> (1,027)
http://www.selleckchem.com/products/methyl-syringate.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/07282111202D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5490    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    4.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    6.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,028)
2109

>  <Formula> (1,028)
C10H12O2

>  <MolWeight> (1,028)
164.20108

>  <Cat> (1,028)
S4771

>  <Name> (1,028)
¦Â-thujaplicin

>  <Synonyms> (1,028)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (1,028)
Others

>  <Form> (1,028)
free base

>  <CAS> (1,028)
499-44-5

>  <URL> (1,028)
http://www.selleckchem.com/products/beta-thujaplicin.html

$$$$
S4775 Cortodoxone.cdx
csChFnd80/07282111202D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.3181    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1062    2.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3181    4.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6509    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1201    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509    4.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0784    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4495    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    2.1177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8756    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    5.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347    4.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5873    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861    7.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4185    4.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    3.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 25  1  6  0  0  0
  2 26  1  1  0  0  0
  1 27  1  6  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (1,029)
2113

>  <Formula> (1,029)
C21H30O4

>  <MolWeight> (1,029)
346.4605

>  <Cat> (1,029)
S4775

>  <Name> (1,029)
Cortodoxone

>  <Synonyms> (1,029)
11-Deoxycortisol, cortexolone, 11-Desoxycortisol, 17¦Á,21-dihydroxyprogesterone

>  <Target> (1,029)
Glucocorticoid Receptor

>  <Form> (1,029)
free base

>  <CAS> (1,029)
152-58-9

>  <URL> (1,029)
http://www.selleckchem.com/products/cortodoxone.html

$$$$
S4777 Plumbagin.cdx
csChFnd80/07282111202D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,030)
2115

>  <Formula> (1,030)
C11H8O3

>  <MolWeight> (1,030)
188.17942

>  <Cat> (1,030)
S4777

>  <Name> (1,030)
Plumbagin

>  <Synonyms> (1,030)
Plumbagine, Plumbaein, Plumbagone

>  <Target> (1,030)
Others

>  <Form> (1,030)
free base

>  <CAS> (1,030)
481-42-5

>  <URL> (1,030)
http://www.selleckchem.com/products/plumbagin.html

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/07282111202D

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    8.4996    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5040    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9397    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7259    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    3.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    3.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    4.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,031)
2127

>  <Formula> (1,031)
C15H12O2

>  <MolWeight> (1,031)
224.25458

>  <Cat> (1,031)
S4763

>  <Name> (1,031)
4-Hydroxychalcone

>  <Synonyms> (1,031)
P-Cinnamoylphenol

>  <Target> (1,031)
Others

>  <Form> (1,031)
free base

>  <CAS> (1,031)
20426-12-4

>  <URL> (1,031)
http://www.selleckchem.com/products/4-hydroxychalcone.html

$$$$
S4765 Syringaldehyde.cdx
csChFnd80/07282111202D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    2.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    6.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    4.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,032)
2129

>  <Formula> (1,032)
C9H10O4

>  <MolWeight> (1,032)
182.1733

>  <Cat> (1,032)
S4765

>  <Name> (1,032)
Syringaldehyde

>  <Synonyms> (1,032)
Syringic aldehyde

>  <Target> (1,032)
Others

>  <Form> (1,032)
free base

>  <CAS> (1,032)
134-96-3

>  <URL> (1,032)
http://www.selleckchem.com/products/syringaldehyde.html

$$$$
S4768 Melibiose.cdx
csChFnd80/07282111202D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6562    3.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    3.5005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    2.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2151    2.0952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0065    4.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    1.4036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8644    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4398    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778    2.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    8.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  6  0  0  0
  6  9  1  0  0  0  0
 12  8  1  1  0  0  0
  9 13  1  6  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,033)
2131

>  <Formula> (1,033)
C12H22O11

>  <MolWeight> (1,033)
342.29648

>  <Cat> (1,033)
S4768

>  <Name> (1,033)
Melibiose

>  <Synonyms> (1,033)
Galalpha1-6Glcbeta

>  <Target> (1,033)
Others

>  <Form> (1,033)
free base

>  <CAS> (1,033)
585-99-9

>  <URL> (1,033)
http://www.selleckchem.com/products/melibiose.html

$$$$
S4807 Uracil 1-¦Â-D-arabinofuranoside.cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.9238    3.2923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9238    4.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    2.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    2.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7132    5.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424    5.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.1374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6155    1.1328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3830    2.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    6.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    4.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    6.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    7.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    8.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
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  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,034)
2132

>  <Formula> (1,034)
C9H12N2O6

>  <MolWeight> (1,034)
244.20138

>  <Cat> (1,034)
S4807

>  <Name> (1,034)
Uracil 1-¦Â-D-arabinofuranoside

>  <Synonyms> (1,034)
Spongouridine, Arauridine, 1-beta-D-Arabinofuranosyluracil, Ara-U

>  <Target> (1,034)
Others

>  <Form> (1,034)
free base

>  <CAS> (1,034)
3083-77-0

>  <URL> (1,034)
http://www.selleckchem.com/products/uracil-1-beta-d-arabinofuranoside.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/07282111202D

122132  0  0  0  0  0  0  0  0999 V2000
   12.5946   10.9248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9904   10.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8929   12.1313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8984    9.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6846   12.1404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6942    9.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5871   13.3426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4929   12.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    9.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9828   13.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0847   12.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0942    9.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8832   14.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891   13.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8022    8.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946   10.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7808   13.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7980    8.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903   10.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4853   14.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1809   13.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2028    8.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9792   15.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887   14.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957   12.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6986    7.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098    6.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8865   12.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8780   14.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8110    6.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9042    7.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6754   16.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6830   14.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966   14.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3026   12.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    6.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974    7.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5137    4.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2890   12.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2811   14.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2315    6.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9728   18.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0729   16.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033   13.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9924   10.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9265    4.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7295    4.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6674   19.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,035)
2135

>  <Formula> (1,035)
C76H52O46

>  <MolWeight> (1,035)
1701.19848

>  <Cat> (1,035)
S3951

>  <Name> (1,035)
Tannic acid

>  <Synonyms> (1,035)
Gallotannic acid

>  <Target> (1,035)
CXCR4 

>  <Form> (1,035)
free base

>  <CAS> (1,035)
1401-55-4

>  <URL> (1,035)
http://www.selleckchem.com/products/tannic-acid.html

$$$$
S3967 Flavone.cdx
csChFnd80/07282111202D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4322    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    4.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    6.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    0.6936    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
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M  END
>  <Mol_ID> (1,036)
2136

>  <Formula> (1,036)
C15H10O2

>  <MolWeight> (1,036)
222.2387

>  <Cat> (1,036)
S3967

>  <Name> (1,036)
Flavone

>  <Synonyms> (1,036)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (1,036)
Others

>  <Form> (1,036)
free base

>  <CAS> (1,036)
525-82-6

>  <URL> (1,036)
http://www.selleckchem.com/products/flavone.html

$$$$
S3975 Protocatechuic acid.cdx
csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    3.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    5.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4010    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
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M  END
>  <Mol_ID> (1,037)
2137

>  <Formula> (1,037)
C7H6O4

>  <MolWeight> (1,037)
154.12014

>  <Cat> (1,037)
S3975

>  <Name> (1,037)
Protocatechuic acid

>  <Synonyms> (1,037)
3,4-Dihydroxybenzoic acid, Protocatechuate

>  <Target> (1,037)
Others

>  <Form> (1,037)
free base

>  <CAS> (1,037)
99-50-3

>  <URL> (1,037)
http://www.selleckchem.com/products/protocatechuic-acid.html

$$$$
S3978 5-Phenyl-2,4-pentadienoic acid.cdx
csChFnd80/07282111202D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4236    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    1.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    4.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
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  8 10  2  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> (1,038)
2140

>  <Formula> (1,038)
C11H10O2

>  <MolWeight> (1,038)
174.1959

>  <Cat> (1,038)
S3978

>  <Name> (1,038)
5-Phenyl-2,4-pentadienoic acid

>  <Synonyms> (1,038)
5-Phenylpenta-2,4-dienoic acid

>  <Target> (1,038)
Others

>  <Form> (1,038)
free base

>  <CAS> (1,038)
1552-94-9

>  <URL> (1,038)
http://www.selleckchem.com/products/5-phenyl-2-4-pentadienoic-acid.html

$$$$
CEFTIN (cefuroxime axetil).cdx
csChFnd80/07282111202D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.3817    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817    2.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7817    2.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7817    3.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    1.6481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2066    2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2066    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    4.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4148    4.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6230    3.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8313    4.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7859    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2024    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2024    7.9359    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.4106    8.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6188    7.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6188    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8271    8.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9817    2.3481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    2.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    0.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    3.7408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    4.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817    0.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7817    0.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8313    5.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0395    3.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    8.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    2.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    0.2466    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  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  4  1  0  0  0  0
  1  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
  2 29  1  1  0  0  0
  3 30  1  1  0  0  0
 12 31  2  0  0  0  0
 12 32  1  0  0  0  0
 16 33  1  0  0  0  0
 28 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 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,039)
2142

>  <Formula> (1,039)
C20H22N4O10S

>  <MolWeight> (1,039)
510.47448

>  <Cat> (1,039)
S4813

>  <Name> (1,039)
Cefuroxime axetil

>  <Synonyms> (1,039)
N/A

>  <Target> (1,039)
Antifection

>  <Form> (1,039)
free base

>  <CAS> (1,039)
64544-07-6

>  <URL> (1,039)
http://www.selleckchem.com/products/cefuroxime-axetil.html

$$$$
S4843 Potassium acetate.cdx
csChFnd80/07282111202D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    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
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,040)
2143

>  <Formula> (1,040)
C2H3KO2

>  <MolWeight> (1,040)
98.14232

>  <Cat> (1,040)
S4843

>  <Name> (1,040)
Potassium acetate

>  <Synonyms> (1,040)
Diuretic salt, Potassium ethanoate

>  <Target> (1,040)
Others

>  <Form> (1,040)
potassium salt

>  <CAS> (1,040)
127-08-2

>  <URL> (1,040)
http://www.selleckchem.com/products/potassium-acetate.html

$$$$
S4844 Cefcapene Pivoxil Hydrochloride.cdx
csChFnd80/07282111202D

 41 41  0  0  0  0  0  0  0  0999 V2000
    9.8469    3.9919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469    5.3985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0326    3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224    3.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224    5.3985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0326    6.1425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2626    3.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0326    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    3.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176    6.2751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2626    5.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5073    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2405    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6633    4.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4703    1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    6.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6633    5.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7224    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    5.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    7.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5439    6.1939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8714    6.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9376    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    4.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    6.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    8.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1823    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9376    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    3.8298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331    5.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3826    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6003    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8837    6.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    0.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052    1.6925    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    9.7223    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 38  1  6  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  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 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  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 37  1  0  0  0  0
 29 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,041)
2144

>  <Formula> (1,041)
C23H32ClN5O9S2

>  <MolWeight> (1,041)
622.11128

>  <Cat> (1,041)
S4844

>  <Name> (1,041)
Cefcapene Pivoxil Hydrochloride

>  <Synonyms> (1,041)
N/A

>  <Target> (1,041)
Others

>  <Form> (1,041)
hydrochloride, hydrate

>  <CAS> (1,041)
147816-24-8

>  <URL> (1,041)
http://www.selleckchem.com/products/cefcapene-pivoxil-hydrochloride.html

$$$$
S5005 Cefotiam hydrochloride.cdx
csChFnd80/07282111202D

 37 38  0  0  0  0  0  0  0  0999 V2000
   17.5936    5.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9575    3.7332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1960    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5836    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5836    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1960    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.4084    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1960    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5936    1.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4084    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6209    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4084    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2413    4.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8333    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8790    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2514    5.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0457    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5267    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3247    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1921    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4387    3.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0249    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2615    1.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6158    4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5615    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    3.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6269    1.8792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.9472    4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1663    5.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0783    6.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4733    6.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   27.8056    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.8056    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  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  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 17  1  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
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  7  8  1  0  0  0  0
 10 13  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
  8  1  1  1  0  0  0
 16  1  1  0  0  0  0
 11  2  1  0  0  0  0
 29  3  1  0  0  0  0
  5 35  1  6  0  0  0
M  END
>  <Mol_ID> (1,042)
2145

>  <Formula> (1,042)
C18H25Cl2N9O4S3

>  <MolWeight> (1,042)
598.55

>  <Cat> (1,042)
S5005

>  <Name> (1,042)
Cefotiam hydrochloride

>  <Synonyms> (1,042)
Cefotiam dihydrochloride, Halospor, Pansporin, Pansporine

>  <Target> (1,042)
Antifection

>  <Form> (1,042)
dihydrochloride

>  <CAS> (1,042)
66309-69-1

>  <URL> (1,042)
http://www.selleckchem.com/products/cefotiam-hydrochloride.html

$$$$
S5009 Brivudine.cdx
csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9299    3.2877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9299    4.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    2.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6067    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7166    6.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    4.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    6.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    7.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    7.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    8.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    6.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180    7.4726    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,043)
2146

>  <Formula> (1,043)
C11H13BrN2O5

>  <MolWeight> (1,043)
333.13532

>  <Cat> (1,043)
S5009

>  <Name> (1,043)
Brivudine

>  <Synonyms> (1,043)
BVDU

>  <Target> (1,043)
Antifection

>  <Form> (1,043)
free base

>  <CAS> (1,043)
69304-47-8

>  <URL> (1,043)
http://www.selleckchem.com/products/brivudine.html

$$$$
S3985 Methyl 4-hydroxybenzoate.cdx
csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6354    2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    2.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,044)
2147

>  <Formula> (1,044)
C8H8O3

>  <MolWeight> (1,044)
152.14732

>  <Cat> (1,044)
S3985

>  <Name> (1,044)
Methyl 4-hydroxybenzoate

>  <Synonyms> (1,044)
Methylparaben, Methyl paraben, Methyl p-hydroxybenzoate, Nipagin, Methyl parahydroxybenzoate

>  <Target> (1,044)
Others

>  <Form> (1,044)
free base

>  <CAS> (1,044)
99-76-3

>  <URL> (1,044)
http://www.selleckchem.com/products/methyl-4-hydroxybenzoate.html

$$$$
S3990 Trans-Anethole.cdx
csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6483    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,045)
2151

>  <Formula> (1,045)
C10H12O

>  <MolWeight> (1,045)
148.20168

>  <Cat> (1,045)
S3990

>  <Name> (1,045)
Trans-Anethole

>  <Synonyms> (1,045)
4-Propenylanisole

>  <Target> (1,045)
Others

>  <Form> (1,045)
free base

>  <CAS> (1,045)
4180-23-8

>  <URL> (1,045)
http://www.selleckchem.com/products/trans-tnethole.html

$$$$
S3995 Guaiazulene.cdx
csChFnd80/07282111202D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.2834    3.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    4.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    5.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    3.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    5.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,046)
2156

>  <Formula> (1,046)
C15H18

>  <MolWeight> (1,046)
198.30342

>  <Cat> (1,046)
S3995

>  <Name> (1,046)
Guaiazulene

>  <Synonyms> (1,046)
azulon, Vetivazulen

>  <Target> (1,046)
Others

>  <Form> (1,046)
free base

>  <CAS> (1,046)
489-84-9

>  <URL> (1,046)
http://www.selleckchem.com/products/guaiazulene.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/07282111202D

 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> (1,047)
2157

>  <Formula> (1,047)
C8H14O2S2

>  <MolWeight> (1,047)
206.32556

>  <Cat> (1,047)
S3996

>  <Name> (1,047)
Thioctic acid

>  <Synonyms> (1,047)
DL-¦Á-Lipoic Acid

>  <Target> (1,047)
Others

>  <Form> (1,047)
free base

>  <CAS> (1,047)
1077-28-7

>  <URL> (1,047)
http://www.selleckchem.com/products/thioctic-acid.html

$$$$
S3997 Oxaceprol.cdx
csChFnd80/07282111202D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6218    2.9090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4980    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    4.2467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9939    3.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    1.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    0.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,048)
2158

>  <Formula> (1,048)
C7H11NO4

>  <MolWeight> (1,048)
173.16654

>  <Cat> (1,048)
S3997

>  <Name> (1,048)
Oxaceprol

>  <Synonyms> (1,048)
N-acetyl-L-hydroxyproline

>  <Target> (1,048)
Others

>  <Form> (1,048)
free base

>  <CAS> (1,048)
33996-33-7

>  <URL> (1,048)
http://www.selleckchem.com/products/oxaceprol.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/07282111202D

 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> (1,049)
2159

>  <Formula> (1,049)
C8H14O2S2

>  <MolWeight> (1,049)
206.32556

>  <Cat> (1,049)
S3998

>  <Name> (1,049)
(+)-¦Á-Lipoic acid

>  <Synonyms> (1,049)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (1,049)
Others

>  <Form> (1,049)
free base

>  <CAS> (1,049)
1200-22-2

>  <URL> (1,049)
http://www.selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S3999 ¦Á-santonin.cdx
csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8068    2.7493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6254    3.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026    3.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0858    1.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    4.8030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4038    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233    4.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4735    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    5.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    5.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    6.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1735    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    4.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.9515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  6  0  0  0
  8  9  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,050)
2160

>  <Formula> (1,050)
C15H18O3

>  <MolWeight> (1,050)
246.30162

>  <Cat> (1,050)
S3999

>  <Name> (1,050)
¦Á-santonin

>  <Synonyms> (1,050)
N/A

>  <Target> (1,050)
Others

>  <Form> (1,050)
free base

>  <CAS> (1,050)
481-06-1

>  <URL> (1,050)
http://www.selleckchem.com/products/alpha-santonin.html

$$$$
S4812 Ceftizoxime.cdx
csChFnd80/07282111202D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.9527    2.7402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    4.1455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9527    4.1455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4293    7.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Synonyms> (1,051)
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>  <Target> (1,051)
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>  <CAS> (1,051)
68401-81-0

>  <URL> (1,051)
http://www.selleckchem.com/products/ceftizoxime.html

$$$$
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csChFnd80/07282111202D

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>  <Name> (1,052)
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>  <Synonyms> (1,052)
TMC-207

>  <Target> (1,052)
Antifection

>  <Form> (1,052)
fumarate

>  <CAS> (1,052)
845533-86-0

>  <URL> (1,052)
http://www.selleckchem.com/products/bedaquiline-fumarate.html

$$$$
S4935 Asunaprevir.cdx
csChFnd80/07282111202D

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>  <Formula> (1,053)
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>  <Cat> (1,053)
S4935

>  <Name> (1,053)
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>  <Synonyms> (1,053)
BMS-650032

>  <Target> (1,053)
hepatitis C virus enzyme serine protease NS

>  <Form> (1,053)
free base

>  <CAS> (1,053)
630420-16-5

>  <URL> (1,053)
http://www.selleckchem.com/products/asunaprevir.html

$$$$
S5007 Delamanid.cdx
csChFnd80/07282111202D

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 35 36  2  0  0  0  0
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M  END
>  <Mol_ID> (1,054)
2167

>  <Formula> (1,054)
C25H25F3N4O6

>  <MolWeight> (1,054)
534.4844096

>  <Cat> (1,054)
S5007

>  <Name> (1,054)
Delamanid

>  <Synonyms> (1,054)
OPC-67683

>  <Target> (1,054)
Others

>  <Form> (1,054)
free base

>  <CAS> (1,054)
681492-22-8

>  <URL> (1,054)
http://www.selleckchem.com/products/delamanid.html

$$$$
S5015 Simeprevir.cdx
csChFnd80/07282111202D

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 39 40  2  0  0  0  0
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M  END
>  <Mol_ID> (1,055)
2168

>  <Formula> (1,055)
C38H47N5O7S2

>  <MolWeight> (1,055)
749.93908

>  <Cat> (1,055)
S5015

>  <Name> (1,055)
TMC-435, TMC-435350

>  <Synonyms> (1,055)
TMC-435, TMC-435350

>  <Target> (1,055)
HCV NS3/4A protease

>  <Form> (1,055)
free base

>  <CAS> (1,055)
923604-59-5

>  <URL> (1,055)
http://www.selleckchem.com/products/simeprevir.html

$$$$
S3879 kaempferide.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,056)
2169

>  <Formula> (1,056)
C16H12O6

>  <MolWeight> (1,056)
300.26288

>  <Cat> (1,056)
S3879

>  <Name> (1,056)
kaempferide

>  <Synonyms> (1,056)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (1,056)
Others

>  <Form> (1,056)
free base

>  <CAS> (1,056)
491-54-3
491-54-3

>  <URL> (1,056)
http://selleckchem.com/products/kaempferide.html

$$$$
S4978 Azathramycin.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,057)
2170

>  <Formula> (1,057)
C37H70N2O12

>  <MolWeight> (1,057)
734.9579

>  <Cat> (1,057)
S4978

>  <Name> (1,057)
Azathramycin

>  <Synonyms> (1,057)
Azaerythromycin A, Azaerythromycin

>  <Target> (1,057)
Anti-infection

>  <CAS> (1,057)
76801-85-9

>  <URL> (1,057)
http://selleckchem.com/products/azathramycin.html

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,058)
2172

>  <Formula> (1,058)
C30H50O5

>  <MolWeight> (1,058)
490.715

>  <Cat> (1,058)
S4981

>  <Name> (1,058)
Cyclogalegenol

>  <Synonyms> (1,058)
Astramembrangenin, Cyclosieversigenin

>  <Target> (1,058)
Telomerase

>  <CAS> (1,058)
78574-94-4

>  <URL> (1,058)
http://selleckchem.com/products/cyclogalegenol.html

$$$$
S4990 TBHQ.cdx
csChFnd80/07282111202D

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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
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 10 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,059)
2180

>  <Formula> (1,059)
C10H14O2

>  <MolWeight> (1,059)
166.21696

>  <Cat> (1,059)
S4990

>  <Name> (1,059)
TBHQ

>  <Synonyms> (1,059)
Tert-butylhydroquinone

>  <Target> (1,059)
Nrf2

>  <Form> (1,059)
free base

>  <CAS> (1,059)
1948-33-0

>  <URL> (1,059)
http://selleckchem.com/products/tbhq.html

$$$$
S5023 Nadolol.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,060)
2181

>  <Formula> (1,060)
C17H27NO4

>  <MolWeight> (1,060)
309.40058

>  <Cat> (1,060)
S5023

>  <Name> (1,060)
Nadolol

>  <Synonyms> (1,060)
Corgard, Solgol, Anabet

>  <Target> (1,060)
Androgen Receptor

>  <Form> (1,060)
free base

>  <CAS> (1,060)
42200-33-9

>  <URL> (1,060)
http://selleckchem.com/products/nadolol.html

$$$$
S3776 Sophoricoside.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,061)
2182

>  <Formula> (1,061)
C21H20O10

>  <MolWeight> (1,061)
432.3775

>  <Cat> (1,061)
S3776

>  <Name> (1,061)
Sophoricoside

>  <Synonyms> (1,061)
N/A

>  <Target> (1,061)
Immunology & Inflammation related

>  <CAS> (1,061)
152-95-4

>  <URL> (1,061)
http://selleckchem.com/products/sophoricoside.html

$$$$
S4878 Neticonazole Hydrochloride.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,062)
2185

>  <Formula> (1,062)
C17H23ClN2OS

>  <MolWeight> (1,062)
338.89532

>  <Cat> (1,062)
S4878

>  <Name> (1,062)
Neticonazole Hydrochloride

>  <Synonyms> (1,062)
N/A

>  <Target> (1,062)
Anti-infection

>  <Form> (1,062)
hydrochloride 

>  <CAS> (1,062)
130773-02-3

>  <URL> (1,062)
http://selleckchem.com/products/neticonazole-hydrochloride.html

$$$$
S4994 Methylcobalamin.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,063)
2187

>  <Formula> (1,063)
C63H91CoN13O14P

>  <MolWeight> (1,063)
1344.382301

>  <Cat> (1,063)
S4994

>  <Name> (1,063)
Methylcobalamin

>  <Synonyms> (1,063)
Mecobalamin, Vancomin, Methycobal, Cobametin

>  <Target> (1,063)
Vitamin

>  <Form> (1,063)
inner salt

>  <CAS> (1,063)
13422-55-4

>  <URL> (1,063)
http://selleckchem.com/products/methylcobalamin.html

$$$$
S4837 Ibudilast.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,064)
2189

>  <Formula> (1,064)
C14H18N2O

>  <MolWeight> (1,064)
230.30552

>  <Cat> (1,064)
S4837

>  <Name> (1,064)
Ibudilast

>  <Synonyms> (1,064)
KC-404, AV411, MN166

>  <Target> (1,064)
PDE

>  <Form> (1,064)
free base

>  <CAS> (1,064)
50847-11-5

>  <URL> (1,064)
http://selleckchem.com/products/Ibudilast.html

$$$$
S4848 Dalbavancin.cdx
csChFnd80/07282111202D

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free base

>  <CAS> (1,065)
171500-79-1

>  <URL> (1,065)
http://selleckchem.com/products/dalbavancin.html

$$$$
S4852 Gadopentetate Dimeglumine.cdx
csChFnd80/07282111202D

 54 53  0  0  0  0  0  0  0  0999 V2000
   16.1687    6.3350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3812    7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9563    7.0350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1687    4.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5936    6.3350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3812    8.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7439    6.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9563    8.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8060    7.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5936    4.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5314    7.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0185    6.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3190    6.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223    4.0541    0.0000 Gd  0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    5.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    2.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    4.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5401    6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2242    6.0787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6082    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    7.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    7.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398    1.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    0.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    7.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    8.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3087    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5212    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0963    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3087    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7336    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5212    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8839    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0963    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9460    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7336    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1585    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  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
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 11 13  1  0  0  0  0
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 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
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 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  6  0  0  0
 43 46  1  0  0  0  0
 43 47  1  6  0  0  0
 44 48  1  0  0  0  0
 44 49  1  6  0  0  0
 46 50  1  0  0  0  0
 46 51  1  1  0  0  0
 48 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
>  <Mol_ID> (1,066)
2191

>  <Formula> (1,066)
C28H54GdN5O20

>  <MolWeight> (1,066)
937.99986

>  <Cat> (1,066)
S4852

>  <Name> (1,066)
Gadopentetate Dimeglumine

>  <Synonyms> (1,066)
Gadopentetic acid dimeglumine, Gd-DTPA, Meglumine gadopentetate

>  <Target> (1,066)
Others

>  <Form> (1,066)
dimeglumine salt

>  <CAS> (1,066)
86050-77-3

>  <URL> (1,066)
http://selleckchem.com/products/gadopentetate-dimeglumine.html

$$$$
S5006 Teprenone.cdx
csChFnd80/07282111202D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,067)
2195

>  <Formula> (1,067)
C23H38O

>  <MolWeight> (1,067)
330.54722

>  <Cat> (1,067)
S5006

>  <Name> (1,067)
Teprenone

>  <Synonyms> (1,067)
geranylgeranylacetone, Tetraprenylacetone

>  <Target> (1,067)
Others

>  <CAS> (1,067)
6809-52-5

>  <URL> (1,067)
http://selleckchem.com/products/teprenone.html

$$$$
S5012 Octenidine Dihydrochloride.cdx
csChFnd80/07282111202D

 42 41  0  0  0  0  0  0  0  0999 V2000
   12.6204    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6204    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4079    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8328    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4079    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0452    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2577    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4701    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.1696    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.8069    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0193    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0193    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2318    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2318    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4442    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4442    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  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  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 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 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,068)
2196

>  <Formula> (1,068)
C36H64Cl2N4

>  <MolWeight> (1,068)
623.82616

>  <Cat> (1,068)
S5012

>  <Name> (1,068)
Octenidine Dihydrochloride

>  <Synonyms> (1,068)
N/A

>  <Target> (1,068)
Anti-infection

>  <CAS> (1,068)
70775-75-6

>  <URL> (1,068)
http://selleckchem.com/products/octenidine-ihydrochloride.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/07282111202D

 29 29  0  0  0  0  0  0  0  0999 V2000
   22.1836    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9712    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1836    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3960    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7587    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5463    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3339    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4841    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  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
  8 13  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
 14 15  1  6  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
 14 21  1  0  0  0  0
 14 11  1  0  0  0  0
  7  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,069)
2199

>  <Formula> (1,069)
C21H27Cl3N2O3

>  <MolWeight> (1,069)
461.80968

>  <Cat> (1,069)
S4849

>  <Name> (1,069)
Levocetirizine Dihydrochloride

>  <Synonyms> (1,069)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (1,069)
Histamine Receptor

>  <Form> (1,069)
dihydrochloride 

>  <CAS> (1,069)
130018-87-0

>  <URL> (1,069)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4863 4-Hydroxyphenylacetic acid.cdx
csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6234    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    2.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    0.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,070)
2202

>  <Formula> (1,070)
C8H8O3

>  <MolWeight> (1,070)
152.14732

>  <Cat> (1,070)
S4863

>  <Name> (1,070)
4-Hydroxyphenylacetic acid

>  <Synonyms> (1,070)
p-Hydroxyphenylacetic acid, parahydroxy phenylacetate

>  <Target> (1,070)
Others

>  <Form> (1,070)
free base

>  <CAS> (1,070)
156-38-7

>  <URL> (1,070)
http://selleckchem.com/products/4-hydroxyphenylacetic-acid.html

$$$$
S4869 Sulfamethoxazole sodium.cdx
csChFnd80/07282111202D

 18 19  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    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.4077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    1.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    3.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    2.4754    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
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 17 12  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
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,071)
2205

>  <Formula> (1,071)
C10H10N3NaO3S

>  <MolWeight> (1,071)
275.25947

>  <Cat> (1,071)
S4869

>  <Name> (1,071)
Sulfamethoxazole sodium

>  <Synonyms> (1,071)
N/A

>  <Target> (1,071)
Anti-infection

>  <CAS> (1,071)
4563-84-2

>  <URL> (1,071)
http://selleckchem.com/products/sulfamethoxazole-sodium.html

$$$$
S4876 Robenidine Hydrochoride.cdx
csChFnd80/07282111202D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6176    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    4.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    5.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    3.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    4.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    2.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1885    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7189    2.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    4.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9712    3.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1888    2.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4342    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4342    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6587    2.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6236    5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8831    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8831    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0657    5.2236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2538    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  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
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,072)
2206

>  <Formula> (1,072)
C15H14Cl3N5

>  <MolWeight> (1,072)
370.66416

>  <Cat> (1,072)
S4876

>  <Name> (1,072)
Robenidine Hydrochoride

>  <Synonyms> (1,072)
Dexium, Nugatex, Rasexinium, Toraxine

>  <Target> (1,072)
Anti-infection

>  <Form> (1,072)
hydrochloride 

>  <CAS> (1,072)
25875-50-7

>  <URL> (1,072)
http://selleckchem.com/products/robenidine-hydrochoride.html

$$$$
S4952 Fumaric acid.cdx
csChFnd80/07282111202D

  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> (1,073)
2211

>  <Formula> (1,073)
C4H4O4

>  <MolWeight> (1,073)
116.07216

>  <Cat> (1,073)
S4952

>  <Name> (1,073)
Fumaric acid

>  <Synonyms> (1,073)
2-Butenedioic acid, Trans-Butenedioic acid, Allomaleic acid, Boletic acid, Donitic acid, Lichenic aci

>  <Target> (1,073)
Others

>  <Form> (1,073)
free base

>  <CAS> (1,073)
110-17-8

>  <URL> (1,073)
http://selleckchem.com/products/fumaric-acid.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/07282111202D

 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> (1,074)
2212

>  <Formula> (1,074)
C18H16O7

>  <MolWeight> (1,074)
344.31544

>  <Cat> (1,074)
S4953

>  <Name> (1,074)
Usnic acid

>  <Synonyms> (1,074)
Usniacin

>  <Target> (1,074)
Others

>  <Form> (1,074)
free base

>  <CAS> (1,074)
125-46-2

>  <URL> (1,074)
http://selleckchem.com/products/usnic-acid.html

$$$$
S2501 Pyrantel pamoate.cdx
csChFnd80/07282111202D

 43 47  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    9.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580   10.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8711    4.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6629    3.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4401    5.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6506    6.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0793    3.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2896    4.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4968    3.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7761    4.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7129    3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0129    1.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6435    2.1512    0.0000 S   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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 43 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,075)
2214

>  <Formula> (1,075)
C34H30N2O6S

>  <MolWeight> (1,075)
594.6768

>  <Cat> (1,075)
S2501

>  <Name> (1,075)
Pyrantel Pamoate 

>  <Synonyms> (1,075)
Pyrantel Embonate

>  <Target> (1,075)
Anti-infection

>  <Form> (1,075)
salt

>  <CAS> (1,075)
22204-24-6

>  <URL> (1,075)
http://selleckchem.com/products/Pyrantel-pamoate(Pyrantel-embonate).html

$$$$
S4815 L-Cysteine HCL.cdx
csChFnd80/07282111202D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4142    1.5948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6264    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    0.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    3.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,076)
2216

>  <Formula> (1,076)
C3H8ClNO2S

>  <MolWeight> (1,076)
157.61912

>  <Cat> (1,076)
S4815

>  <Name> (1,076)
L-Cysteine HCl

>  <Synonyms> (1,076)
N/A

>  <Target> (1,076)
Others

>  <Form> (1,076)
hydrochloride 

>  <CAS> (1,076)
52-89-1

>  <URL> (1,076)
http://selleckchem.com/products/l-cysteine-hcl.html

$$$$
S4816 Diatrizoate sodium.cdx
csChFnd80/07282111202D

 21 20  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    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
    7.2746    1.4000    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
    7.2746    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 I   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
    3.6373    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
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 I   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
    6.0622    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212    6.3392    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
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,077)
2217

>  <Formula> (1,077)
C11H8I3N2NaO4

>  <MolWeight> (1,077)
635.8954

>  <Cat> (1,077)
S4816

>  <Name> (1,077)
Diatrizoate sodium

>  <Synonyms> (1,077)
amidotrizoate sodium, Hypaque sodium, Triombrin

>  <Target> (1,077)
Others

>  <CAS> (1,077)
737-31-5

>  <URL> (1,077)
http://selleckchem.com/products/diatrizoate-sodium.html

$$$$
S4819 Saccharin.cdx
csChFnd80/07282111202D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4266    1.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471    1.2832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    3.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    2.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    0.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898    4.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    3.1348    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
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,078)
2218

>  <Formula> (1,078)
C7H5NO3S

>  <MolWeight> (1,078)
183.1845

>  <Cat> (1,078)
S4819

>  <Name> (1,078)
Saccharin

>  <Synonyms> (1,078)
Benzoic sulfimide, O-Sulfobenzimide, O-Benzoic sulfimide, Saccharimide

>  <Target> (1,078)
Others

>  <Form> (1,078)
free base

>  <CAS> (1,078)
29769

>  <URL> (1,078)
http://selleckchem.com/products/saccharin.html

$$$$
S4832 Tolmetin.cdx
csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.2409    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    3.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    5.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    6.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3185    4.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 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
M  END
>  <Mol_ID> (1,079)
2221

>  <Formula> (1,079)
C15H15NO3

>  <MolWeight> (1,079)
257.2845

>  <Cat> (1,079)
S4832

>  <Name> (1,079)
Tolmetin

>  <Synonyms> (1,079)
Tolectin

>  <Target> (1,079)
Immunology & Inflammation related

>  <Form> (1,079)
free base

>  <CAS> (1,079)
26171-23-3

>  <URL> (1,079)
http://selleckchem.com/products/tolmetin.html

$$$$
S4835 Aceclofenac.cdx
csChFnd80/07282111202D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  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
    0.0000    0.7000    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
   12.1244    4.9000    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
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,080)
2222

>  <Formula> (1,080)
C16H13Cl2NO4

>  <MolWeight> (1,080)
354.18472

>  <Cat> (1,080)
S4835

>  <Name> (1,080)
Aceclofenac

>  <Synonyms> (1,080)
Preservex, Airtal

>  <Target> (1,080)
Immunology & Inflammation related

>  <Form> (1,080)
free base

>  <CAS> (1,080)
89796-99-6

>  <URL> (1,080)
http://selleckchem.com/products/aceclofenac.html

$$$$
S4839 Mosapride.cdx
csChFnd80/07282111202D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6390    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4883    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9124    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    6.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    5.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
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  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
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 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 20  1  0  0  0  0
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 20 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,081)
2223

>  <Formula> (1,081)
C21H25ClFN3O3

>  <MolWeight> (1,081)
421.8929032

>  <Cat> (1,081)
S4839

>  <Name> (1,081)
Mosapride

>  <Synonyms> (1,081)
N/A

>  <Target> (1,081)
5-HT Receptor

>  <CAS> (1,081)
112885-41-3

>  <URL> (1,081)
http://selleckchem.com/products/mosapride.html

$$$$
S4861 Oxindole.cdx
csChFnd80/07282111202D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4520    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,082)
2225

>  <Formula> (1,082)
C8H7NO

>  <MolWeight> (1,082)
133.14728

>  <Cat> (1,082)
S4861

>  <Name> (1,082)
Oxindole

>  <Synonyms> (1,082)
2-indolone, 2-Oxindole, Indolin-2-one

>  <Target> (1,082)
Others

>  <Form> (1,082)
free base

>  <CAS> (1,082)
59-48-3

>  <URL> (1,082)
http://selleckchem.com/products/oxindole.html

$$$$
S4874 Cefazedone.cdx
csChFnd80/07282111202D

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   10.1414    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.5663    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
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 30 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,083)
2227

>  <Formula> (1,083)
C18H15Cl2N5O5S3

>  <MolWeight> (1,083)
548.4432

>  <Cat> (1,083)
S4874

>  <Name> (1,083)
Cefazedone

>  <Synonyms> (1,083)
Refosporen, Cefazedonum 

>  <Target> (1,083)
Anti-infection

>  <Form> (1,083)
free base

>  <CAS> (1,083)
56187-47-4

>  <URL> (1,083)
http://selleckchem.com/products/cefazedone.html

$$$$
S4875 Cephapirin Benzathine.cdx
csChFnd80/07282111202D

 76 81  0  0  0  0  0  0  0  0999 V2000
    9.7267   11.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3250   13.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,084)
2228

>  <Formula> (1,084)
C50H54N8O12S4

>  <MolWeight> (1,084)
1087.27016

>  <Cat> (1,084)
S4875

>  <Name> (1,084)
Cephapirin Benzathine

>  <Synonyms> (1,084)
N/A

>  <Target> (1,084)
Anti-infection

>  <Form> (1,084)
salt

>  <CAS> (1,084)
97468-37-6

>  <URL> (1,084)
http://selleckchem.com/products/cephapirin-benzathine.html

$$$$
S4882 Resorantel.cdx
csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2623    2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838    2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6971    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838    4.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6971    0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4185    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9079    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
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 13 15  2  0  0  0  0
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 16 17  2  0  0  0  0
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M  END
>  <Mol_ID> (1,085)
2229

>  <Formula> (1,085)
C13H10BrNO3

>  <MolWeight> (1,085)
308.1274

>  <Cat> (1,085)
S4882

>  <Name> (1,085)
Resorantel

>  <Synonyms> (1,085)
N/A

>  <Target> (1,085)
Anti-infection

>  <Form> (1,085)
free base

>  <CAS> (1,085)
20788-07-2

>  <URL> (1,085)
http://selleckchem.com/products/resorantel.html

$$$$
S4885 Taurolidine.cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.6240    2.1531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    0.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9751    1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861    3.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    2.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    3.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  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  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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M  END
>  <Mol_ID> (1,086)
2231

>  <Formula> (1,086)
C7H16N4O4S2

>  <MolWeight> (1,086)
284.35634

>  <Cat> (1,086)
S4885

>  <Name> (1,086)
Taurolidine

>  <Synonyms> (1,086)
Taurolin, Tauroline, Tauroflex

>  <Target> (1,086)
Anti-infection

>  <Form> (1,086)
free base

>  <CAS> (1,086)
19388-87-5

>  <URL> (1,086)
http://selleckchem.com/products/taurolidine.html

$$$$
S4886 Menbutone.cdx
csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0532    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2550    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    4.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6865    2.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    6.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8956    2.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    4.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2120    2.8030    0.0000 O   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
  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
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  8 10  2  0  0  0  0
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 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,087)
2232

>  <Formula> (1,087)
C15H14O4

>  <MolWeight> (1,087)
258.26926

>  <Cat> (1,087)
S4886

>  <Name> (1,087)
Menbutone

>  <Synonyms> (1,087)
Genabilin, Naftobil, Genabilic acid

>  <Target> (1,087)
Others

>  <CAS> (1,087)
3562-99-0

>  <URL> (1,087)
http://selleckchem.com/products/menbutone.html

$$$$
S4894 D-Glucurone.cdx
csChFnd80/07282111202D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.9968    1.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5966    1.1322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1637    2.4636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2961    3.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4642    0.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    2.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3314    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    3.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603    2.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  1  0  0  0
  1  7  1  6  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  6  0  0  0
  5 12  1  0  0  0  0
M  CFW   6 BOND_GSTEREO 4
M  END
>  <Mol_ID> (1,088)
2235

>  <Formula> (1,088)
C6H8O6

>  <MolWeight> (1,088)
176.12412

>  <Cat> (1,088)
S4894

>  <Name> (1,088)
D-Glucurone

>  <Synonyms> (1,088)
N/A

>  <Target> (1,088)
Others

>  <Form> (1,088)
free base

>  <CAS> (1,088)
32449-92-6

>  <URL> (1,088)
http://selleckchem.com/products/d-glucurone.html

$$$$
S4898 Sulfalozine sodium.cdx
csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,089)
2237

>  <Formula> (1,089)
C10H9ClN4O2S

>  <MolWeight> (1,089)
284.72206

>  <Cat> (1,089)
S4898

>  <Name> (1,089)
Sulfalozine sodium

>  <Synonyms> (1,089)
sulfaclozine sodium, sulfachlopryrazine sodium

>  <Target> (1,089)
Anti-infection

>  <Form> (1,089)
free base

>  <CAS> (1,089)
102-65-8

>  <URL> (1,089)
http://selleckchem.com/products/sulfalozine-sodium.html

$$$$
S4899 Sulfogaiacol.cdx
csChFnd80/07282111202D

 14 13  0  0  0  0  0  0  0  0999 V2000
    4.2034    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    2.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    1.3967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0034    1.3967    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    3.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    3.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    1.3983    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,090)
2238

>  <Formula> (1,090)
C7H7KO5S

>  <MolWeight> (1,090)
242.29078

>  <Cat> (1,090)
S4899

>  <Name> (1,090)
Sulfogaiacol

>  <Synonyms> (1,090)
guaiacolsulfonate

>  <Target> (1,090)
Others

>  <CAS> (1,090)
1321-14-8

>  <URL> (1,090)
http://selleckchem.com/products/sulfogaiacol.html

$$$$
S4938 Cedrol.cdx
csChFnd80/07282111202D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4888    2.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3996    1.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4888    4.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    1.1264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7234    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    3.5546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7045    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    2.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    3.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4618    4.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    3.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    4.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  6  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
M  END
>  <Mol_ID> (1,091)
2240

>  <Formula> (1,091)
C15H26O

>  <MolWeight> (1,091)
222.36634

>  <Cat> (1,091)
S4938

>  <Name> (1,091)
Cedrol

>  <Synonyms> (1,091)
N/A

>  <Target> (1,091)
P450 (e.g. CYP17)

>  <Form> (1,091)
free base

>  <CAS> (1,091)
77-53-2

>  <URL> (1,091)
http://selleckchem.com/products/cedrol.html

$$$$
S4942 4-Hydroxy-3,5-dimethoxybenzyl alcohol.cdx
csChFnd80/07282111202D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4268    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    4.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    0.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,092)
2242

>  <Formula> (1,092)
C9H12O4

>  <MolWeight> (1,092)
184.18918

>  <Cat> (1,092)
S4942

>  <Name> (1,092)
4-Hydroxy-3,5-dimethoxybenzyl alcohol

>  <Synonyms> (1,092)
Syringic alcohol, Syringyl alcohol

>  <Target> (1,092)
Anti-infection

>  <Form> (1,092)
free base

>  <CAS> (1,092)
530-56-3

>  <URL> (1,092)
http://selleckchem.com/products/4-hydroxy-3-5-dimethoxybenzyl-alcohol.html

$$$$
S4946 2,3-Dihydroxybenzoic acid.cdx
csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,093)
2243

>  <Formula> (1,093)
C7H6O4

>  <MolWeight> (1,093)
154.12014

>  <Cat> (1,093)
S4946

>  <Name> (1,093)
2,3-Dihydroxybenzoic acid

>  <Synonyms> (1,093)
Pyrocatechuic acid, O-Pyrocatechuic acid, 2-Pyrocatechuic acid, 3-Hydroxysalicylic acid, Hypogallic a

>  <Target> (1,093)
Others

>  <Form> (1,093)
free base

>  <CAS> (1,093)
303-38-8

>  <URL> (1,093)
http://selleckchem.com/products/2-3-dihydroxybenzoic-acid.html

$$$$
S4959 Skatole.cdx
csChFnd80/07282111202D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4298    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    0.2584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,094)
2245

>  <Formula> (1,094)
C9H9N

>  <MolWeight> (1,094)
131.17446

>  <Cat> (1,094)
S4959

>  <Name> (1,094)
Skatole

>  <Synonyms> (1,094)
3-methylindole, Scatole

>  <Target> (1,094)
Anti-infection

>  <CAS> (1,094)
83-34-1

>  <URL> (1,094)
http://selleckchem.com/products/skatole.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/07282111202D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,095)
2250

>  <Formula> (1,095)
C10H8O4

>  <MolWeight> (1,095)
192.16812

>  <Cat> (1,095)
S4966

>  <Name> (1,095)
4-Methylesculetin

>  <Synonyms> (1,095)
N/A

>  <Target> (1,095)
Immunology & Inflammation related

>  <Form> (1,095)
free base

>  <CAS> (1,095)
529-84-0

>  <URL> (1,095)
http://selleckchem.com/products/methylesculetin.html

$$$$
S5017 Oxyclozanide.cdx
csChFnd80/07282111202D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6446    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0695    3.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    5.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    5.6026    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2008    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4907    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6999    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4907    2.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6999    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9126    3.5029    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.6970    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  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
 11 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
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,096)
2254

>  <Formula> (1,096)
C13H6Cl5NO3

>  <MolWeight> (1,096)
401.45664

>  <Cat> (1,096)
S5017

>  <Name> (1,096)
Oxyclozanide

>  <Synonyms> (1,096)
Oxiclozanidum, Zanil, Oxyclozanid, Zanilox

>  <Target> (1,096)
Anti-infection

>  <Form> (1,096)
free base

>  <CAS> (1,096)
2277-92-1

>  <URL> (1,096)
http://selleckchem.com/products/oxyclozanide.html

$$$$
S5019 Indobufen.cdx
csChFnd80/07282111202D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.5792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    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
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    0.1876    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
    4.1890    3.8641    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
    8.0792    2.6124    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
    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
    8.7792    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
   10.1792    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
   10.8792    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
   10.1792    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 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
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,097)
2255

>  <Formula> (1,097)
C18H17NO3

>  <MolWeight> (1,097)
295.33248

>  <Cat> (1,097)
S5019

>  <Name> (1,097)
Indobufen

>  <Synonyms> (1,097)
Ibustrin, K 3920

>  <Target> (1,097)
Others

>  <Form> (1,097)
free base

>  <CAS> (1,097)
63610-08-2

>  <URL> (1,097)
http://selleckchem.com/products/indobufen.html

$$$$
S4847 Faropenem Sodium.cdx
csChFnd80/07282111202D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.8090    3.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1651    3.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    2.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1651    1.6567    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614    2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    5.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    4.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    1.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3627    2.8059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6428    6.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9494    5.5707    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1326    3.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2115    1.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4662    2.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3727    1.8160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 20  1  1  0  0  0
  3  7  2  0  0  0  0
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  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  6  0  0  0
  6  7  1  0  0  0  0
 11  7  1  0  0  0  0
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 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 11 23  1  6  0  0  0
M  END
>  <Mol_ID> (1,098)
2256

>  <Formula> (1,098)
C12H14NNaO5S

>  <MolWeight> (1,098)
307.29803

>  <Cat> (1,098)
S4847

>  <Name> (1,098)
Faropenem Sodium

>  <Synonyms> (1,098)
N/A

>  <Target> (1,098)
Anti-infection

>  <CAS> (1,098)
122547-49-3

>  <URL> (1,098)
http://selleckchem.com/products/faropenem-sodium.html

$$$$
S4870 Cefodizime Sodium.cdx
csChFnd80/07282111202D

 40 41  0  0  0  0  0  0  0  0999 V2000
    6.0171    2.3096    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   19.8464    0.0413    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4364    5.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6509    4.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8613    5.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    6.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426    7.1613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4323    6.4577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0323    6.4536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0364    5.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8696    2.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0758    4.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2861    5.0721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6511    2.9838    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5006    4.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7779    4.9489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9284   11.6764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818   11.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1694   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 20  1  0  0  0  0
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 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
 29 30  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
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 29 36  1  0  0  0  0
 26 27  1  0  0  0  0
  9 26  1  1  0  0  0
  8 39  1  6  0  0  0
 10 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,099)
2257

>  <Formula> (1,099)
C20H18N6Na2O7S4

>  <MolWeight> (1,099)
628.63246

>  <Cat> (1,099)
S4870

>  <Name> (1,099)
Cefodizime Sodium

>  <Synonyms> (1,099)
N/A

>  <Target> (1,099)
Anti-infection

>  <Form> (1,099)
disodium salt

>  <CAS> (1,099)
86329-79-5

>  <URL> (1,099)
http://selleckchem.com/products/cefodizime-sodium.html

$$$$
S5020 Tilorone dihydrochloride.cdx
csChFnd80/07282111202D

 32 32  0  0  0  0  0  0  0  0999 V2000
   11.0894    3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    3.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5365    2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0148    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2756    2.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    4.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4129    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9090    1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3873    4.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9077    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    4.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8344    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9467    2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2069    2.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,100)
2259

>  <Formula> (1,100)
C25H36Cl2N2O3

>  <MolWeight> (1,100)
483.47094

>  <Cat> (1,100)
S5020

>  <Name> (1,100)
Tilorone dihydrochloride

>  <Synonyms> (1,100)
N/A

>  <Target> (1,100)
Anti-infection

>  <Form> (1,100)
dihydrochloride 

>  <CAS> (1,100)
27591-69-1

>  <URL> (1,100)
http://selleckchem.com/products/tilorone-dihydrochloride.html

$$$$
S4866 Nicarbazin.cdx
csChFnd80/07282111202D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 31  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,101)
2261

>  <Formula> (1,101)
C19H18N6O6

>  <MolWeight> (1,101)
426.38282

>  <Cat> (1,101)
S4866

>  <Name> (1,101)
Nicarbazin

>  <Synonyms> (1,101)
N/A

>  <Target> (1,101)
Anti-infection

>  <Form> (1,101)
salt

>  <CAS> (1,101)
330-95-0

>  <URL> (1,101)
http://selleckchem.com/products/nicarbazin.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/07282111202D

 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> (1,102)
2262

>  <Formula> (1,102)
C15H12O2

>  <MolWeight> (1,102)
224.25458

>  <Cat> (1,102)
S4937

>  <Name> (1,102)
4'-Hydroxychalcone

>  <Synonyms> (1,102)
P-Cinnamoylphenol

>  <Target> (1,102)
Others

>  <Form> (1,102)
free base

>  <CAS> (1,102)
2657-25-2

>  <URL> (1,102)
http://selleckchem.com/products/hydroxychalcone.html

$$$$
S4976 Sulfalene(SMPZ).cdx
csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6195    7.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    5.6116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    7.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    7.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2227    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    9.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    9.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   11.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    1.4028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    1.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    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
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  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
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 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,103)
2263

>  <Formula> (1,103)
C11H12N4O3S

>  <MolWeight> (1,103)
280.30298

>  <Cat> (1,103)
S4976

>  <Name> (1,103)
Sulfalene(SMPZ)

>  <Synonyms> (1,103)
Butadiene sulfone, 3-Sulfolene

>  <Target> (1,103)
Others

>  <Form> (1,103)
free base

>  <CAS> (1,103)
152-47-6

>  <URL> (1,103)
http://selleckchem.com/products/sulfalene-smpz.html

$$$$
S4983 Sorbic acid.cdx
csChFnd80/07282111202D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8567    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922    0.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    2.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,104)
2265

>  <Formula> (1,104)
C6H8O2

>  <MolWeight> (1,104)
112.12652

>  <Cat> (1,104)
S4983

>  <Name> (1,104)
Sorbic acid

>  <Synonyms> (1,104)
2,4-Hexadienoic acid

>  <Target> (1,104)
Others

>  <Form> (1,104)
free base

>  <CAS> (1,104)
110-44-1

>  <URL> (1,104)
http://selleckchem.com/products/sorbic-acid.html

$$$$
S5016 Isoprinosine.cdx
csChFnd80/07282111202D

 79 78  0  0  0  0  0  0  0  0999 V2000
    2.8936    5.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    6.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    7.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    4.4015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    7.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    3.2701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0698    6.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    3.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    8.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    2.1363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1314    2.5678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6475    7.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505    6.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    9.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858    3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975    0.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6128    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4128    6.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7128    7.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9128    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8128    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7128    5.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5128    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4003    2.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   36.1794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0794    6.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9794    5.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7794    5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6794    8.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5335    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1087    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1087    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.5335    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9502    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5253    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5253    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.9502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1627    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  1  0  0  0
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 67 66  1  0  0  0  0
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 69 67  1  0  0  0  0
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 74 73  1  0  0  0  0
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 76 74  1  0  0  0  0
 75 76  1  0  0  0  0
 79 76  1  0  0  0  0
M  END
>  <Mol_ID> (1,105)
2266

>  <Formula> (1,105)
C52H78N10O17

>  <MolWeight> (1,105)
1115.23252

>  <Cat> (1,105)
S5016

>  <Name> (1,105)
Isoprinosine

>  <Synonyms> (1,105)
inosine pranobex, Immunovir, Groprinosin, Delimmun

>  <Target> (1,105)
Anti-infection,Immunology & Inflammation rel

>  <Form> (1,105)
salt

>  <CAS> (1,105)
36703-88-5

>  <URL> (1,105)
http://selleckchem.com/products/isoprinosine.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/07282111202D

 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
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2270

>  <Formula> (1,106)
C47H80O18

>  <MolWeight> (1,106)
933.1273

>  <Cat> (1,106)
S3785

>  <Name> (1,106)
Notoginsenoside R1

>  <Synonyms> (1,106)
Sanchinoside R1

>  <Target> (1,106)
Others

>  <Form> (1,106)
free base

>  <CAS> (1,106)
80418-24-2

>  <URL> (1,106)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3952 3,4-Dihydroxybenzaldehyde.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,107)
2271

>  <Formula> (1,107)
C7H6O3

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138.12074

>  <Cat> (1,107)
S3952

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3,4-Dihydroxybenzaldehyde

>  <Synonyms> (1,107)
protocatechuic aldehyde

>  <Target> (1,107)
Others

>  <Form> (1,107)
free base

>  <CAS> (1,107)
139-85-5

>  <URL> (1,107)
http://selleckchem.com/products/3-4-dihydroxybenzaldehyde.html

$$$$
S3969 Veratric acid.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,108)
2273

>  <Formula> (1,108)
C9H10O4

>  <MolWeight> (1,108)
182.1733

>  <Cat> (1,108)
S3969

>  <Name> (1,108)
Veratric acid

>  <Synonyms> (1,108)
3,4-Dimethoxybenzoic acid

>  <Target> (1,108)
Immunology & Inflammation related

>  <Form> (1,108)
free base

>  <CAS> (1,108)
34152

>  <URL> (1,108)
http://selleckchem.com/products/veratric-acid.html

$$$$
S3971 Fusidine.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,109)
2275

>  <Formula> (1,109)
C31H48O6

>  <MolWeight> (1,109)
516.70922

>  <Cat> (1,109)
S3971

>  <Name> (1,109)
Fusidine

>  <Synonyms> (1,109)
Fusidic Acid

>  <Target> (1,109)
Anti-infection

>  <Form> (1,109)
free base

>  <CAS> (1,109)
1859240

>  <URL> (1,109)
http://selleckchem.com/products/fusidine.html

$$$$
Clindamycin.cdx
csChFnd80/07282111202D

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7576    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6944    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944    4.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6250    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5618    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0477    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9493    5.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5168    7.1759    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  6  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
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 10  4  1  0  0  0  0
  9 11  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  6  0  0  0
 15 13  1  6  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 15  1  0  0  0  0
  2 20  1  6  0  0  0
  1 21  1  1  0  0  0
  6 22  1  1  0  0  0
 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,110)
2276

>  <Formula> (1,110)
C18H33ClN2O5S

>  <MolWeight> (1,110)
424.98302

>  <Cat> (1,110)
S2830

>  <Name> (1,110)
Clindamycin

>  <Synonyms> (1,110)
N/A

>  <Target> (1,110)
Others

>  <CAS> (1,110)
18323-44-9

>  <URL> (1,110)
http://selleckchem.com/products/clindamycin.html

$$$$
Clindamycin hydrochloride.cdx
csChFnd80/07282111202D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.3521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.9521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.2521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.9521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    5.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.0521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.8521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    3.2521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    1.1521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.9497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.6944    4.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944    5.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6250    5.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5618    6.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0477    2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9493    7.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5168    8.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034    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  6  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  6  0  0  0
 15 13  1  6  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 15  1  0  0  0  0
  2 20  1  6  0  0  0
  1 21  1  1  0  0  0
  6 22  1  1  0  0  0
 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,111)
2277

>  <Formula> (1,111)
C18H34Cl2N2O5S

>  <MolWeight> (1,111)
461.44396

>  <Cat> (1,111)
S2457

>  <Name> (1,111)
Clindamycin HCl 

>  <Target> (1,111)
50S ribosomal 

>  <Form> (1,111)
hydrochloride

>  <CAS> (1,111)
21462-39-5 

>  <URL> (1,111)
http://www.selleckchem.com/products/Clindamycin-

$$$$
GW 5074.cdx
csChFnd80/07282111202D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1930    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6971    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638    5.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001    2.3634    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    7.0990    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
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 12 13  1  4  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
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,112)
2279

>  <Formula> (1,112)
C15H8Br2INO2

>  <MolWeight> (1,112)
520.94199

>  <Cat> (1,112)
S2872

>  <Name> (1,112)
GW5074

>  <Synonyms> (1,112)
N/A

>  <Target> (1,112)
Raf

>  <Form> (1,112)
free base

>  <CAS> (1,112)
220904-83-6

>  <URL> (1,112)
http://selleckchem.com/products/gw5074.html

$$$$
Isotretinoin.cdx
csChFnd80/07282111202D

 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
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   10.9294    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4833    2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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 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> (1,113)
2280

>  <Formula> (1,113)
C20H28O2

>  <MolWeight> (1,113)
300.43512

>  <Cat> (1,113)
S1379

>  <Name> (1,113)
Isotretinoin 

>  <Synonyms> (1,113)
13-cis retinoic acid

>  <Target> (1,113)
hydroxylase

>  <Form> (1,113)
free base

>  <CAS> (1,113)
4759-48-2

>  <URL> (1,113)
http://www.selleckchem.com/products/Isotretinoin.html

$$$$
spiramycin.cdx
csChFnd80/07282111202D

 59 62  0  0  0  0  0  0  0  0999 V2000
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 29 35  1  0  0  0  0
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 37 38  1  0  0  0  0
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 31 40  1  1  0  0  0
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 38 44  1  6  0  0  0
 37 45  1  1  0  0  0
 46 45  1  6  0  0  0
 36 47  1  6  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 35 50  1  1  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 46  1  0  0  0  0
 54 56  1  1  0  0  0
 53 57  1  6  0  0  0
 52 58  1  1  0  0  0
 52 59  1  6  0  0  0
M  END
>  <Mol_ID> (1,114)
2282

>  <Formula> (1,114)
C43H74N2O14

>  <MolWeight> (1,114)
843.05266

>  <Cat> (1,114)
S4082

>  <Name> (1,114)
spiramycin

>  <Synonyms> (1,114)
Formacidine

>  <Target> (1,114)
Anti-infection

>  <CAS> (1,114)
8025-81-8

>  <URL> (1,114)
http://selleckchem.com/products/spiramycin.html

$$$$
Methyl-Hesperidin.cdx
csChFnd80/07282111202D

 44 48  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,115)
2283

>  <Formula> (1,115)
C29H36O15

>  <MolWeight> (1,115)
624.58714

>  <Cat> (1,115)
S2323

>  <Name> (1,115)
Methyl-Hesperidin

>  <Form> (1,115)
free base

>  <CAS> (1,115)
 11013-97-1

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/07282111202D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,116)
2287

>  <Formula> (1,116)
C15H14O6

>  <MolWeight> (1,116)
290.26806

>  <Cat> (1,116)
S4722

>  <Name> (1,116)
(+)-Catechin

>  <Synonyms> (1,116)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (1,116)
Others

>  <Form> (1,116)
Free Base

>  <CAS> (1,116)
154-23-4

>  <URL> (1,116)
http://www.selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/07282111202D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,117)
2288

>  <Formula> (1,117)
C21H18O12

>  <MolWeight> (1,117)
462.36042

>  <Cat> (1,117)
S3810

>  <Name> (1,117)
Scutellarin

>  <Synonyms> (1,117)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (1,117)
Others

>  <Form> (1,117)
free base

>  <CAS> (1,117)
27740-01-8

>  <URL> (1,117)
http://www.selleckchem.com/products/scutellarin.html

$$$$
untitled.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,118)
2289

>  <Formula> (1,118)
C24H25ClFN5O3

>  <MolWeight> (1,118)
485.9384032

>  <Cat> (1,118)
S1019

>  <Name> (1,118)
CI-1033 (Canertinib)

>  <Synonyms> (1,118)
PD-183805 

>  <Target> (1,118)
EGFR, HER2

>  <Form> (1,118)
Free Base

>  <CAS> (1,118)
267243-28-7

>  <URL> (1,118)
http://www.selleckchem.com/products/CI-1033(Canertinib).html

$$$$
S7448.cdx
csChFnd80/07282111202D

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;
M  END
>  <Mol_ID> (1,119)
2290

>  <Formula> (1,119)
C5H6ClNO5RRu

>  <MolWeight> (1,119)
296.62784

>  <Cat> (1,119)
S7448

>  <Name> (1,119)
CORM-3

>  <Synonyms> (1,119)
N/A

>  <Target> (1,119)
Immunology & Inflammation related

>  <Form> (1,119)
Complex

>  <CAS> (1,119)
475473-26-8

>  <URL> (1,119)
http://www.selleckchem.com/products/corm-3.html

$$$$
untitled.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,120)
2292

>  <Formula> (1,120)
C22H24BrFN4O2

>  <MolWeight> (1,120)
475.3539632

>  <Cat> (1,120)
S1046

>  <Name> (1,120)
Vandetanib (ZD6474)

>  <Synonyms> (1,120)
N/A

>  <Target> (1,120)
VEGFR

>  <Form> (1,120)
Free Base

>  <CAS> (1,120)
443913-73-3

>  <URL> (1,120)
http://www.selleckchem.com/products/Vandetanib.html

$$$$
Enrofloxacin.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,121)
2293

>  <Formula> (1,121)
C19H22FN3O3

>  <MolWeight> (1,121)
359.3946832

>  <Cat> (1,121)
S3059

>  <Name> (1,121)
Enrofloxacin

>  <Synonyms> (1,121)
N/A

>  <Target> (1,121)
Antifection

>  <Form> (1,121)
Free Base

>  <CAS> (1,121)
93106-60-6

>  <URL> (1,121)
http://www.selleckchem.com/products/enrofloxacin.html

$$$$
L-NAME HCl.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,122)
2297

>  <Formula> (1,122)
C7H16ClN5O4

>  <MolWeight> (1,122)
269.68604

>  <Cat> (1,122)
S2877

>  <Name> (1,122)
L-NAME HCl

>  <Synonyms> (1,122)
N/A

>  <Target> (1,122)
NOS

>  <Form> (1,122)
Hydrochloride

>  <CAS> (1,122)
51298-62-5

>  <URL> (1,122)
http://www.selleckchem.com/products/l-name-hcl.html

$$$$
Hygromycin B.cdx
csChFnd80/07282111202D

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.4856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    8.5856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   10.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.0929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6180    4.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    3.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7973    2.2933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0206    2.9741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0426    4.3740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3451    2.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857    3.6402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3451    4.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    2.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    3.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    5.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206    1.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8758    2.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2758    2.4221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9856    3.6402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1733    6.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    6.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3808    3.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3660    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    0.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    5.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758    1.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  2  8  1  6  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  4 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 17  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 14 21  1  1  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 17 24  1  6  0  0  0
 16 25  1  6  0  0  0
 19 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 19  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 28 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  6  0  0  0
  4 38  1  1  0  0  0
 27 39  1  6  0  0  0
  7 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,123)
2300

>  <Formula> (1,123)
C20H37N3O13

>  <MolWeight> (1,123)
527.52008

>  <Cat> (1,123)
S2908

>  <Name> (1,123)
Hygromycin B

>  <Synonyms> (1,123)
N/A

>  <Target> (1,123)
Antifection

>  <Form> (1,123)
Free Base

>  <CAS> (1,123)
31282-04-9

>  <URL> (1,123)
http://www.selleckchem.com/products/hygromycin-b.html

$$$$
Amikacin sulfate.cdx
csChFnd80/07282111202D

 50 50  0  0  0  0  0  0  0  0999 V2000
    7.7009    9.3886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3870   10.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2902    9.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3676    8.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009   11.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976   10.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784   10.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5977    8.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817    6.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3094   11.8252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0288   11.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   10.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    6.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676    5.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9471   13.1775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2726   10.5877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0288   12.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   11.8061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5784    5.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6817    4.4578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7591    5.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4589   11.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2726    9.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254   13.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032   11.8061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2902    4.4578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1870    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676    3.2523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6772   10.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   14.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3913   13.0116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4298   10.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784    3.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    4.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8762   11.2802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   14.2363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1870   15.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684   15.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9467    6.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    6.1955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    7.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    4.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7418    6.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5075    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3026    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  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
  9  4  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
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  9 14  1  0  0  0  0
 10 15  1  1  0  0  0
 11 16  1  0  0  0  0
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 18 12  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  1  0  0  0
 20 28  1  1  0  0  0
 20 26  1  0  0  0  0
 22 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  6  0  0  0
 26 33  1  6  0  0  0
 27 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  1  0  0  0
 31 38  1  1  0  0  0
 31 36  1  0  0  0  0
 36 39  1  6  0  0  0
 37 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Mol_ID> (1,124)
2302

>  <Formula> (1,124)
C22H47N5O21S2

>  <MolWeight> (1,124)
781.75948

>  <Cat> (1,124)
S3065

>  <Name> (1,124)
Amikacin disulfate

>  <Synonyms> (1,124)
BB-K8

>  <Target> (1,124)
Antifection

>  <Form> (1,124)
Sulfate

>  <CAS> (1,124)
39831-55-5

>  <URL> (1,124)
http://www.selleckchem.com/products/amikacin-sulfate.html

$$$$
G-418 sulphate.cdx
csChFnd80/07282111202D

 44 44  0  0  0  0  0  0  0  0999 V2000
    8.3875    9.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6885    8.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7949    9.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6992   10.9874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3044    8.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3833    7.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4983    8.5768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3097   10.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3981   12.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    7.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044    9.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8223    8.9726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1735    7.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2141    9.7969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348    8.0165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1480   10.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1816    6.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 41  1  0  0  0  0
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M  END
>  <Mol_ID> (1,125)
2303

>  <Formula> (1,125)
C20H44N4O18S2

>  <MolWeight> (1,125)
692.70936

>  <Cat> (1,125)
S3028

>  <Name> (1,125)
Geneticin (G418 Sulfate)

>  <Synonyms> (1,125)
N/A

>  <Target> (1,125)
Antifection

>  <Form> (1,125)
Disulfate

>  <CAS> (1,125)
108321-42-2

>  <URL> (1,125)
http://www.selleckchem.com/products/geneticin-g418-sulfate.html

$$$$
Prazosin hydrochloride.cdx
csChFnd80/07282111202D

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    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,126)
2305

>  <Formula> (1,126)
C19H22ClN5O4

>  <MolWeight> (1,126)
419.86208

>  <Cat> (1,126)
S1424

>  <Name> (1,126)
Prazosin HCl

>  <Synonyms> (1,126)
Minipress,Vasoflex,Pressin and Hypovase

>  <Target> (1,126)
Others

>  <Form> (1,126)
Hydrochloride

>  <CAS> (1,126)
19237-84-4

>  <URL> (1,126)
http://www.selleckchem.com/products/Prazosin-hydrochloride.html

$$$$
DEPEN (penicillamine).cdx
csChFnd80/07282111202D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  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 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  6  0  0  0
M  END
>  <Mol_ID> (1,127)
2306

>  <Formula> (1,127)
C5H11NO2S

>  <MolWeight> (1,127)
149.21134

>  <Cat> (1,127)
S1853

>  <Name> (1,127)
Penicillamine (Cuprimine)

>  <Synonyms> (1,127)
Depen, Distamine, D-Mercaptovaline, D-Penamine, Kuprenil

>  <Target> (1,127)
Others

>  <Form> (1,127)
Free Base

>  <CAS> (1,127)
52-67-5

>  <URL> (1,127)
http://www.selleckchem.com/products/Penicillamine(Cuprimine).html

$$$$
Sarafloxacin hydrochloride.cdx
csChFnd80/07282111202D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,128)
2307

>  <Formula> (1,128)
C20H18ClF2N3O3

>  <MolWeight> (1,128)
421.8250264

>  <Cat> (1,128)
S1977

>  <Name> (1,128)
Sarafloxacin HCl

>  <Synonyms> (1,128)
N/A

>  <Target> (1,128)
Antifection

>  <Form> (1,128)
Hydrochloride

>  <CAS> (1,128)
91296-87-6

>  <URL> (1,128)
http://www.selleckchem.com/products/sarafloxacin-hydrochloride.html

$$$$
Vinpocetine.cdx
csChFnd80/07282111202D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2044    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,129)
2310

>  <Formula> (1,129)
C22H26N2O2

>  <MolWeight> (1,129)
350.45404

>  <Cat> (1,129)
S2110

>  <Name> (1,129)
Vinpocetine (Cavinton)

>  <Synonyms> (1,129)
N/A

>  <Target> (1,129)
Sodium Channel

>  <Form> (1,129)
Free Base

>  <CAS> (1,129)
42971-09-5

>  <URL> (1,129)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

$$$$
Tobramycin.cdx
csChFnd80/07282111202D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,130)
2312

>  <Formula> (1,130)
C18H37N5O9

>  <MolWeight> (1,130)
467.51448

>  <Cat> (1,130)
S2514

>  <Name> (1,130)
Tobramycin

>  <Synonyms> (1,130)
N/A

>  <Target> (1,130)
Antifection

>  <Form> (1,130)
Free Base

>  <CAS> (1,130)
32986-56-4

>  <URL> (1,130)
http://www.selleckchem.com/products/Tobramycin(free-base).html

$$$$
Vancomycin hydrochloride.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,131)
2313

>  <Formula> (1,131)
C66H76Cl3N9O24

>  <MolWeight> (1,131)
1485.71454

>  <Cat> (1,131)
S2575

>  <Name> (1,131)
Vancomycin HCl (Vancocin)

>  <Synonyms> (1,131)
N/A

>  <Target> (1,131)
Antifection

>  <Form> (1,131)
HCl

>  <CAS> (1,131)
1404-93-9 

>  <URL> (1,131)
http://www.selleckchem.com/products/vancomycin-hydrochloride-vancocin.html

$$$$
RELENZA (zanamivir).cdx
csChFnd80/07282111202D

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SULFAPYRIDINE (sulfapyridine).cdx
csChFnd80/07282111202D

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Free Base

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144-83-2

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http://www.selleckchem.com/products/Sulfapyridine(Dagenan).html

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1188910-76-0

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csChFnd80/07282111202D

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GPR

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885101-89-3

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1260141-27-2

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>  <Mol_ID> (1,137)
2331

>  <Formula> (1,137)
C21H17F4NO3S2

>  <MolWeight> (1,137)
471.4881928

>  <Cat> (1,137)
S8020

>  <Name> (1,137)
GW0742

>  <Synonyms> (1,137)
N/A

>  <Target> (1,137)
PPAR

>  <Form> (1,137)
Free Base

>  <CAS> (1,137)
317318-84-6

>  <URL> (1,137)
http://www.selleckchem.com/products/gw0742.html

$$$$
AG-1296.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,138)
2334

>  <Formula> (1,138)
C16H14N2O2

>  <MolWeight> (1,138)
266.29456

>  <Cat> (1,138)
S8024

>  <Name> (1,138)
Tyrphostin AG 1296 (AG 1296)

>  <Synonyms> (1,138)
N/A

>  <Target> (1,138)
PDGFR

>  <Form> (1,138)
Free Base

>  <CAS> (1,138)
146535-11-7

>  <URL> (1,138)
http://www.selleckchem.com/products/tyrphostin-ag-1296-ag-1296.html

$$$$
Plerixafor.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,139)
2336

>  <Formula> (1,139)
C28H54N8

>  <MolWeight> (1,139)
502.78196

>  <Cat> (1,139)
S8030

>  <Name> (1,139)
Plerixafor

>  <Synonyms> (1,139)
N/A

>  <Target> (1,139)
CXCR

>  <Form> (1,139)
Free Base

>  <CAS> (1,139)
110078-46-1

>  <URL> (1,139)
http://www.selleckchem.com/products/plerixafor.html

$$$$
Pemirolast potassium.cdx
csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,140)
2338

>  <Formula> (1,140)
C10H7KN6O

>  <MolWeight> (1,140)
266.30048

>  <Cat> (1,140)
S4008

>  <Name> (1,140)
Pemirolast (BMY 26517) potassium

>  <Synonyms> (1,140)
TWT-8152

>  <Target> (1,140)
Histamine Receptor

>  <Form> (1,140)
Potassium

>  <CAS> (1,140)
100299-08-9

>  <URL> (1,140)
http://www.selleckchem.com/products/pemirolast-bmy-26517-potassium.html

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/07282111202D

  7  4  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,141)
2339

>  <Formula> (1,141)
FNa2O3P

>  <MolWeight> (1,141)
143.9499042

>  <Cat> (1,141)
S4013

>  <Name> (1,141)
Sodium Monofluorophosphate

>  <Synonyms> (1,141)
Sodium Fluorophosphate

>  <Target> (1,141)
Others
phosphatase

>  <Form> (1,141)
Disodium salt

>  <CAS> (1,141)
10163-15-2

>  <URL> (1,141)
http://www.selleckchem.com/products/sodium-monofluorophosphate.html

$$$$
IPI-145.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,142)
2340

>  <Formula> (1,142)
C22H17ClN6O

>  <MolWeight> (1,142)
416.86298

>  <Cat> (1,142)
S7028

>  <Name> (1,142)
Duvelisib (IPI-145, INK1197)

>  <Synonyms> (1,142)
N/A

>  <Target> (1,142)
PI3K

>  <Form> (1,142)
Free Base

>  <CAS> (1,142)
1201438-56-3

>  <URL> (1,142)
http://www.selleckchem.com/products/ipi-145-ink1197.html

$$$$
Necrostatin-1.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,143)
2342

>  <Formula> (1,143)
C13H13N3OS

>  <MolWeight> (1,143)
259.32682

>  <Cat> (1,143)
S8037

>  <Name> (1,143)
Necrostatin-1

>  <Synonyms> (1,143)
N/A

>  <Target> (1,143)
TNF-alpha

>  <Form> (1,143)
Free Base

>  <CAS> (1,143)
4311-88-0

>  <URL> (1,143)
http://www.selleckchem.com/products/necrostatin-1.html

$$$$
netilmicin sulfate.cdx
csChFnd80/07282111202D

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    4.0125   20.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,144)
2345

>  <Formula> (1,144)
C42H92N10O34S5

>  <MolWeight> (1,144)
1441.55148

>  <Cat> (1,144)
S4052

>  <Name> (1,144)
Netilmicin Sulfate

>  <Synonyms> (1,144)
N/A

>  <Target> (1,144)
Antifection

>  <Form> (1,144)
Sulfate

>  <CAS> (1,144)
7664-93-9

>  <URL> (1,144)
http://www.selleckchem.com/products/netilmicin-sulfate.html

$$$$
Birinapant (TL32711).cdx
csChFnd80/07282111202D

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50892-23-4

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GW2580.cdx
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CSF-1R

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   10.9365    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,149)
2360

>  <Formula> (1,149)
C15H12O5

>  <MolWeight> (1,149)
272.25278

>  <Cat> (1,149)
S8036

>  <Name> (1,149)
Butein

>  <Synonyms> (1,149)
N/A

>  <Target> (1,149)
EGFR

>  <Form> (1,149)
Free Base

>  <CAS> (1,149)
487-52-5

>  <URL> (1,149)
https://www.selleckchem.com/products/butein.html

$$$$
Terbutaline sulfate.cdx
csChFnd80/07282111202D

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 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (1,150)
2363

>  <Formula> (1,150)
C24H40N2O10S

>  <MolWeight> (1,150)
548.6468

>  <Cat> (1,150)
S4127

>  <Name> (1,150)
Terbutaline Sulfate

>  <Synonyms> (1,150)
N/A

>  <Target> (1,150)
Adrenergic Receptor

>  <Form> (1,150)
Sulfate

>  <CAS> (1,150)
23031-32-5 

>  <URL> (1,150)
https://www.selleckchem.com/products/terbutaline-sulfate.html

$$$$
Zebularine.cdx
csChFnd80/07282111202D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.3523    2.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.5647    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    3.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
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  1  4  1  1  0  0  0
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  2  6  1  0  0  0  0
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  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,151)
2366

>  <Formula> (1,151)
C9H12N2O5

>  <MolWeight> (1,151)
228.20198

>  <Cat> (1,151)
S7113

>  <Name> (1,151)
Zebularine

>  <Synonyms> (1,151)
N/A

>  <Target> (1,151)
DNA Methyltransferase

>  <Form> (1,151)
Free Base

>  <CAS> (1,151)
654065

>  <URL> (1,151)
https://www.selleckchem.com/products/zebularine.html

$$$$
Embelin.cdx
csChFnd80/07282111202D

 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
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M  END
>  <Mol_ID> (1,152)
2371

>  <Formula> (1,152)
C17H26O4

>  <MolWeight> (1,152)
294.38594

>  <Cat> (1,152)
S7025

>  <Name> (1,152)
Embelin

>  <Synonyms> (1,152)
Embelic Acid

>  <Target> (1,152)
IAP

>  <Form> (1,152)
Free Base

>  <CAS> (1,152)
550-24-3

>  <URL> (1,152)
https://www.selleckchem.com/products/embelin.html

$$$$
s1023.cdx
csChFnd80/07282111202D

 30 31  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 16 26  1  0  0  0  0
 26 27  3  0  0  0  0
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M  END
>  <Mol_ID> (1,153)
2376

>  <Formula> (1,153)
C22H24ClN3O4

>  <MolWeight> (1,153)
429.89666

>  <Cat> (1,153)
S1023

>  <Name> (1,153)
Erlotinib(OSI-744)

>  <Synonyms> (1,153)
(CP358774, NSC 718781) HCl

>  <Target> (1,153)
EGFR

>  <Form> (1,153)
Hydrochloride

>  <CAS> (1,153)
183319-69-9

>  <URL> (1,153)
http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/07282111202D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (1,154)
2379

>  <Formula> (1,154)
C16H15BrClN5O4S

>  <MolWeight> (1,154)
488.7434

>  <Cat> (1,154)
S1205

>  <Name> (1,154)
PIK-75 

>  <Synonyms> (1,154)
N/A

>  <Target> (1,154)
PI3K, DNA-PK

>  <Form> (1,154)
Hydrochloride

>  <CAS> (1,154)
372196-77-5

>  <URL> (1,154)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Imiquimod.cdx
csChFnd80/07282111202D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
  6 14  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
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,155)
2380

>  <Formula> (1,155)
C14H16N4

>  <MolWeight> (1,155)
240.30364

>  <Cat> (1,155)
S1211

>  <Name> (1,155)
Imiquimod

>  <Synonyms> (1,155)
Aldara

>  <Target> (1,155)
Immunology & Inflammation related

>  <Form> (1,155)
Free Base

>  <CAS> (1,155)
99011-02-6

>  <URL> (1,155)
http://www.selleckchem.com/products/Imiquimod.html

$$$$
Oxibendazole.cdx
csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5073    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9024    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8097    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6000    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  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
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,156)
2386

>  <Formula> (1,156)
C12H15N3O3

>  <MolWeight> (1,156)
249.2658

>  <Cat> (1,156)
S1851

>  <Name> (1,156)
Oxibendazole

>  <Synonyms> (1,156)
N/A

>  <Target> (1,156)
Others

>  <Form> (1,156)
Free Base

>  <CAS> (1,156)
20559-55-1

>  <URL> (1,156)
http://www.selleckchem.com/products/oxibendazole.html

$$$$
D-glutamine.cdx
csChFnd80/07282111202D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  5 10  1  6  0  0  0
M  END
>  <Mol_ID> (1,157)
2387

>  <Formula> (1,157)
C5H10N2O3

>  <MolWeight> (1,157)
146.1445

>  <Cat> (1,157)
S1893

>  <Name> (1,157)
D-glutamine

>  <Synonyms> (1,157)
N/A

>  <Target> (1,157)
GluR

>  <Form> (1,157)
Free Base

>  <CAS> (1,157)
5959-95-5

>  <URL> (1,157)
http://www.selleckchem.com/products/D-glutamine.html

$$$$
Irsogladine.cdx
csChFnd80/07282111202D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 N   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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    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
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 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  7  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,158)
2388

>  <Formula> (1,158)
C9H7Cl2N5

>  <MolWeight> (1,158)
256.09138

>  <Cat> (1,158)
S1929

>  <Name> (1,158)
Irsogladine

>  <Synonyms> (1,158)
N/A

>  <Target> (1,158)
AChR,PDE

>  <Form> (1,158)
Free Base

>  <CAS> (1,158)
57381-26-7

>  <URL> (1,158)
http://www.selleckchem.com/products/Irsogladine-maleate.html

$$$$
Danofloxacin mesylate.cdx
csChFnd80/07282111202D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.2474    5.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    4.7510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512    4.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567    5.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    7.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930    7.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    5.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1183    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567    6.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    8.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357    4.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8692    7.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    7.5419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    5.0749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9877    5.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0713    6.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8692    8.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    4.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    5.6707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1863    5.0384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1236    3.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723    6.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    1.3903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 27  1  1  0  0  0
 19 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  6  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,159)
2389

>  <Formula> (1,159)
C20H24FN3O6S

>  <MolWeight> (1,159)
453.4844632

>  <Cat> (1,159)
S3058

>  <Name> (1,159)
Danofloxacin Mesylate

>  <Synonyms> (1,159)
N/A

>  <Target> (1,159)
Antifection

>  <Form> (1,159)
Mesylate

>  <CAS> (1,159)
119478-55-6

>  <URL> (1,159)
http://www.selleckchem.com/products/danofloxacin-mesylate.html

$$$$
Ellagic acid.cdx
csChFnd80/07282111202D

 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> (1,160)
2391

>  <Formula> (1,160)
C14H6O8

>  <MolWeight> (1,160)
302.19264

>  <Cat> (1,160)
S1327

>  <Name> (1,160)
Ellagic acid

>  <Synonyms> (1,160)
N/A

>  <Target> (1,160)
Topoisomerases

>  <Form> (1,160)
Free Base

>  <CAS> (1,160)
476-66-4

>  <URL> (1,160)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
Ketoconazole.cdx
csChFnd80/07282111202D

 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> (1,161)
2395

>  <Formula> (1,161)
C26H28Cl2N4O4

>  <MolWeight> (1,161)
531.43092

>  <Cat> (1,161)
S1353

>  <Name> (1,161)
Ketoconazole

>  <Synonyms> (1,161)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (1,161)
P450

>  <Form> (1,161)
Free Base

>  <CAS> (1,161)
65277-42-1

>  <URL> (1,161)
http://www.selleckchem.com/products/Ketoconazole.html

$$$$
Cefoselis sulfate.cdx
csChFnd80/07282111202D

 41 43  0  0  0  0  0  0  0  0999 V2000
    7.7116    6.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216    5.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0840    3.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4363    3.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    4.5537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0639    5.9060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4162    3.5638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4262    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6344    5.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8113    3.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5089    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8113    1.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9040    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6016    1.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6016    3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9967    1.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6943    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9939    3.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2850    5.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0726    5.7795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0322    4.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5595    5.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    2.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499    3.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216    5.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    6.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    7.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    8.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406    8.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    6.6330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    8.5698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    5.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    5.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  2  0  0  0  0
 20 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  2 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  1  0  0  0  0
 32 28  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,162)
2397

>  <Formula> (1,162)
C19H24N8O10S3

>  <MolWeight> (1,162)
620.63646

>  <Cat> (1,162)
S1371

>  <Name> (1,162)
Cefoselis sulfate

>  <Synonyms> (1,162)
N/A

>  <Target> (1,162)
Others

>  <Form> (1,162)
Sulfate

>  <CAS> (1,162)
122841-12-7

>  <URL> (1,162)
http://www.selleckchem.com/products/Cefoselis-sulfate.html

$$$$
Mizoribine.cdx
csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9077    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2147    1.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2256    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    6.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    5.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    5.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670    6.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935    3.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,163)
2399

>  <Formula> (1,163)
C9H13N3O6

>  <MolWeight> (1,163)
259.21602

>  <Cat> (1,163)
S1384

>  <Name> (1,163)
Mizoribine (Bredinin)

>  <Synonyms> (1,163)
HE 69

>  <Target> (1,163)
DNA/RNA Synthesis

>  <Form> (1,163)
Free Base

>  <CAS> (1,163)
50924-49-7

>  <URL> (1,163)
http://www.selleckchem.com/products/Mizoribine.html

$$$$
S3003 Dinoprostone.cdx
csChFnd80/07282111202D

 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
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>  <Mol_ID> (1,164)
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>  <Formula> (1,164)
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352.46508

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S3003

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Dinoprostone

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free base

>  <CAS> (1,164)
363-24-6

$$$$
LY2228820.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,165)
2404

>  <Formula> (1,165)
C26H37FN6O6S2

>  <MolWeight> (1,165)
612.7369832

>  <Cat> (1,165)
S1494

>  <Name> (1,165)
LY2228820

>  <Synonyms> (1,165)
N/A

>  <Target> (1,165)
p38 MAPK

>  <Form> (1,165)
Dimesylate

>  <CAS> (1,165)
862507-23-1

>  <URL> (1,165)
http://www.selleckchem.com/products/LY2228820.html

$$$$
Cidofovir .cdx
csChFnd80/07282111202D

 18 18  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,166)
2408

>  <Formula> (1,166)
C8H14N3O6P

>  <MolWeight> (1,166)
279.187021

>  <Cat> (1,166)
S1516

>  <Name> (1,166)
Cidofovir (Vistide)

>  <Synonyms> (1,166)
Vistide

>  <Target> (1,166)
Others

>  <Form> (1,166)
Free Base

>  <CAS> (1,166)
113852-37-2

>  <URL> (1,166)
http://www.selleckchem.com/products/Cidofovir.html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,167)
2409

>  <Formula> (1,167)
C19H32N2O4

>  <MolWeight> (1,167)
352.46838

>  <Cat> (1,167)
S1518

>  <Name> (1,167)
Ibuprofen Lysine (NeoProfen)

>  <Synonyms> (1,167)
NeoProfen

>  <Target> (1,167)
COX

>  <Form> (1,167)
Lysine

>  <CAS> (1,167)
57469-77-9

>  <URL> (1,167)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$
Tripelennamine hydrochloride.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,168)
2411

>  <Formula> (1,168)
C16H22ClN3

>  <MolWeight> (1,168)
291.81898

>  <Cat> (1,168)
S3146

>  <Name> (1,168)
Tripelennamine HCl

>  <Synonyms> (1,168)
N/A 

>  <Target> (1,168)
Histamine Receptor

>  <Form> (1,168)
HCl

>  <CAS> (1,168)
154-69-8

>  <URL> (1,168)
http://www.selleckchem.com/products/tripelennamine-hydrochloride.html

$$$$
Amikacin hydrate.cdx
csChFnd80/07282111202D

 43 43  0  0  0  0  0  0  0  0999 V2000
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A   42
R
M  END
>  <Mol_ID> (1,169)
2413

>  <Formula> (1,169)
C22H45N5O14R

>  <MolWeight> (1,169)
603.6178

>  <Cat> (1,169)
S3122

>  <Name> (1,169)
Amikacin hydrate

>  <Synonyms> (1,169)
N/A 

>  <Target> (1,169)
Antifection

>  <Form> (1,169)
Hydrate

>  <CAS> (1,169)
1257517-67-1

>  <URL> (1,169)
http://www.selleckchem.com/products/amikacin-hydrate.html

$$$$
Oxacillin sodium monohydrate.cdx
csChFnd80/07282111202D

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   12.1784    1.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,170)
2416

>  <Formula> (1,170)
C19H20N3NaO6S

>  <MolWeight> (1,170)
441.43337

>  <Cat> (1,170)
S2563

>  <Name> (1,170)
Oxacillin sodium monohydrate

>  <Synonyms> (1,170)
N/A

>  <Target> (1,170)
Antifection

>  <Form> (1,170)
Sodium Salt & hydrate

>  <CAS> (1,170)
7240-38-2

>  <URL> (1,170)
http://www.selleckchem.com/products/Oxacillin-sodium-monohydrate.html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.3137    0.6321    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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  6  1  1  0  0  0  0
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 11 14  1  1  0  0  0
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 12 16  1  6  0  0  0
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M  END
>  <Mol_ID> (1,171)
2418

>  <Formula> (1,171)
C9H13N3O5

>  <MolWeight> (1,171)
243.21662

>  <Cat> (1,171)
S1648

>  <Name> (1,171)
Cytarabine

>  <Synonyms> (1,171)
N/A 

>  <Target> (1,171)
Others

>  <Form> (1,171)
Free Base

>  <CAS> (1,171)
147-94-4

>  <URL> (1,171)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
SEROMYCIN (cycloserine).cdx
csChFnd80/07282111202D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1326    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5921    1.7626    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
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  6  0  0  0
M  END
>  <Mol_ID> (1,172)
2424

>  <Formula> (1,172)
C3H6N2O2

>  <MolWeight> (1,172)
102.09194

>  <Cat> (1,172)
S1998

>  <Name> (1,172)
D-Cycloserine

>  <Synonyms> (1,172)
Seromycin

>  <Target> (1,172)
Antifection

>  <Form> (1,172)
Free Base

>  <CAS> (1,172)
68-41-7

>  <URL> (1,172)
http://www.selleckchem.com/products/D-Cycloserine.html

$$$$
Rheochrysidin.cdx
csChFnd80/07282111202D

 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
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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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    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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
  1 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,173)
2428

>  <Formula> (1,173)
C16H12O5

>  <MolWeight> (1,173)
284.26348

>  <Cat> (1,173)
S2395

>  <Name> (1,173)
Rheochrysidin (Physcione)

>  <Synonyms> (1,173)
Physcion, Physcione, Parietin, Emodin 3-methyl ether, NSC 251670 

>  <Target> (1,173)
Others

>  <Form> (1,173)
Free Base

>  <CAS> (1,173)
521-61-9

>  <URL> (1,173)
http://www.selleckchem.com/products/Rheochrysidin-Physcione.html

$$$$
Fudosteine.cdx
csChFnd80/07282111202D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    0.7000    0.0000 C   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
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 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,174)
2429

>  <Formula> (1,174)
C6H13NO3S

>  <MolWeight> (1,174)
179.23732

>  <Cat> (1,174)
S2129

>  <Name> (1,174)
Fudosteine

>  <Synonyms> (1,174)
N/A

>  <Target> (1,174)
Others

>  <Form> (1,174)
Free Base

>  <CAS> (1,174)
13189-98-5

>  <URL> (1,174)
http://www.selleckchem.com/products/Fudosteine.html

$$$$
R 788.cdx
csChFnd80/07282111202D

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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 30 32  2  0  0  0  0
 29 33  1  0  0  0  0
 29 34  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
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,175)
2433

>  <Formula> (1,175)
C23H24FN6Na2O9P

>  <MolWeight> (1,175)
624.4231642

>  <Cat> (1,175)
S2206

>  <Name> (1,175)
R935788 (Fostamatinib disodium)

>  <Synonyms> (1,175)
N/A 

>  <Target> (1,175)
Syk

>  <Form> (1,175)
Sodium Salt

>  <CAS> (1,175)
1025687-58-4

>  <URL> (1,175)
http://www.selleckchem.com/products/R788(Fostamatinib-disodium).html

$$$$
Diosmin.cdx
csChFnd80/07282111202D

 43 47  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.8830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,176)
2435

>  <Formula> (1,176)
C28H32O15

>  <MolWeight> (1,176)
608.54468

>  <Cat> (1,176)
S2292

>  <Name> (1,176)
Diosmin

>  <Synonyms> (1,176)
N/A

>  <Target> (1,176)
Others

>  <Form> (1,176)
Free Base

>  <CAS> (1,176)
520-27-4

>  <URL> (1,176)
http://www.selleckchem.com/products/Diosmin.html

$$$$
Salbutamol sulfate.cdx
csChFnd80/07282111202D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.0664    5.4683    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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 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 18 19  2  0  0  0  0
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 18 21  1  0  0  0  0
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M  END
>  <Mol_ID> (1,177)
2439

>  <Formula> (1,177)
C13H23NO7S

>  <MolWeight> (1,177)
337.38922

>  <Cat> (1,177)
S2507

>  <Name> (1,177)
Salbutamol sulfate (Albuterol)

>  <Synonyms> (1,177)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (1,177)
Adrenergic Receptor

>  <Form> (1,177)
Sulfate

>  <CAS> (1,177)
51022-70-9

>  <URL> (1,177)
http://www.selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

$$$$
Methacycline hydrochloride.cdx
csChFnd80/07282111202D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4770    8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
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 21 17  1  0  0  0  0
  3 22  1  0  0  0  0
 10 23  2  0  0  0  0
  7 24  2  0  0  0  0
 15 25  2  0  0  0  0
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  9 27  1  6  0  0  0
 14 28  1  6  0  0  0
 13 29  1  6  0  0  0
 18 30  1  6  0  0  0
 12 31  1  6  0  0  0
 11 32  1  0  0  0  0
  7  8  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,178)
2440

>  <Formula> (1,178)
C22H23ClN2O8

>  <MolWeight> (1,178)
478.87962

>  <Cat> (1,178)
S2527

>  <Name> (1,178)
Methacycline hydrochloride (Physiomycine)

>  <Synonyms> (1,178)
Adriamicina, Ciclobiotic, Germiciclin, Londomycin, Metacyclin hydrochloride, Metadomus, Methacycline 

>  <Target> (1,178)
Antifection

>  <Form> (1,178)
Hydrochloride 

>  <CAS> (1,178)
3963-95-9

>  <URL> (1,178)
http://www.selleckchem.com/products/Methacycline-hydrochloride-Physiomycine.html

$$$$
7-Aminocephalosporanic acid.cdx
csChFnd80/07282111202D

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    2.3865    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8072    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0196    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2278    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6443    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
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  8  2  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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  7 17  2  0  0  0  0
  8 18  1  6  0  0  0
  2 19  1  1  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,179)
2441

>  <Formula> (1,179)
C10H12N2O5S

>  <MolWeight> (1,179)
272.27768

>  <Cat> (1,179)
S2530

>  <Name> (1,179)
7-Aminocephalosporanic acid

>  <Synonyms> (1,179)
7-ACA 

>  <Target> (1,179)
Others

>  <Form> (1,179)
Free Base

>  <CAS> (1,179)
957-68-6

>  <URL> (1,179)
http://www.selleckchem.com/products/7-Aminocephalosporanic-acid.html

$$$$
Nxy-059.cdx
csChFnd80/07282111202D

 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
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    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,180)
2443

>  <Formula> (1,180)
C11H13NNa2O7S2

>  <MolWeight> (1,180)
381.33296

>  <Cat> (1,180)
S6002

>  <Name> (1,180)
NXY-059 (Disufenton sodium)

>  <Synonyms> (1,180)
Cerovive, Disufenton Sodium

>  <Target> (1,180)
Others

>  <Form> (1,180)
Disodium salt

>  <CAS> (1,180)
168021-79-2

>  <URL> (1,180)
http://www.selleckchem.com/products/NXY-059.html

$$$$
untitled.cdx
csChFnd80/07282111202D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 27 22  1  0  0  0  0
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 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,181)
2445

>  <Formula> (1,181)
C19H12F4N4O2

>  <MolWeight> (1,181)
404.3177928

>  <Cat> (1,181)
S6005

>  <Name> (1,181)
VX-702

>  <Synonyms> (1,181)
N/A

>  <Target> (1,181)
p38 MAPK 

>  <Form> (1,181)
Free Base

>  <CAS> (1,181)
745833-23-2

>  <URL> (1,181)
http://www.selleckchem.com/products/VX-702.html

$$$$
Lomefloxacin hydrochloride.cdx
csChFnd80/07282111202D

 26 27  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 23 24  2  0  0  0  0
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M  END
>  <Mol_ID> (1,182)
2448

>  <Formula> (1,182)
C17H20ClF2N3O3

>  <MolWeight> (1,182)
387.8088064

>  <Cat> (1,182)
S2539

>  <Name> (1,182)
Lomefloxacin hydrochloride (Maxaquin)

>  <Synonyms> (1,182)
Maxaquin, Okacyn, Uniquin

>  <Target> (1,182)
Antifection

>  <Form> (1,182)
Hydrochloride 

>  <CAS> (1,182)
98079-52-8

>  <URL> (1,182)
http://www.selleckchem.com/products/Lomefloxacin-hydrochloride-Maxaquin.html

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/07282111202D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 N   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
    4.8455    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,183)
2449

>  <Formula> (1,183)
C8H9ClN4

>  <MolWeight> (1,183)
196.63686

>  <Cat> (1,183)
S2562

>  <Name> (1,183)
Hydralazine hydrochloride

>  <Synonyms> (1,183)
Apresoline

>  <Target> (1,183)
Others

>  <Form> (1,183)
Hydrochloride

>  <CAS> (1,183)
304-20-1

>  <URL> (1,183)
http://www.selleckchem.com/products/Hydralazine-hydrochloride.html

$$$$
Neomycin sulfate.cdx
csChFnd80/07282111202D

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.0639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    9.6639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    8.9639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1290    1.3951    0.0000 S   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  6  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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  2  8  1  1  0  0  0
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  3 10  1  6  0  0  0
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  4 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  6  0  0  0
 16 20  1  6  0  0  0
 17 21  1  1  0  0  0
 18 22  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 23  1  0  0  0  0
 27 28  1  6  0  0  0
 26 29  1  6  0  0  0
 25 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  6  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
 37 38  1  6  0  0  0
 35 39  1  6  0  0  0
 34 40  1  6  0  0  0
 36 41  1  1  0  0  0
 40 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 43 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,184)
2452

>  <Formula> (1,184)
C23H48N6O17S

>  <MolWeight> (1,184)
712.72222

>  <Cat> (1,184)
S2568

>  <Name> (1,184)
Neomycin sulfate

>  <Synonyms> (1,184)
N/A

>  <Target> (1,184)
Antifection

>  <Form> (1,184)
Sulfate

>  <CAS> (1,184)
1405-10-3

>  <URL> (1,184)
http://www.selleckchem.com/products/Neomycin-sulfate.html

$$$$
ATP disodium salt.cdx
csChFnd80/07282111202D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.1324    6.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    5.7654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2650    5.7654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5919    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    6.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0125    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.2208    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.3125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8539    8.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7913    4.8418    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    2.8403    7.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5403    5.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    4.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    3.9813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269    4.8162    0.0000 Na  0  3  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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  2  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 13 22  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
 25 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 26  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,185)
2457

>  <Formula> (1,185)
C10H14N5Na2O13P3

>  <MolWeight> (1,185)
551.144683

>  <Cat> (1,185)
S1985

>  <Name> (1,185)
ATP (Adenosine-Triphosphate)

>  <Synonyms> (1,185)
N/A 

>  <Target> (1,185)
Others

>  <Form> (1,185)
Disodium Salt

>  <CAS> (1,185)
987-65-5

>  <URL> (1,185)
http://www.selleckchem.com/products/atp-Adenosine-Triphosphate.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/07282111202D

 30 31  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
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    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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
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 19 20  1  0  0  0  0
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 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,186)
2458

>  <Formula> (1,186)
C25H29Cl3N2

>  <MolWeight> (1,186)
463.87016

>  <Cat> (1,186)
S1986

>  <Name> (1,186)
Meclizine dihydrochloride

>  <Synonyms> (1,186)
N/A

>  <Target> (1,186)
Others

>  <Form> (1,186)
Dihydrochloride

>  <CAS> (1,186)
1104-22-9

>  <URL> (1,186)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Trazodone hydrochloride.cdx
csChFnd80/07282111202D

 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> (1,187)
2461

>  <Formula> (1,187)
C19H23Cl2N5O

>  <MolWeight> (1,187)
408.32482

>  <Cat> (1,187)
S2582

>  <Name> (1,187)
Trazodone hydrochloride (Desyrel)

>  <Synonyms> (1,187)
N/A 

>  <Target> (1,187)
5-HT Receptor

>  <Form> (1,187)
Hydrochloride

>  <CAS> (1,187)
25332-39-2 

>  <URL> (1,187)
http://www.selleckchem.com/products/trazodone-hydrochloride-desyrel.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/07282111202D

 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
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    7.2620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    5.5927    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> (1,188)
2462

>  <Formula> (1,188)
C23H14Na2O11

>  <MolWeight> (1,188)
512.3302

>  <Cat> (1,188)
S1911

>  <Name> (1,188)
Disodium Cromoglycate

>  <Synonyms> (1,188)
Gynazole

>  <Target> (1,188)
Calcium Channel

>  <Form> (1,188)
Disodium Salt

>  <CAS> (1,188)
15826-37-6

>  <URL> (1,188)
http://www.selleckchem.com/products/disodium-Cromoglycate.html

$$$$
Flubendazole.cdx
csChFnd80/07282111202D

 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> (1,189)
2465

>  <Formula> (1,189)
C16H12FN3O3

>  <MolWeight> (1,189)
313.2831832

>  <Cat> (1,189)
S1837

>  <Name> (1,189)
Flubendazole (Flutelmium)

>  <Synonyms> (1,189)
N/A 

>  <Target> (1,189)
Others

>  <Form> (1,189)
Free Base

>  <CAS> (1,189)
31430-15-6

>  <URL> (1,189)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

$$$$
Streptomycin sulfate.cdx
csChFnd80/07282111202D

 99100  0  0  0  0  0  0  0  0999 V2000
    1.4868    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    8.4969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    7.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523    8.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619    8.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    4.3871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9031   12.7050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.0895   14.7599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9031   15.4449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9031   11.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   15.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   14.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   15.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   13.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   12.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2188   15.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4094   14.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6796   13.6090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7592   14.4524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5685   15.8090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2983   16.3222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0293   13.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1077   17.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1246   12.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6480   16.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8703   12.2524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1119   11.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6030   14.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   12.6580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3193   12.5785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9755   11.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1619   10.5437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2106   11.3829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2452    9.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9651   10.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970   12.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6016   11.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387   13.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1872   18.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   16.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895   17.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624   17.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    2.7044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9031    2.0195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0895    2.7044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0895    4.0744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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C42H84N14O36S3

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>  <Name> (1,190)
Streptomycin sulfate

>  <Synonyms> (1,190)
N/A

>  <Target> (1,190)
Antifection

>  <Form> (1,190)
1.5 Sulfate

>  <CAS> (1,190)
3810-74-0 

>  <URL> (1,190)
http://www.selleckchem.com/products/streptomycin-sulfate.html

$$$$
Clindamycin phosphate.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,191)
2468

>  <Formula> (1,191)
C18H34ClN2O8PS

>  <MolWeight> (1,191)
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>  <Cat> (1,191)
S2048

>  <Name> (1,191)
Clindamycin phosphate

>  <Synonyms> (1,191)
N/A

>  <Target> (1,191)
Antifection

>  <Form> (1,191)
Free Base

>  <CAS> (1,191)
24729-96-2

>  <URL> (1,191)
http://www.selleckchem.com/products/clindamycin-phosphate.html

$$$$
Etidronate.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,192)
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>  <Formula> (1,192)
C2H8O7P2

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206.028242

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S1857

>  <Name> (1,192)
Etidronate (Didronel)

>  <Synonyms> (1,192)
N/A 

>  <Target> (1,192)
phosphatase

>  <Form> (1,192)
Free Base

>  <CAS> (1,192)
2809-21-4

>  <URL> (1,192)
http://www.selleckchem.com/products/etidronate-didronel.html

$$$$
Lornoxicam.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,193)
2470

>  <Formula> (1,193)
C13H10ClN3O4S2

>  <MolWeight> (1,193)
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>  <Cat> (1,193)
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>  <Name> (1,193)
Lornoxicam (Xefo)

>  <Synonyms> (1,193)
N/A 

>  <Target> (1,193)
COX

>  <Form> (1,193)
Free Base

>  <CAS> (1,193)
70374-39-9

>  <URL> (1,193)
http://www.selleckchem.com/products/lornoxicam-xefo.html

$$$$

csChFnd80/07282111202D

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Capreomycin Sulfate

>  <Synonyms> (1,194)
N/A

>  <Target> (1,194)
Antifection

>  <Form> (1,194)
Sulfate

>  <CAS> (1,194)
1405-37-4

>  <URL> (1,194)
http://www.selleckchem.com/products/capreomycin-sulfate.html

$$$$
NLG-919.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,195)
2479

>  <Formula> (1,195)
C18H22N2O

>  <MolWeight> (1,195)
282.38008

>  <Cat> (1,195)
S7111

>  <Name> (1,195)
NLG919

>  <Synonyms> (1,195)
N/A

>  <Target> (1,195)
IDO

>  <Form> (1,195)
Free Base

>  <CAS> (1,195)
1402836-58-1

>  <URL> (1,195)
http://www.selleckchem.com/products/nlg919.html

$$$$
Paromomycin Sulfate.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,196)
2480

>  <Formula> (1,196)
C23H47N5O18S

>  <MolWeight> (1,196)
713.70698

>  <Cat> (1,196)
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>  <Name> (1,196)
Paromomycin Sulfate

>  <Synonyms> (1,196)
N/A

>  <Target> (1,196)
Antifection

>  <Form> (1,196)
Sulfate

>  <CAS> (1,196)
1263-89-4

>  <URL> (1,196)
http://www.selleckchem.com/products/paromomycin-sulfate.html

$$$$

csChFnd80/07282111202D

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   18.9290    6.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    8.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    5.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6077    0.0024    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  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  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
 23 36  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,197)
2481

>  <Formula> (1,197)
C26H24N6O4S

>  <MolWeight> (1,197)
516.57156

>  <Cat> (1,197)
S4236

>  <Name> (1,197)
Proflavine Hemisulfate

>  <Synonyms> (1,197)
N/A

>  <Target> (1,197)
Antifection

>  <Form> (1,197)
Sulfate

>  <CAS> (1,197)
1811-28-5

>  <URL> (1,197)
http://www.selleckchem.com/products/proflavine-hemisulfate.html

$$$$
Sodium ascorbate.cdx
csChFnd80/07282111202D

 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> (1,198)
2482

>  <Formula> (1,198)
C6H10NaO6

>  <MolWeight> (1,198)
201.12977

>  <Cat> (1,198)
S4245

>  <Name> (1,198)
Sodium ascorbate

>  <Synonyms> (1,198)
N/A

>  <Target> (1,198)
Vitamin

>  <Form> (1,198)
Sodium Salt

>  <CAS> (1,198)
134-03-2

>  <URL> (1,198)
http://www.selleckchem.com/products/sodium-ascorbate.html

$$$$
Bismuth subcitrate potassium.cdx
csChFnd80/07282111202D

 32 24  0  0  0  0  0  0  0  0999 V2000
    8.5664    2.9021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7788    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788    4.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1953    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5476    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5341    4.2263    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9086    1.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    0.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4077    0.1069    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3476    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   14.5917    5.6146    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.1750    6.8542    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    6.8164    4.2875    0.0000 Bi  0  1  0  0  0  0  0  0  0  0  0  0
    6.2330    7.8604    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    9.1959    7.7292    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.3476    5.3813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5600    4.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    5.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    2.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    1.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    2.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    4.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    2.2986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9123    0.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    3.7986    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
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 23  1  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,199)
2483

>  <Formula> (1,199)
C12H10BiK5O14+2

>  <MolWeight> (1,199)
782.67128

>  <Cat> (1,199)
S4093

>  <Name> (1,199)
Bismuth Subcitrate Potassium

>  <Synonyms> (1,199)
N/A

>  <Target> (1,199)
Antifection

>  <Form> (1,199)
Potassium salt

>  <CAS> (1,199)
880149-29-1

>  <URL> (1,199)
http://www.selleckchem.com/products/bismuth-subcitrate-potassium.html

$$$$
Clodronate disodium.cdx
csChFnd80/07282111202D

 13 10  0  0  0  0  0  0  0  0999 V2000
    4.8849    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.5053    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.8748    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1297    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6693    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0275    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.1463    2.9543    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  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,200)
2484

>  <Formula> (1,200)
CH2Cl2Na2O6P2

>  <MolWeight> (1,200)
288.856042

>  <Cat> (1,200)
S4108

>  <Name> (1,200)
Clodronate Disodium

>  <Synonyms> (1,200)
N/A

>  <Target> (1,200)
Others

>  <Form> (1,200)
Disodium salt

>  <CAS> (1,200)
22560-50-5, 10596-23-3(free base)

>  <URL> (1,200)
http://www.selleckchem.com/products/clodronate-disodium.html

$$$$
Colistin sulfate.cdx
csChFnd80/07282111202D

187182  0  0  0  0  0  0  0  0999 V2000
   18.8613   24.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2661   24.0834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9661   25.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   25.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   26.5083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0661   24.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   22.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   22.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   21.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613   22.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613   25.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7613   25.2958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0613   26.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0613   24.0834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6613   24.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   27.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661   26.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661   27.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5661   27.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   28.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   30.1456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4661   28.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   30.1456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661   30.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661   32.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   31.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   32.5705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2661   33.7829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   32.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   34.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1661   32.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1661   34.9953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7661   34.9953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   36.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1661   37.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   38.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7661   32.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6661   33.7829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9661   32.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9661   34.9953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7613   27.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   26.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7613   22.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6277   35.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4065   35.7166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8312   35.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3887   37.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5922   37.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675   37.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2030   35.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818   35.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784   34.9706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,201)
2485

>  <Formula> (1,201)
C104H206N32O46S5

>  <MolWeight> (1,201)
2801.26024

>  <Cat> (1,201)
S4029

>  <Name> (1,201)
Colistin Sulfate

>  <Synonyms> (1,201)
N/A

>  <Target> (1,201)
Antifection

>  <Form> (1,201)
Sulfate

>  <CAS> (1,201)
1264-72-8

>  <URL> (1,201)
http://www.selleckchem.com/products/colistin-sulfate.html

$$$$
E-64.cdx
csChFnd80/07282111202D

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Cysteine Protease

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Free Base

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66701-25-5

>  <URL> (1,202)
http://www.selleckchem.com/products/e-64.html

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CPI-169.cdx
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>  <Synonyms> (1,203)
N/A

>  <Target> (1,203)
Histone Methyltransferase

>  <Form> (1,203)
Free Base

>  <CAS> (1,203)
1450655-76-1

>  <URL> (1,203)
http://www.selleckchem.com/products/cpi-169.html

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>  <Cat> (1,204)
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>  <Name> (1,204)
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>  <Synonyms> (1,204)
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>  <Target> (1,204)
MEK

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>  <CAS> (1,204)
1207293-36-4

>  <URL> (1,204)
http://www.selleckchem.com/products/bi-847325.html

$$$$
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M  END
>  <Mol_ID> (1,205)
2493

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C27H31N7O2

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485.58074

>  <Cat> (1,205)
S7298

>  <Name> (1,205)
AZ5104

>  <Synonyms> (1,205)
N/A

>  <Target> (1,205)
EGFR

>  <Form> (1,205)
Free Base

>  <CAS> (1,205)
1421373-98-9

>  <URL> (1,205)
http://www.selleckchem.com/products/az5104.html

$$$$
Xanthohumol.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,206)
2494

>  <Formula> (1,206)
C21H22O5

>  <MolWeight> (1,206)
354.39638

>  <Cat> (1,206)
S7889

>  <Name> (1,206)
Xanthohumol

>  <Synonyms> (1,206)
N/A

>  <Target> (1,206)
COX

>  <Form> (1,206)
Free Base

>  <CAS> (1,206)
6754-58-1

>  <URL> (1,206)
http://www.selleckchem.com/products/xanthohumol.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,207)
2499

>  <Formula> (1,207)
C22H28FNa2O8P

>  <MolWeight> (1,207)
516.4046242

>  <Cat> (1,207)
S4028

>  <Name> (1,207)
Dexamethasone Sodium Phosphate

>  <Synonyms> (1,207)
N/A

>  <Target> (1,207)
IL Receptor

>  <Form> (1,207)
Disodium salt

>  <CAS> (1,207)
55203-24-2

>  <URL> (1,207)
http://www.selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,208)
2501

>  <Formula> (1,208)
C16H31N2O8P

>  <MolWeight> (1,208)
410.399701

>  <Cat> (1,208)
S2597

>  <Name> (1,208)
Oseltamivir Phosphate

>  <Synonyms> (1,208)
N/A

>  <Target> (1,208)
Antifection

>  <Form> (1,208)
Phosphate salt

>  <CAS> (1,208)
204255-11-8

>  <URL> (1,208)
http://www.selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

$$$$
S4117.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,209)
2502

>  <Formula> (1,209)
C5H15N3O8P2

>  <MolWeight> (1,209)
307.135422

>  <Cat> (1,209)
S4117

>  <Name> (1,209)
Histamine Phosphate

>  <Synonyms> (1,209)
N/A

>  <Target> (1,209)
Histamine Receptor

>  <Form> (1,209)
Free Base

>  <CAS> (1,209)
51-74-1

>  <URL> (1,209)
http://www.selleckchem.com/products/histamine-phosphate.html

$$$$
GDC0623.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,210)
2505

>  <Formula> (1,210)
C16H14FIN4O3

>  <MolWeight> (1,210)
456.2102332

>  <Cat> (1,210)
S7553

>  <Name> (1,210)
GDC-0623

>  <Synonyms> (1,210)
G-868

>  <Target> (1,210)
MEK

>  <Form> (1,210)
Free Base

>  <CAS> (1,210)
1168091-68-6

>  <URL> (1,210)
http://www.selleckchem.com/products/gdc-0623.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/07282111202D

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M  CFW  16 BOND_GSTEREO 5
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M  END
>  <Mol_ID> (1,211)
2510

>  <Formula> (1,211)
C18H23N5NaO8P

>  <MolWeight> (1,211)
491.367451

>  <Cat> (1,211)
S7858

>  <Name> (1,211)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (1,211)
dbcAMP

>  <Target> (1,211)
PKA

>  <Form> (1,211)
sodium salt

>  <CAS> (1,211)
16980-89-5

>  <URL> (1,211)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
UM171.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,212)
2511

>  <Formula> (1,212)
C25H27N9

>  <MolWeight> (1,212)
453.54218

>  <Cat> (1,212)
S7608

>  <Name> (1,212)
UM171

>  <Synonyms> (1,212)
N/A

>  <Target> (1,212)
Others

>  <Form> (1,212)
Free Base

>  <CAS> (1,212)
1448724-09-1

>  <URL> (1,212)
http://www.selleckchem.com/products/um171.html

$$$$
Pyrilamine Maleate.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,213)
2512

>  <Formula> (1,213)
C21H27N3O5

>  <MolWeight> (1,213)
401.45618

>  <Cat> (1,213)
S4382

>  <Name> (1,213)
Pyrilamine maleate

>  <Synonyms> (1,213)
Mepyramine Maleate

>  <Target> (1,213)
Others

>  <Form> (1,213)
maleate

>  <CAS> (1,213)
59-33-6

>  <URL> (1,213)
http://www.selleckchem.com/products/pyrila

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/07282111202D

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csChFnd80/07282111202D

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1226895-15-3

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(R)-2-Hydroxyglutarate .cdx
csChFnd80/07282111202D

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 13 40  1  1  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,219)
2526

>  <Formula> (1,219)
C26H44NNaO6S

>  <MolWeight> (1,219)
521.68543

>  <Cat> (1,219)
S7896

>  <Name> (1,219)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (1,219)
N/A

>  <Target> (1,219)
Antifection

>  <Form> (1,219)
sodium salt

>  <CAS> (1,219)
35807-85-3

>  <URL> (1,219)
http://www.selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
CPI-360.cdx
csChFnd80/07282111202D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,220)
2528

>  <Formula> (1,220)
C25H31N3O4

>  <MolWeight> (1,220)
437.53134

>  <Cat> (1,220)
S7656

>  <Name> (1,220)
CPI-360

>  <Synonyms> (1,220)
N/A

>  <Target> (1,220)
Histone Methyltransferase

>  <Form> (1,220)
Free Base

>  <CAS> (1,220)
1802175-06-9

>  <URL> (1,220)
http://www.selleckchem.com/products/cpi-360.html

$$$$
Oleuropein.cdx
csChFnd80/07282111202D

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.0095    9.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    8.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2185   10.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 36  1  0  0  0  0
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 10 38  1  6  0  0  0
  7 39  1  6  0  0  0
M  END
>  <Mol_ID> (1,221)
2531

>  <Formula> (1,221)
C25H32O13

>  <MolWeight> (1,221)
540.51378

>  <Cat> (1,221)
S7867

>  <Name> (1,221)
Oleuropein

>  <Synonyms> (1,221)
N/A

>  <Target> (1,221)
ROS

>  <Form> (1,221)
Free Base

>  <CAS> (1,221)
32619-42-4

>  <URL> (1,221)
http://www.selleckchem.com/products/oleuropein.html

$$$$
Vidofludimus .cdx
csChFnd80/07282111202D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.7544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,222)
2534

>  <Formula> (1,222)
C20H18FNO4

>  <MolWeight> (1,222)
355.3596232

>  <Cat> (1,222)
S7262

>  <Name> (1,222)
Vidofludimus

>  <Synonyms> (1,222)
SC12267, 4SC-101

>  <Target> (1,222)
Dehydrogenase

>  <Form> (1,222)
Free Base

>  <CAS> (1,222)
717824-30-1

>  <URL> (1,222)
http://www.selleckchem.com/products/vidofludimus.html

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/07282111202D

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1675203-84-5

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193551-21-2

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Immunology & Inflammation related

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M  END
>  <Mol_ID> (1,231)
2558

>  <Formula> (1,231)
C52H86O21

>  <MolWeight> (1,231)
1047.22664

>  <Cat> (1,231)
S5151

>  <Name> (1,231)
Gypenoside

>  <Synonyms> (1,231)
N/A

>  <Target> (1,231)
Others

>  <URL> (1,231)
http://www.selleckchem.com/products/gypenoside.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/07282111202D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,232)
2560

>  <Formula> (1,232)
C21H25ClN2O2

>  <MolWeight> (1,232)
372.8884

>  <Cat> (1,232)
S8483

>  <Name> (1,232)
CBL0137(CBL-0137)

>  <Synonyms> (1,232)
CBLC137, Curaxin 137

>  <Target> (1,232)
FACT,p53,NF-¦ÊB 

>  <Form> (1,232)
hydrochloride

>  <CAS> (1,232)
1197397-89-9

>  <URL> (1,232)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S5121 Phytol.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,233)
2563

>  <Formula> (1,233)
C20H40O

>  <MolWeight> (1,233)
296.531

>  <Cat> (1,233)
S5121

>  <Name> (1,233)
Phytol

>  <Synonyms> (1,233)
trans-Phytol

>  <Target> (1,233)
PPAR¦Á

>  <Form> (1,233)
free base

>  <CAS> (1,233)
150-86-7

>  <URL> (1,233)
http://www.selleckchem.com/products/phytol.html

$$$$
S5138 Citral.cdx
csChFnd80/07282111202D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,234)
2565

>  <Formula> (1,234)
C10H16O

>  <MolWeight> (1,234)
152.23344

>  <Cat> (1,234)
S5138

>  <Name> (1,234)
Citral

>  <Synonyms> (1,234)
Geranialdehyde

>  <Target> (1,234)
Others

>  <Form> (1,234)
free base

>  <CAS> (1,234)
5392-40-5

>  <URL> (1,234)
http://www.selleckchem.com/products/citral.html

$$$$
S3953 L-Lysine hydrochloride.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,235)
2568

>  <Formula> (1,235)
C6H15ClN2O2

>  <MolWeight> (1,235)
182.6485

>  <Cat> (1,235)
S3953

>  <Name> (1,235)
L-Lysine hydrochloride

>  <Synonyms> (1,235)
N/A

>  <Target> (1,235)
Others

>  <Form> (1,235)
hydrochloride

>  <CAS> (1,235)
657-27-2

>  <URL> (1,235)
http://www.selleckchem.com/products/l-lysine-hydrochloride.html

$$$$
S5103 lutein.cdx
csChFnd80/07282111202D

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   10.8997    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    4.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903    2.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4737    2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    2.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    2.0811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4077    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    3.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    3.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 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
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
  8  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,236)
2570

>  <Formula> (1,236)
C40H56O2

>  <MolWeight> (1,236)
568.87144

>  <Cat> (1,236)
S5103

>  <Name> (1,236)
lutein

>  <Synonyms> (1,236)
Xanthophyll, Xantofyl

>  <Target> (1,236)
Others

>  <Form> (1,236)
free base

>  <CAS> (1,236)
127-40-2

>  <URL> (1,236)
http://www.selleckchem.com/products/iutein.html

$$$$
S3756 Methyl salicylate.cdx
csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4046    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    2.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    4.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    4.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,237)
2573

>  <Formula> (1,237)
C8H8O3

>  <MolWeight> (1,237)
152.14732

>  <Cat> (1,237)
S3756

>  <Name> (1,237)
Methyl salicylate

>  <Synonyms> (1,237)
2-Carbomethoxyphenol, Betula oil, Gaultheria oil, Methyl 2-hydroxybenzoate, Natural wintergreen oil

>  <Target> (1,237)
TRPA1,TRPV1

>  <Form> (1,237)
free base

>  <CAS> (1,237)
119-36-8

>  <URL> (1,237)
http://www.selleckchem.com/products/methyl-salicylate.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/07282111202D

 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
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.6114   11.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1344    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1143    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5143    4.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 H   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
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4090   13.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3889   13.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    7.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.2487    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.8238    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0114   10.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0114   11.9000    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  1  1  0  0  0  0
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  2  8  1  1  0  0  0
  6  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 11  1  1  0  0  0
  3 12  1  6  0  0  0
 13 11  1  6  0  0  0
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 18 13  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 23  1  1  0  0  0
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 14 25  1  1  0  0  0
 26 24  1  1  0  0  0
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 29 30  1  0  0  0  0
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 31 26  1  0  0  0  0
 29 32  1  6  0  0  0
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 31 34  1  6  0  0  0
 35 23  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 52  1  0  0  0  0
 36 57  1  1  0  0  0
 36 58  1  6  0  0  0
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 38 60  1  1  0  0  0
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 52 65  1  1  0  0  0
 55 66  1  0  0  0  0
 55 67  1  0  0  0  0
 51 68  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
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 73 76  1  0  0  0  0
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 53 80  1  0  0  0  0
 54 81  1  6  0  0  0
 50 81  1  6  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,238)
2579

>  <Formula> (1,238)
C54H83NaO23

>  <MolWeight> (1,238)
1123.21279

>  <Cat> (1,238)
S3770

>  <Name> (1,238)
Sodium Aescinate

>  <Synonyms> (1,238)
Escin sodium salt

>  <Target> (1,238)
Others

>  <Form> (1,238)
sodium salt

>  <CAS> (1,238)
20977-05-3

>  <URL> (1,238)
http://www.selleckchem.com/products/sodium-aescinate.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    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
    4.9002    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,239)
2581

>  <Formula> (1,239)
C10H14O

>  <MolWeight> (1,239)
150.21756

>  <Cat> (1,239)
S3788

>  <Name> (1,239)
Carvacrol

>  <Synonyms> (1,239)
cymophenol

>  <Target> (1,239)
Others

>  <Form> (1,239)
free base

>  <CAS> (1,239)
499-75-2

>  <URL> (1,239)
http://www.selleckchem.com/products/carvacrol.html

$$$$
S3860 Allicin.cdx
csChFnd80/07282111202D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.8980    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8638    0.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877    0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,240)
2586

>  <Formula> (1,240)
C6H10OS2

>  <MolWeight> (1,240)
162.273

>  <Cat> (1,240)
S3860

>  <Name> (1,240)
Allicin

>  <Synonyms> (1,240)
diallyl thiosulfinate

>  <Target> (1,240)
Others

>  <Form> (1,240)
free base

>  <CAS> (1,240)
539-86-6

>  <URL> (1,240)
http://www.selleckchem.com/products/allicin.html

$$$$
S3871 Muscone.cdx
csChFnd80/07282111202D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.2250    2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    3.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4454    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    4.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    4.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    3.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.2960    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  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,241)
2587

>  <Formula> (1,241)
C16H30O

>  <MolWeight> (1,241)
238.4088

>  <Cat> (1,241)
S3871

>  <Name> (1,241)
Muscone

>  <Synonyms> (1,241)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (1,241)
Immunology & Inflammation

>  <Form> (1,241)
free base

>  <CAS> (1,241)
541-91-3

>  <URL> (1,241)
http://www.selleckchem.com/products/muscone.html

$$$$
S5105 Proanthocyanidins.cdx
csChFnd80/07282111202D

 43 48  0  0  0  0  0  0  0  0999 V2000
    6.0914    6.7401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4396    7.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914    8.1290    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4455    6.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8327    8.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    4.3250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6406    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    8.8388    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3120    8.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    6.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1553    8.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    3.0381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4117    4.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    6.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1561    7.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7177    5.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    1.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    8.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5041    8.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682    4.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017    1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927    3.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    2.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5391    2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    0.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9534    2.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  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 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  2  0  0  0  0
 14 21  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
 17 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 29  2  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 31  1  0  0  0  0
 27 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  2  0  0  0  0
 30 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 39  2  0  0  0  0
 36 41  2  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,242)
2589

>  <Formula> (1,242)
C30H26O13

>  <MolWeight> (1,242)
594.51964

>  <Cat> (1,242)
S5105

>  <Name> (1,242)
Proanthocyanidins

>  <Synonyms> (1,242)
condensed tannins

>  <Target> (1,242)
others

>  <Form> (1,242)
free base

>  <CAS> (1,242)
20347-71-1

>  <URL> (1,242)
http://www.selleckchem.com/products/proanthocyanidins.html

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/07282111202D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4135    2.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0127    1.9180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6825    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    2.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    2.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6052    5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,243)
2590

>  <Formula> (1,243)
C12H20O2

>  <MolWeight> (1,243)
196.286

>  <Cat> (1,243)
S3893

>  <Name> (1,243)
Bornyl acetate

>  <Synonyms> (1,243)
 Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (1,243)
Immunology & Inflammation

>  <Form> (1,243)
free base

>  <CAS> (1,243)
76-49-3

>  <URL> (1,243)
http://www.selleckchem.com/products/bornyl-acetate.html

$$$$
S3801 Sodium Houttuyfonate.cdx
csChFnd80/07282111202D

 21 19  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4865    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4871    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    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
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6496    1.9007    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
  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
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 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
M  END
>  <Mol_ID> (1,244)
2594

>  <Formula> (1,244)
C14H27NaO5S

>  <MolWeight> (1,244)
330.41595

>  <Cat> (1,244)
S3801

>  <Name> (1,244)
Sodium Houttuyfonate

>  <Synonyms> (1,244)
N/A

>  <Target> (1,244)
Antifection

>  <Form> (1,244)
sodium salt

>  <CAS> (1,244)
1847-58-1

>  <URL> (1,244)
http://www.selleckchem.com/products/sodium-houttuyfonate.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/07282111202D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    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
    8.4795    2.0870    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
    9.6993    2.7739    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
   10.9042    2.0610    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
   12.1241    2.7479    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391    4.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3289    2.0349    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
    7.2821    4.2000    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  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
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
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  1 17  1  1  0  0  0
  1 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,245)
2595

>  <Formula> (1,245)
C18H24O

>  <MolWeight> (1,245)
256.38256

>  <Cat> (1,245)
S3813

>  <Name> (1,245)
Bakuchiol

>  <Synonyms> (1,245)
(S)-(+)-Bakuchiol

>  <Target> (1,245)
Immunology & Inflammation related

>  <Form> (1,245)
free base

>  <CAS> (1,245)
10309-37-2

>  <URL> (1,245)
http://www.selleckchem.com/products/bakuchiol.html

$$$$
Ribostamycin Sulfate.cdx
csChFnd80/07282111202D

 36 37  0  0  0  0  0  0  0  0999 V2000
    6.0407    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0407    6.3098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2573    5.6073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4740    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4698    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 12  1  0  0  0  0
 12 11  1  6  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 23  7  1  1  0  0  0
 25 28  1  1  0  0  0
 28 29  1  0  0  0  0
 26 30  1  6  0  0  0
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 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,246)
2599

>  <Formula> (1,246)
C17H36N4O14S

>  <MolWeight> (1,246)
552.55114

>  <Cat> (1,246)
S4215

>  <Name> (1,246)
Ribostamycin Sulfate

>  <Synonyms> (1,246)
N/A

>  <Target> (1,246)
Antifection

>  <Form> (1,246)
Sulfate

>  <CAS> (1,246)
53797-35-6

>  <URL> (1,246)
http://www.selleckchem.com/products/ribostamycin-sulfate.html

$$$$
14028-44-5.cdx
csChFnd80/07282111202D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.6188    3.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    4.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465    3.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003    0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425    2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    5.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    0.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8848    7.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  8 14  1  0  0  0  0
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 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
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 16 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,247)
2603

>  <Formula> (1,247)
C17H16ClN3O

>  <MolWeight> (1,247)
313.78144

>  <Cat> (1,247)
S4218

>  <Name> (1,247)
Amoxapine

>  <Synonyms> (1,247)
N/A

>  <Target> (1,247)
GlyT

>  <Form> (1,247)
Free Base

>  <CAS> (1,247)
14028-44-5

>  <URL> (1,247)
http://www.selleckchem.com/products/amoxapine.html

$$$$
Minocycline hydrochloride.cdx
csChFnd80/07282111202D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2501    3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2501    2.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4778    4.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0757    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2452    0.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    0.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0097    6.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  8  1  0  0  0  0
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 10 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  6  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,248)
2604

>  <Formula> (1,248)
C23H28ClN3O7

>  <MolWeight> (1,248)
493.93732

>  <Cat> (1,248)
S4226

>  <Name> (1,248)
Minocycline HCl

>  <Synonyms> (1,248)
N/A

>  <Target> (1,248)
Antifectio

>  <Form> (1,248)
Hydrochloride

>  <CAS> (1,248)
13614-98-7

>  <URL> (1,248)
http://www.selleckchem.com/products/minocycline-hcl.html

$$$$
Apramycin Sulfate.cdx
csChFnd80/07282111202D

 44 46  0  0  0  0  0  0  0  0999 V2000
    8.5918    6.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5918    8.1638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3767    6.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3767    8.8592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.1488    6.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3767   10.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0160    8.1638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,249)
2609

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C21H43N5O15S

>  <MolWeight> (1,249)
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S4254

>  <Name> (1,249)
Apramycin Sulfate

>  <Synonyms> (1,249)
N/A

>  <Target> (1,249)
Antifection

>  <Form> (1,249)
Sulfate

>  <CAS> (1,249)
65710-07-8

>  <URL> (1,249)
http://www.selleckchem.com/products/apramycin-sulfate.html

$$$$
SKI II (SphK-I2).cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,250)
2613

>  <Formula> (1,250)
C15H11ClN2OS

>  <MolWeight> (1,250)
302.77864

>  <Cat> (1,250)
S7176

>  <Name> (1,250)
SKI II

>  <Synonyms> (1,250)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (1,250)
S1P Receptor

>  <Form> (1,250)
Free Base

>  <CAS> (1,250)
312636-16-1

>  <URL> (1,250)
http://www.selleckchem.com/products/ski-ii.html

$$$$
CEPHALEXIN (cephalexin).cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,251)
2615

>  <Formula> (1,251)
C16H17N3O4S

>  <MolWeight> (1,251)
347.38888

>  <Cat> (1,251)
S1502

>  <Name> (1,251)
Cephalexin (Cefalexin)

>  <Synonyms> (1,251)
Cefalexin, Alcephin, Cefablan, keflex,Cefadin, Tepaxin

>  <Target> (1,251)
Antifection

>  <Form> (1,251)
Free Base

>  <CAS> (1,251)
15686-71-2

>  <URL> (1,251)
http://www.selleckchem.com/products/Cephalexin-(Cefalexin).html

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/07282111202D

 27 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,252)
2617

>  <Formula> (1,252)
C17H15BrF2N4O3

>  <MolWeight> (1,252)
441.2268064

>  <Cat> (1,252)
S7007

>  <Name> (1,252)
Binimetinib (MEK162, ARRY-162, ARRY-438162)

>  <Synonyms> (1,252)
N/A

>  <Target> (1,252)
MEK

>  <Form> (1,252)
Free Base

>  <CAS> (1,252)
606143-89-9

>  <URL> (1,252)
http://www.selleckchem.com/products/mek162.html

$$$$
brefeldin A.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,253)
2618

>  <Formula> (1,253)
C16H24O4

>  <MolWeight> (1,253)
280.35936

>  <Cat> (1,253)
S7046

>  <Name> (1,253)
Brefeldin A 

>  <Synonyms> (1,253)
BFA

>  <Target> (1,253)
ATPase

>  <Form> (1,253)
Free Base

>  <CAS> (1,253)
20350-15-6

>  <URL> (1,253)
http://www.selleckchem.com/products/brefeldin-a.html

$$$$
SC144.cdx
csChFnd80/07282111202D

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SC144

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P-gp

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Free Base

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895158-95-9

>  <URL> (1,254)
http://www.selleckchem.com/products/sc144.html

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csChFnd80/07282111202D

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1260907-17-2

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http://www.selleckchem.com/products/i-bet-762.html

$$$$
ZM39923 HCl.cdx
csChFnd80/07282111202D

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C23H26ClNO

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>  <Name> (1,256)
ZM 39923 HCl

>  <Synonyms> (1,256)
N/A

>  <Target> (1,256)
JAK

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HCl

>  <CAS> (1,256)
1021868-92-7

>  <URL> (1,256)
http://www.selleckchem.com/products/zm-39923-hcl.html

$$$$
dynasore .cdx
csChFnd80/07282111202D

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304448-55-3

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AZD1981.cdx
csChFnd80/07282111202D

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>  <Name> (1,258)
AZD1981

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GPR

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802904-66-1

>  <URL> (1,258)
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CZC24832.cdx
csChFnd80/07282111202D

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Free Base

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1159824-67-5

>  <URL> (1,259)
http://www.selleckchem.com/products/czc24832.html

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EGFR

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1374640-70-6

>  <URL> (1,260)
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csChFnd80/07282111202D

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1333151-73-7

>  <URL> (1,261)
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p38 MAPK

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1221485-83-1

>  <URL> (1,262)
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aminacrine.cdx
csChFnd80/07282111202D

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    1.2218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0813    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
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 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> (1,263)
2655

>  <Formula> (1,263)
C13H10N2

>  <MolWeight> (1,263)
194.2319

>  <Cat> (1,263)
S4303

>  <Name> (1,263)
9-Aminoacridine
9-Aminoacridine
Aminoacrid

>  <Synonyms> (1,263)
Aminacrine

>  <Target> (1,263)
Others

>  <Form> (1,263)
Free Base

>  <CAS> (1,263)
90-45-9

>  <URL> (1,263)
http://www.selleckchem.com/products/9-aminoacridine.html

$$$$
benzthiazide.cdx
csChFnd80/07282111202D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.9103    3.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
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 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,264)
2660

>  <Formula> (1,264)
C15H14ClN3O4S3

>  <MolWeight> (1,264)
431.93736

>  <Cat> (1,264)
S4308

>  <Name> (1,264)
benzthiazide

>  <Synonyms> (1,264)
Benzothiazide

>  <Target> (1,264)
Others

>  <Form> (1,264)
Free Base

>  <CAS> (1,264)
91-33-8

>  <URL> (1,264)
http://www.selleckchem.com/products/benzthiazide.html

$$$$
bephenium hydroxynaphthoate.cdx
csChFnd80/07282111202D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.0831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4112    8.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
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 20 25  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,265)
2661

>  <Formula> (1,265)
C28H29NO4

>  <MolWeight> (1,265)
443.53416

>  <Cat> (1,265)
S4389

>  <Name> (1,265)
bephenium hydroxynaphthoate

>  <Synonyms> (1,265)
N/A

>  <Target> (1,265)
Others

>  <Form> (1,265)
hydroxynaphthoa

>  <CAS> (1,265)
3818-50-6

>  <URL> (1,265)
http://www.selleckchem.com/products/bephenium-hydroxynaphthoate.html

$$$$
carbadox.cdx
csChFnd80/07282111202D

 19 20  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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  3  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    1.4000    0.0000 N   0  3  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
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
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 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,266)
2667

>  <Formula> (1,266)
C11H10N4O4

>  <MolWeight> (1,266)
262.2215

>  <Cat> (1,266)
S4312

>  <Name> (1,266)
carbadox

>  <Synonyms> (1,266)
N/A

>  <Target> (1,266)
Others

>  <Form> (1,266)
Free Base

>  <CAS> (1,266)
1791337

>  <URL> (1,266)
http://www.selleckchem.com/products/carbadox.html

$$$$
Carbenoxolone disodiuM.cdx
csChFnd80/07282111202D

 45 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,267)
2668

>  <Formula> (1,267)
C34H48Na2O7

>  <MolWeight> (1,267)
614.72026

>  <Cat> (1,267)
S4368

>  <Name> (1,267)
Carbenoxolone disodiuM

>  <Synonyms> (1,267)
N/A

>  <Target> (1,267)
Others

>  <Form> (1,267)
disodiuM

>  <CAS> (1,267)
7421-40-1

>  <URL> (1,267)
http://www.selleckchem.com/products/carbenoxolone-sodium.html

$$$$
cephapirin sodium.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,268)
2670

>  <Formula> (1,268)
C17H16N3NaO6S2

>  <MolWeight> (1,268)
445.44521

>  <Cat> (1,268)
S4393

>  <Name> (1,268)
cephapirin sodium

>  <Synonyms> (1,268)
Cefapirin Sodium

>  <Target> (1,268)
Others

>  <Form> (1,268)
sodium

>  <CAS> (1,268)
24356-60-3

>  <URL> (1,268)
http://www.selleckchem.com/products/cephapirin-sodium.html

$$$$
cinoxacin.cdx
csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,269)
2671

>  <Formula> (1,269)
C12H10N2O5

>  <MolWeight> (1,269)
262.2182

>  <Cat> (1,269)
S4361

>  <Name> (1,269)
cinoxacin

>  <Synonyms> (1,269)
N/A

>  <Target> (1,269)
Others

>  <Form> (1,269)
Free Base

>  <CAS> (1,269)
28657-80-9

>  <URL> (1,269)
http://www.selleckchem.com/products/cinoxacin.html

$$$$
clofoctol.cdx
csChFnd80/07282111202D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.1621    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,270)
2672

>  <Formula> (1,270)
C21H26Cl2O

>  <MolWeight> (1,270)
365.33654

>  <Cat> (1,270)
S4394

>  <Name> (1,270)
clofoctol

>  <Synonyms> (1,270)
N/A

>  <Target> (1,270)
Others

>  <Form> (1,270)
Free Base

>  <CAS> (1,270)
37693-01-9

>  <URL> (1,270)
http://www.selleckchem.com/products/clofoctol.html

$$$$
ethoxzolamide.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,271)
2676

>  <Formula> (1,271)
C9H10N2O3S2

>  <MolWeight> (1,271)
258.3173

>  <Cat> (1,271)
S4326

>  <Name> (1,271)
ethoxzolamide

>  <Synonyms> (1,271)
N/A

>  <Target> (1,271)
Others

>  <Form> (1,271)
Free Base

>  <CAS> (1,271)
452-35-7

>  <URL> (1,271)
http://www.selleckchem.com/products/ethoxzolamide.html

$$$$
glafenine hydrochloride.cdx
csChFnd80/07282111202D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,272)
2678

>  <Formula> (1,272)
C19H18Cl2N2O4

>  <MolWeight> (1,272)
409.26322

>  <Cat> (1,272)
S4362

>  <Name> (1,272)
glafenine hydrochloride

>  <Synonyms> (1,272)
N/A

>  <Target> (1,272)
Others

>  <Form> (1,272)
hydrochloride

>  <CAS> (1,272)
65513-72-6

>  <URL> (1,272)
http://www.selleckchem.com/products/glafenine-hcl.html

$$$$
isoetharine mesylate.cdx
csChFnd80/07282111202D

 22 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,273)
2680

>  <Formula> (1,273)
C14H25NO6S

>  <MolWeight> (1,273)
335.4164

>  <Cat> (1,273)
S4330

>  <Name> (1,273)
isoetharine mesylate

>  <Synonyms> (1,273)
N/A

>  <Target> (1,273)
Others

>  <Form> (1,273)
mesylate

>  <CAS> (1,273)
7279-75-6

>  <URL> (1,273)
http://www.selleckchem.com/products/isoetharine-mesylate.html

$$$$
isoxicam.cdx
csChFnd80/07282111202D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 17 20  1  0  0  0  0
  8 21  1  0  0  0  0
  7 22  2  0  0  0  0
  7 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,274)
2681

>  <Formula> (1,274)
C14H13N3O5S

>  <MolWeight> (1,274)
335.33512

>  <Cat> (1,274)
S4398

>  <Name> (1,274)
isoxicam

>  <Synonyms> (1,274)
N/A

>  <Target> (1,274)
Others

>  <Form> (1,274)
Free Base

>  <CAS> (1,274)
34552-84-6

>  <URL> (1,274)
http://www.selleckchem.com/products/isoxicam.html

$$$$
metaproterenol sulfate(orciprenaline sulfate).cdx
csChFnd80/07282111202D

 35 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,275)
2685

>  <Formula> (1,275)
C22H36N2O10S

>  <MolWeight> (1,275)
520.59364

>  <Cat> (1,275)
S4335

>  <Name> (1,275)
metaproterenol sulfate

>  <Synonyms> (1,275)
Orciprenaline Sulfate

>  <Target> (1,275)
Others

>  <Form> (1,275)
sulfate

>  <CAS> (1,275)
5874-97-5

>  <URL> (1,275)
http://www.selleckchem.com/products/metaproterenol-sulfate.html

$$$$
meticrane.cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,276)
2687

>  <Formula> (1,276)
C10H13NO4S2

>  <MolWeight> (1,276)
275.34452

>  <Cat> (1,276)
S4339

>  <Name> (1,276)
meticrane

>  <Synonyms> (1,276)
N/A

>  <Target> (1,276)
Others

>  <Form> (1,276)
Free Base

>  <CAS> (1,276)
1084-65-7

>  <URL> (1,276)
http://www.selleckchem.com/products/meticrane.html

$$$$
Misoprostol.cdx
csChFnd80/07282111202D

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>  <Target> (1,277)
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Free Base

>  <CAS> (1,277)
59122-46-2

>  <URL> (1,277)
http://www.selleckchem.com/products/misoprostol.html

$$$$
nifenazone.cdx
csChFnd80/07282111202D

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>  <Formula> (1,278)
C17H16N4O2

>  <MolWeight> (1,278)
308.33454

>  <Cat> (1,278)
S4401

>  <Name> (1,278)
nifenazone

>  <Synonyms> (1,278)
N/A

>  <Target> (1,278)
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>  <Form> (1,278)
Free Base

>  <CAS> (1,278)
2139-47-1

>  <URL> (1,278)
http://www.selleckchem.com/products/nifenazone.html

$$$$
untitled.cdx
csChFnd80/07282111202D

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2691

>  <Formula> (1,279)
C26H41NO10

>  <MolWeight> (1,279)
527.60444

>  <Cat> (1,279)
S4402

>  <Name> (1,279)
oxelaidin citrate

>  <Synonyms> (1,279)
N/A

>  <Target> (1,279)
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>  <Form> (1,279)
citrate

>  <CAS> (1,279)
52432-72-1

>  <URL> (1,279)
http://www.selleckchem.com/products/oxeladin-citrate.html

$$$$
pasiniazid.cdx
csChFnd80/07282111202D

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C13H14N4O4

>  <MolWeight> (1,280)
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>  <Name> (1,280)
pasiniazid

>  <Synonyms> (1,280)
N/A

>  <Target> (1,280)
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>  <Form> (1,280)
Isonicotinic 

>  <CAS> (1,280)
2066-89-9

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

$$$$
pentoxifylline.cdx
csChFnd80/07282111202D

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>  <MolWeight> (1,281)
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>  <Cat> (1,281)
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>  <Name> (1,281)
pentoxifylline

>  <Synonyms> (1,281)
N/A

>  <Target> (1,281)
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>  <Form> (1,281)
Free Base

>  <CAS> (1,281)
1677687

>  <URL> (1,281)
http://www.selleckchem.com/products/pentoxifylline.html

$$$$
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csChFnd80/07282111202D

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  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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  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,282)
2694

>  <Formula> (1,282)
C16H14N2O6S

>  <MolWeight> (1,282)
362.35716

>  <Cat> (1,282)
S4365

>  <Name> (1,282)
phthalylsulfacetamide

>  <Synonyms> (1,282)
N/A

>  <Target> (1,282)
Others

>  <Form> (1,282)
Free Base

>  <CAS> (1,282)
131-69-1

>  <URL> (1,282)
http://www.selleckchem.com/products/phthalylsulfacetamide.html

$$$$
pimozide.cdx
csChFnd80/07282111202D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    2.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9237    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3377    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7372    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7355    6.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    7.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3105    6.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3078    4.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    8.4060    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
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  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
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 19 20  1  0  0  0  0
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 33 21  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,283)
2695

>  <Formula> (1,283)
C28H29F2N3O

>  <MolWeight> (1,283)
461.5461664

>  <Cat> (1,283)
S4358

>  <Name> (1,283)
pimozide

>  <Synonyms> (1,283)
N/A

>  <Target> (1,283)
Others

>  <Form> (1,283)
Free Base

>  <CAS> (1,283)
2062-78-4

>  <URL> (1,283)
http://www.selleckchem.com/products/pimozide.html

$$$$
procodazole.cdx
csChFnd80/07282111202D

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.9572    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3123    2.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891    3.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    0.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    3.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,284)
2698

>  <Formula> (1,284)
C10H10N2O2

>  <MolWeight> (1,284)
190.1986

>  <Cat> (1,284)
S4408

>  <Name> (1,284)
procodazole

>  <Synonyms> (1,284)
N/A

>  <Target> (1,284)
Others

>  <Form> (1,284)
Free Base

>  <CAS> (1,284)
23249-97-0

>  <URL> (1,284)
http://www.selleckchem.com/products/procodazole.html

$$$$
terfenadine.cdx
csChFnd80/07282111202D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.5000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.7751    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  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
 23 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 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,285)
2703

>  <Formula> (1,285)
C32H41NO2

>  <MolWeight> (1,285)
471.67344

>  <Cat> (1,285)
S4353

>  <Name> (1,285)
terfenadine

>  <Synonyms> (1,285)
N/A

>  <Target> (1,285)
Others

>  <Form> (1,285)
Free Base

>  <CAS> (1,285)
50679-08-8

>  <URL> (1,285)
http://www.selleckchem.com/products/terfenadine.html

$$$$
tolmetin sodium.cdx
csChFnd80/07282111202D

 22 21  0  0  0  0  0  0  0  0999 V2000
    8.1910    2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    3.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8595    4.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8595    1.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284    5.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3197    4.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415    3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    0.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5321    3.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2467    5.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5321    2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7445    1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9570    2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9570    3.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7445    4.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1652    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   13.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.9351    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
  3  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
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,286)
2705

>  <Formula> (1,286)
C15H18NNaO5

>  <MolWeight> (1,286)
315.29689

>  <Cat> (1,286)
S4360

>  <Name> (1,286)
tolmetin sodium

>  <Synonyms> (1,286)
N/A

>  <Target> (1,286)
Others

>  <Form> (1,286)
sodium

>  <CAS> (1,286)
64490-92-2

>  <URL> (1,286)
http://www.selleckchem.com/products/tolmetin-sodium.html

$$$$
Ebastine.cdx
csChFnd80/07282111202D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1202757-89-8

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JAK

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937272-79-2

>  <URL> (1,295)
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$$$$
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749886-87-1

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http://www.selleckchem.com/products/jsh-23.html

$$$$
Sorafenib.cdx
csChFnd80/07282111202D

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C21H16ClF3N4O3

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Sorafenib

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BAY 43-9006

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Raf

>  <Form> (1,297)
Free Base

>  <CAS> (1,297)
284461-73-0

>  <URL> (1,297)
http://www.selleckchem.com/products/sorafenib.html

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/07282111202D

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C17H16O4

>  <MolWeight> (1,298)
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Caffeic acid phenethyl ester(CAPE)

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NF-¦ÊB

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Free Base

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104594-70-9

>  <URL> (1,298)
http://www.selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
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Epigenetic Reader Domain

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$$$$
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$$$$
LM-3264 Triapine.cdx
csChFnd80/07282111202D

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Triapine

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3-AP

>  <Target> (1,305)
DNA/RNA Synthesis

>  <Form> (1,305)
Free Base

>  <CAS> (1,305)
236392-56-6

>  <URL> (1,305)
http://www.selleckchem.com/products/triapine.html

$$$$
LDN193189 HCl.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,306)
2772

>  <Formula> (1,306)
C25H23ClN6

>  <MolWeight> (1,306)
442.94332

>  <Cat> (1,306)
S7507

>  <Name> (1,306)
LDN193189 HCl

>  <Synonyms> (1,306)
N/A

>  <Target> (1,306)
TGF-beta/Smad

>  <Form> (1,306)
Hydrochloride

>  <CAS> (1,306)
1062368-62-0

>  <URL> (1,306)
http://www.selleckchem.com/products/ldn-193189-HCl.html

$$$$
4E1RCat.cdx
csChFnd80/07282111202D

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2776

>  <Formula> (1,307)
C28H18N2O6

>  <MolWeight> (1,307)
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>  <Cat> (1,307)
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>  <Name> (1,307)
4E1RCat

>  <Synonyms> (1,307)
N/A

>  <Target> (1,307)
Others

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Free Base

>  <CAS> (1,307)
328998-25-0

>  <URL> (1,307)
http://www.selleckchem.com/products/4e1rcat.html

$$$$
OTX015.cdx
csChFnd80/07282111202D

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OTX015

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>  <Target> (1,308)
BET

>  <Form> (1,308)
Free Base

>  <CAS> (1,308)
202590-98-5

>  <URL> (1,308)
http://www.selleckchem.com/products/otx015.html

$$$$
VGX-1027.cdx
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VGX-1027

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GIT 27

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Immunology & Inflammation related

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Free Base

>  <CAS> (1,309)
6501-72-0

>  <URL> (1,309)
http://www.selleckchem.com/products/vgx-1027.html

$$$$
GS-9973.cdx
csChFnd80/07282111202D

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C23H21N7O

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411.45914

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S7523

>  <Name> (1,310)
Entospletinib (GS-9973)

>  <Synonyms> (1,310)
N/A

>  <Target> (1,310)
Syk

>  <Form> (1,310)
Free Base

>  <CAS> (1,310)
1229208-44-9

>  <URL> (1,310)
http://www.selleckchem.com/products/gs-9973.html

$$$$
CGP 57380.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,311)
2793

>  <Formula> (1,311)
C11H9FN6

>  <MolWeight> (1,311)
244.2277632

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S7421

>  <Name> (1,311)
CGP 57380

>  <Synonyms> (1,311)
N/A

>  <Target> (1,311)
MNK

>  <Form> (1,311)
Free Base

>  <CAS> (1,311)
522629-08-9

>  <URL> (1,311)
http://www.selleckchem.com/products/cgp57380.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/07282111202D

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2795

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C6H9NO5

>  <MolWeight> (1,312)
175.13936

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S7483

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DMOG

>  <Synonyms> (1,312)
Dimethyloxalylglycine

>  <Target> (1,312)
Hydroxylase

>  <Form> (1,312)
Free Base

>  <CAS> (1,312)
89464-63-1

>  <URL> (1,312)
http://www.selleckchem.com/products/dmog.html

$$$$
LM-3093 AZD9291.cdx
csChFnd80/07282111202D

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2802

>  <Formula> (1,313)
C28H33N7O2

>  <MolWeight> (1,313)
499.60732

>  <Cat> (1,313)
S7297

>  <Name> (1,313)
AZD9291

>  <Synonyms> (1,313)
N/A

>  <Target> (1,313)
EGFR

>  <Form> (1,313)
Free Base

>  <CAS> (1,313)
1421373-65-0

>  <URL> (1,313)
http://www.selleckchem.com/products/azd9291.html

$$$$
Ascomycin (FK 520, FR 900520, Immunomycin).cdx
csChFnd80/07282111202D

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Antifection

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Free Base

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104987-12-4

>  <URL> (1,314)
http://www.selleckchem.com/products/ascomycin-fk520.html

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C22H26FN3O2

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Losmapimod

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GW856553X, GW856553, GSK-AHAB

>  <Target> (1,315)
p38 MAPK

>  <Form> (1,315)
Free Base

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585543-15-3

>  <URL> (1,315)
http://www.selleckchem.com/products/losmapimod.html

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NF-¦ÊB

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Free Base

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913822-46-5

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Alvelestat (AZD9668£©

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Serine Protease

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Free Base

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848141-11-7

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http://www.selleckchem.com/products/avelestat-azd9668.html

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Darapladib.cdx
csChFnd80/07282111202D

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Darapladib (SB-480848)

>  <Synonyms> (1,318)
N/A

>  <Target> (1,318)
Phospholipase (e.g. PLA)

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Free Base

>  <CAS> (1,318)
356057-34-6

>  <URL> (1,318)
http://www.selleckchem.com/products/darapladib-sb-480848.html

$$$$
PF-543 .cdx
csChFnd80/07282111202D

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>  <MolWeight> (1,319)
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PF-543

>  <Synonyms> (1,319)
N/A

>  <Target> (1,319)
S1P Receptor

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Free Base

>  <CAS> (1,319)
1415562-82-1

>  <URL> (1,319)
http://www.selleckchem.com/products/pf-543.html

$$$$
AZD1208.cdx
csChFnd80/07282111202D

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Pim

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1204144-28-4

>  <URL> (1,320)
http://www.selleckchem.com/products/azd-1208.html

$$$$
XMD8-92.cdx
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XMD8-92

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N/A

>  <Target> (1,321)
ERK

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Free Base

>  <CAS> (1,321)
1234480-50-2

>  <URL> (1,321)
http://www.selleckchem.com/products/xmd8-92.html

$$$$
CGI1746 .cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,322)
2838

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C34H37N5O4

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>  <Name> (1,322)
CGI1746

>  <Synonyms> (1,322)
N/A

>  <Target> (1,322)
BTK

>  <Form> (1,322)
Free Base

>  <CAS> (1,322)
910232-84-7

>  <URL> (1,322)
http://www.selleckchem.com/products/cgi1746.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,323)
2841

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C8H11ClFNO2S

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S7378

>  <Name> (1,323)
AEBSF HCl

>  <Synonyms> (1,323)
N/A

>  <Target> (1,323)
Serine Protease

>  <Form> (1,323)
Hydrochloride

>  <CAS> (1,323)
30827-99-7

>  <URL> (1,323)
http://www.selleckchem.com/products/aebsf-hcl.html

$$$$
MALT1 inhibitor.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,324)
2842

>  <Formula> (1,324)
C19H17Cl3N4O3

>  <MolWeight> (1,324)
455.72228

>  <Cat> (1,324)
S7429

>  <Name> (1,324)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (1,324)
N/A

>  <Target> (1,324)
MALT

>  <Form> (1,324)
Free Base

>  <CAS> (1,324)
1047953-91-2

>  <URL> (1,324)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

$$$$
TAPI-1.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,325)
2843

>  <Formula> (1,325)
C26H37N5O5

>  <MolWeight> (1,325)
499.60248

>  <Cat> (1,325)
S7434

>  <Name> (1,325)
TAPI-1

>  <Synonyms> (1,325)
N/A

>  <Target> (1,325)
Others

>  <Form> (1,325)
Free Base

>  <CAS> (1,325)
171235-71-5

>  <URL> (1,325)
http://www.selleckchem.com/products/tapi-1.html

$$$$
CPI203 .cdx
csChFnd80/07282111202D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,326)
2845

>  <Formula> (1,326)
C19H18ClN5OS

>  <MolWeight> (1,326)
399.89712

>  <Cat> (1,326)
S7304

>  <Name> (1,326)
CPI-203

>  <Synonyms> (1,326)
N/A

>  <Target> (1,326)
Epigenetic Reader Domain

>  <Form> (1,326)
Free Base

>  <CAS> (1,326)
1446144-04-2

>  <URL> (1,326)
http://www.selleckchem.com/products/cpi-203.html

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/07282111202D

 32 30  0  0  0  0  0  0  0  0999 V2000
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A   32
1/2H2SO4
M  END
>  <Mol_ID> (1,327)
2847

>  <Formula> (1,327)
C20H38N6O4R

>  <MolWeight> (1,327)
426.55352

>  <Cat> (1,327)
S7380

>  <Name> (1,327)
Leupeptin Hemisulfate

>  <Synonyms> (1,327)
N/A

>  <Target> (1,327)
Serine Protease

>  <Form> (1,327)
Free Base

>  <CAS> (1,327)
103476-89-7

>  <URL> (1,327)
http://www.selleckchem.com/products/leupeptin-hemisulfate.html

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/07282111202D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,328)
2848

>  <Formula> (1,328)
C22H31Cl2N7O5

>  <MolWeight> (1,328)
544.43144

>  <Cat> (1,328)
S7417

>  <Name> (1,328)
Puromycin 2HCl

>  <Synonyms> (1,328)
N/A

>  <Target> (1,328)
Antifection

>  <Form> (1,328)
Dihydrochloride

>  <CAS> (1,328)
58-58-2

>  <URL> (1,328)
http://www.selleckchem.com/products/Puromycin-2HCl.html

$$$$
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348086-71-5

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ERK

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Free Base

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865362-74-9

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1172133-28-6

>  <URL> (1,331)
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1456632-40-8

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M  END
>  <Mol_ID> (1,335)
2864

>  <Formula> (1,335)
C56H70N9NaO23S

>  <MolWeight> (1,335)
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>  <Cat> (1,335)
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>  <Name> (1,335)
Micafungin Sodium

>  <Synonyms> (1,335)
FK463 Sodium

>  <Target> (1,335)
Antifection

>  <Form> (1,335)
Sodium Salt

>  <CAS> (1,335)
208538-73-2

>  <URL> (1,335)
http://www.selleckchem.com/products/micafungin-sodium.html

$$$$
Zotarolimus.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,336)
2865

>  <Formula> (1,336)
C52H79N5O12

>  <MolWeight> (1,336)
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>  <Cat> (1,336)
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>  <Name> (1,336)
Zotarolimus (ABT-578)

>  <Synonyms> (1,336)
N/A

>  <Target> (1,336)
mTOR

>  <Form> (1,336)
Free Base

>  <CAS> (1,336)
221877-54-9

>  <URL> (1,336)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

$$$$
WH-4-023.cdx
csChFnd80/07282111202D

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Src

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Free Base

>  <CAS> (1,337)
837422-57-8

>  <URL> (1,337)
http://www.selleckchem.com/products/wh-4-023.html

$$$$
N6022.cdx
csChFnd80/07282111202D

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2869

>  <Formula> (1,338)
C24H22N4O3

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414.45648

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>  <Name> (1,338)
N6022

>  <Synonyms> (1,338)
N/A

>  <Target> (1,338)
Others

>  <Form> (1,338)
Free Base

>  <CAS> (1,338)
1208315-24-5

>  <URL> (1,338)
http://www.selleckchem.com/products/n6022.html

$$$$
Phosphoramidon disodium salt.cdx
csChFnd80/07282111202D

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2870

>  <Formula> (1,339)
C23H34N3Na2O10P

>  <MolWeight> (1,339)
589.483461

>  <Cat> (1,339)
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>  <Name> (1,339)
Phosphoramidon Disodium Salt

>  <Synonyms> (1,339)
N/A

>  <Target> (1,339)
Others

>  <Form> (1,339)
Disodium Salt

>  <CAS> (1,339)
164204-38-0

>  <URL> (1,339)
http://www.selleckchem.com/products/phosphoramidon-disodium-salt.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/07282111202D

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2871

>  <Formula> (1,340)
C19H17NO3

>  <MolWeight> (1,340)
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>  <Cat> (1,340)
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SF1670 (PTEN inhibitor)

>  <Synonyms> (1,340)
N/A

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PTEN

>  <Form> (1,340)
Free Base

>  <CAS> (1,340)
345630-40-2

>  <URL> (1,340)
http://www.selleckchem.com/products/sf1670.html

$$$$
Amifostine .cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,341)
2875

>  <Formula> (1,341)
C5H21N2O6PS

>  <MolWeight> (1,341)
268.268801

>  <Cat> (1,341)
S4298

>  <Name> (1,341)
Amifostine

>  <Synonyms> (1,341)
N/A

>  <Target> (1,341)
Others

>  <Form> (1,341)
Trihydrate

>  <CAS> (1,341)
112901-68-5

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

$$$$
Biapenem.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,342)
2877

>  <Formula> (1,342)
C15H18N4O4S

>  <MolWeight> (1,342)
350.39282

>  <Cat> (1,342)
S1370

>  <Name> (1,342)
Biapenem

>  <Synonyms> (1,342)
L-627, LJC10627

>  <Target> (1,342)
Antifection

>  <Form> (1,342)
Free Base

>  <CAS> (1,342)
120410-24-4

>  <URL> (1,342)
http://www.selleckchem.com/products/Biapenem.html

$$$$
Caspofungin acetate.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,343)
2878

>  <Formula> (1,343)
C56H96N10O19

>  <MolWeight> (1,343)
1213.41704

>  <Cat> (1,343)
S3073

>  <Name> (1,343)
Caspofungin Acetate

>  <Synonyms> (1,343)
N/A

>  <Target> (1,343)
Antifection

>  <Form> (1,343)
diacetate

>  <CAS> (1,343)
179463-17-3

>  <URL> (1,343)
http://www.selleckchem.com/products/caspofungin-acetate.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,344)
2879

>  <Formula> (1,344)
C23H27FN4O3

>  <MolWeight> (1,344)
426.4838832

>  <Cat> (1,344)
S1724

>  <Name> (1,344)
Paliperidone

>  <Synonyms> (1,344)
N/A

>  <Target> (1,344)
Dopamine Receptor

>  <Form> (1,344)
Free Base

>  <CAS> (1,344)
144598-75-4

>  <URL> (1,344)
http://www.selleckchem.com/products/Paliperidone(Invega).html

$$$$
Teicoplanin.cdx
csChFnd80/07282111202D

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?R:?
M  END
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Teicoplanin

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Teichomycin

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61036-62-2

>  <URL> (1,345)
http://www.selleckchem.com/products/Teicoplanin.html

$$$$
INCB024360.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,346)
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IDO

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Free Base

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914471-09-3

>  <URL> (1,346)
http://www.selleckchem.com/products/incb024360.html

$$$$
filgotinib.cdx
csChFnd80/07282111202D

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2890

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C21H23N5O3S

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425.50402

>  <Cat> (1,347)
S7605

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Filgotinib£¨GLPG0643)

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N/A

>  <Target> (1,347)
JAK

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Free Base

>  <CAS> (1,347)
1206161-97-8

>  <URL> (1,347)
http://www.selleckchem.com/products/filgotinib.html

$$$$
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C38H65NO14

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>  <Cat> (1,348)
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>  <Name> (1,348)
Erythromycin Cyclocarbonate

>  <Synonyms> (1,348)
N/A

>  <Target> (1,348)
Antifection

>  <Form> (1,348)
Free Base

>  <CAS> (1,348)
55224-05-0

>  <URL> (1,348)
http://www.selleckchem.com/products/erythromycin-cyclocarbonate.html

$$$$
WS6 .cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,349)
2902

>  <Formula> (1,349)
C29H31F3N6O3

>  <MolWeight> (1,349)
568.5900496

>  <Cat> (1,349)
S7442

>  <Name> (1,349)
WS6

>  <Synonyms> (1,349)
N/A

>  <Target> (1,349)
I¦ÊB/IKK

>  <Form> (1,349)
Free Base

>  <CAS> (1,349)
1421227-53-3

>  <URL> (1,349)
http://www.selleckchem.com/products/ws6.html

$$$$
URMC-099.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,350)
2906

>  <Formula> (1,350)
C27H27N5

>  <MolWeight> (1,350)
421.53678

>  <Cat> (1,350)
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>  <Name> (1,350)
URMC-099

>  <Synonyms> (1,350)
N/A

>  <Target> (1,350)
Others

>  <Form> (1,350)
Free Base

>  <CAS> (1,350)
1229582-33-5

>  <URL> (1,350)
http://www.selleckchem.com/products/urmc-099.html

$$$$
Kartogenin.cdx
csChFnd80/07282111202D

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Kartogenin

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TGF-beta/Smad

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Free Base

>  <CAS> (1,351)
4727-31-5

>  <URL> (1,351)
http://www.selleckchem.com/products/kartogenin.html

$$$$
Clopidol.cdx
csChFnd80/07282111202D

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Clopidol

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Antifection

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Free Base

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2971-90-6

>  <URL> (1,352)
http://www.selleckchem.com/products/clopidol.html

$$$$
PJ34.cdx
csChFnd80/07282111202D

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C17H18ClN3O2

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S7300

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PJ34 hcl

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N/A

>  <Target> (1,353)
PARP

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Hydrochloride

>  <CAS> (1,353)
344458-15-7

>  <URL> (1,353)
http://www.selleckchem.com/products/pj34-hcl.html

$$$$
WS3.cdx
csChFnd80/07282111202D

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C28H30F3N7O3

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I¦ÊB/IKK

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Free Base

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1421227-52-2

>  <URL> (1,354)
http://www.selleckchem.com/products/ws3.html

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/07282111202D

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2928

>  <Formula> (1,355)
C20H28ClN7O3S

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JAK

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>  <CAS> (1,355)
1369761-01-2

>  <URL> (1,355)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
CID755673.cdx
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M  END
>  <Mol_ID> (1,356)
2929

>  <Formula> (1,356)
C12H11NO3

>  <MolWeight> (1,356)
217.22064

>  <Cat> (1,356)
S7188

>  <Name> (1,356)
CID755673

>  <Synonyms> (1,356)
N/A

>  <Target> (1,356)
Others

>  <Form> (1,356)
Free Base

>  <CAS> (1,356)
521937-07-5

>  <URL> (1,356)
http://www.selleckchem.com/products/cid755673.html

$$$$
Obeticholic acid.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,357)
2930

>  <Formula> (1,357)
C26H44O4

>  <MolWeight> (1,357)
420.62516

>  <Cat> (1,357)
S7660

>  <Name> (1,357)
Obeticholic Acid

>  <Synonyms> (1,357)
INT-747, 6-ECDCA

>  <Target> (1,357)
FXR

>  <Form> (1,357)
Free Base

>  <CAS> (1,357)
459789-99-2

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,358)
2932

>  <Formula> (1,358)
C18H28ClN3O5S

>  <MolWeight> (1,358)
433.95002

>  <Cat> (1,358)
S4430

>  <Name> (1,358)
Hydroxychloroquine Sulfate

>  <Synonyms> (1,358)
N/A

>  <Target> (1,358)
Autophagy

>  <Form> (1,358)
Sulfate

>  <CAS> (1,358)
747-36-4

>  <URL> (1,358)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
SB225002.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,359)
2933

>  <Formula> (1,359)
C13H10BrN3O4

>  <MolWeight> (1,359)
352.1402

>  <Cat> (1,359)
S7651

>  <Name> (1,359)
SB225002

>  <Synonyms> (1,359)
N/A

>  <Target> (1,359)
CXCR

>  <Form> (1,359)
Free Base

>  <CAS> (1,359)
182498-32-4

>  <URL> (1,359)
http://www.selleckchem.com/products/sb225002.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/07282111202D

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Ledipasvir (GS5885)

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N/A

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HCV Protease

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Free Base

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1256388-51-8

>  <URL> (1,360)
http://www.selleckchem.com/products/ledipasvir-gs5885.html

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CRM1

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Free Base

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1392136-43-4

>  <URL> (1,361)
http://www.selleckchem.com/products/verdinexor-kpt-335.html

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GSK1324726A (I-BET726)

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N/A

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Epigenetic Reader Domain

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Free Base

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1300031-52-0

>  <URL> (1,362)
http://www.selleckchem.com/products/gsk1324726a-i-bet726.html

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M  END
>  <Mol_ID> (1,363)
2944

>  <Formula> (1,363)
C22H45N5O16S

>  <MolWeight> (1,363)
667.6816

>  <Cat> (1,363)
S4271

>  <Name> (1,363)
Isepamicin Sulphate

>  <Synonyms> (1,363)
Isepamicine (Isepamycin, sch21420) Sulphate

>  <Target> (1,363)
Antifection

>  <Form> (1,363)
Sulphate

>  <CAS> (1,363)
67814-76-0

>  <URL> (1,363)
http://www.selleckchem.com/products/isepamicin-sulphate.html

$$$$
PX-478 2HCl.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,364)
2948

>  <Formula> (1,364)
C13H20Cl4N2O3

>  <MolWeight> (1,364)
394.1215

>  <Cat> (1,364)
S7612

>  <Name> (1,364)
PX-478 2HCl

>  <Synonyms> (1,364)
N/A

>  <Target> (1,364)
HIF

>  <Form> (1,364)
Dihydrochlorid

>  <CAS> (1,364)
685898-44-6

>  <URL> (1,364)
http://www.selleckchem.com/products/px-478-2hcl.html

$$$$
YK-4-279.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,365)
2950

>  <Formula> (1,365)
C17H13Cl2NO4

>  <MolWeight> (1,365)
366.19542

>  <Cat> (1,365)
S7679

>  <Name> (1,365)
YK-4-279

>  <Synonyms> (1,365)
N/A

>  <Target> (1,365)
DNA/RNA Synthesis

>  <Form> (1,365)
Free Base

>  <CAS> (1,365)
1037184-44-3

>  <URL> (1,365)
http://www.selleckchem.com/products/yk-4-279.html

$$$$
Piperlongumine.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,366)
2954

>  <Formula> (1,366)
C17H19NO5

>  <MolWeight> (1,366)
317.33646

>  <Cat> (1,366)
S7551

>  <Name> (1,366)
Piperlongumine

>  <Synonyms> (1,366)
PPLGM

>  <Target> (1,366)
ROS,CRM

>  <Form> (1,366)
Free Base

>  <CAS> (1,366)
20069-09-4

>  <URL> (1,366)
http://www.selleckchem.com/products/piperlongumine.html

$$$$
AT13148.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,367)
2955

>  <Formula> (1,367)
C17H16ClN3O

>  <MolWeight> (1,367)
313.78144

>  <Cat> (1,367)
S7563

>  <Name> (1,367)
AT13148

>  <Synonyms> (1,367)
N/A

>  <Target> (1,367)
Akt

>  <Form> (1,367)
Free Base

>  <CAS> (1,367)
1056901-62-2

>  <URL> (1,367)
http://www.selleckchem.com/products/at13148.html

$$$$
BMH-21.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,368)
2958

>  <Formula> (1,368)
C21H20N4O2

>  <MolWeight> (1,368)
360.4091

>  <Cat> (1,368)
S7718

>  <Name> (1,368)
BMH-21

>  <Synonyms> (1,368)
N/A

>  <Target> (1,368)
DNA/RNA Synthesis

>  <Form> (1,368)
Free Base

>  <CAS> (1,368)
896705-16-1

>  <URL> (1,368)
http://www.selleckchem.com/products/bmh-21.html

$$$$
Poziotinib (HM781-36B, NOV120101).cdx
csChFnd80/07282111202D

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1092364-38-9

>  <URL> (1,369)
http://www.selleckchem.com/products/poziotinib-hm781-36b.html

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PI3K

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>  <CAS> (1,370)
955977-50-1

>  <URL> (1,370)
http://www.selleckchem.com/products/pi-3065.html

$$$$
BAF312 (Siponimod).cdx
csChFnd80/07282111202D

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1230487-00-9

>  <URL> (1,371)
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1082949-68-5

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AhR

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Free Base

>  <CAS> (1,380)
301326-22-7

>  <URL> (1,380)
http://www.selleckchem.com/products/ch-223191.html

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SB273005.cdx
csChFnd80/07282111202D

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C22H24F3N3O4

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S7540

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SB273005

>  <Synonyms> (1,381)
N/A

>  <Target> (1,381)
Integrin

>  <Form> (1,381)
Free Base

>  <CAS> (1,381)
205678-31-5

>  <URL> (1,381)
http://www.selleckchem.com/products/sb273005.html

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GSK1265744.cdx
csChFnd80/07282111202D

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C19H17F2N3O5

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405.3521864

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S7766

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Cabotegravir (GSK744, GSK1265744)

>  <Synonyms> (1,382)
N/A

>  <Target> (1,382)
Integrase

>  <Form> (1,382)
Free Base

>  <CAS> (1,382)
1051375-10-0

>  <URL> (1,382)
http://www.selleckchem.com/products/cabotegravir-gsk744-gsk1265744.html

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Erlotinib free Base.cdx
csChFnd80/07282111202D

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3008

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C22H23N3O4

>  <MolWeight> (1,383)
393.43572

>  <Cat> (1,383)
S7786

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Erlotinib

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CP358774, NSC 718781

>  <Target> (1,383)
EGFR

>  <Form> (1,383)
Free Base

>  <CAS> (1,383)
183321-74-6

>  <URL> (1,383)
http://www.selleckchem.com/products/erlotinib.html

$$$$
CL-387785.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,384)
3010

>  <Formula> (1,384)
C18H13BrN4O

>  <MolWeight> (1,384)
381.22602

>  <Cat> (1,384)
S7557

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CL-387785 (EKI-785)

>  <Synonyms> (1,384)
N/A

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EGFR

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850140-73-7

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http://www.selleckchem.com/products/afatinib-bibw2992-dimaleate.html

$$$$
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JNK

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Free Base

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22862-76-6

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ERK

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1435488-37-1

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Antifection

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Sulfate

>  <CAS> (1,391)
1405-41-0

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http://www.selleckchem.com/products/gentamicin-sulfate.html

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>  <Formula> (1,392)
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Pexmetinib (ARRY-614)

>  <Synonyms> (1,392)
N/A

>  <Target> (1,392)
p38 MAPK

>  <Form> (1,392)
Free Base

>  <CAS> (1,392)
945614-12-0

>  <URL> (1,392)
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Raf

>  <Form> (1,393)
Free Base

>  <CAS> (1,393)
1454682-72-4

>  <URL> (1,393)
http://www.selleckchem.com/products/ly3009120.html

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PLX3397.cdx
csChFnd80/07282111202D

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>  <Formula> (1,394)
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>  <Synonyms> (1,394)
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>  <Target> (1,394)
CSF-1R

>  <Form> (1,394)
Free Base

>  <CAS> (1,394)
1029044-16-3

>  <URL> (1,394)
http://www.selleckchem.com/products/pexidartinib-plx3397.html

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Cobimetinib (GDC-0973, RG7420)

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XL518

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MEK

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Free Base

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934660-93-2

>  <URL> (1,395)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
BVD-523.cdx
csChFnd80/07282111202D

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433.33098

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S7854

>  <Name> (1,396)
Ulixertinib (BVD-523, VRT752271)

>  <Synonyms> (1,396)
N/A

>  <Target> (1,396)
ERK

>  <Form> (1,396)
Free Base

>  <CAS> (1,396)
869886-67-9

>  <URL> (1,396)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
Tenofovir alafenamide.cdx
csChFnd80/07282111202D

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>  <Name> (1,397)
Tenofovir Alafenamide (GS-7340)

>  <Synonyms> (1,397)
N/A

>  <Target> (1,397)
Reverse Transcriptase

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Free Base

>  <CAS> (1,397)
379270-37-8

>  <URL> (1,397)
http://www.selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

$$$$
KC7F2.cdx
csChFnd80/07282111202D

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KC7F2

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HIF

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Free Base

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927822-86-4

>  <URL> (1,398)
http://www.selleckchem.com/products/kc7f2.html

$$$$
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csChFnd80/07282111202D

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DNA/RNA Synthesis

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Free Base

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259793-96-9

>  <URL> (1,399)
http://www.selleckchem.com/products/favipiravir-t-705.html

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>  <Mol_ID> (1,404)
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C21H18FN5O5S

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>  <Name> (1,404)
RO5126766 (CH5126766)

>  <Synonyms> (1,404)
N/A

>  <Target> (1,404)
Raf

>  <Form> (1,404)
Free Base

>  <CAS> (1,404)
946128-88-7

>  <URL> (1,404)
http://www.selleckchem.com/products/ro5126766-ch5126766.html

$$$$
ABC294640.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,405)
3075

>  <Formula> (1,405)
C23H25ClN2O

>  <MolWeight> (1,405)
380.9104

>  <Cat> (1,405)
S7174

>  <Name> (1,405)
ABC294640

>  <Synonyms> (1,405)
N/A

>  <Target> (1,405)
S1P Receptor

>  <Form> (1,405)
Free Base

>  <CAS> (1,405)
915385-81-8

>  <URL> (1,405)
http://www.selleckchem.com/products/abc294640.html

$$$$
Vorapaxar (SCH 530348).cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,406)
3083

>  <Formula> (1,406)
C29H33FN2O4

>  <MolWeight> (1,406)
492.5817232

>  <Cat> (1,406)
S8067

>  <Name> (1,406)
Vorapaxar (SCH 530348)

>  <Synonyms> (1,406)
SCH 530348, MK-5348

>  <Target> (1,406)
Protease-activated Receptor

>  <Form> (1,406)
Free Base

>  <CAS> (1,406)
618385-01-6

>  <URL> (1,406)
http://www.selleckchem.com/products/vorapaxar.html

$$$$
VTX-2337.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,407)
3087

>  <Formula> (1,407)
C28H34N4O2

>  <MolWeight> (1,407)
458.59516

>  <Cat> (1,407)
S7161

>  <Name> (1,407)
Motolimod (VTX-2337)

>  <Synonyms> (1,407)
N/A

>  <Target> (1,407)
TLR

>  <Form> (1,407)
Free Base

>  <CAS> (1,407)
926927-61-9

>  <URL> (1,407)
http://www.selleckchem.com/products/motolimod-vtx-2337.html

$$$$
SW033291-1.cdx
csChFnd80/07282111202D

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459147-39-8

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256376-24-6

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http://www.selleckchem.com/products/bay-41-2272.html

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csChFnd80/07282111202D

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23110-15-8

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>  <Formula> (1,412)
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S7709

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VX-11e

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VTX-11e, Vertex-11e

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ERK

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Free Base

>  <CAS> (1,412)
896720-20-0

>  <URL> (1,412)
http://www.selleckchem.com/products/vx-11e.html

$$$$
Resiquimod.cdx
csChFnd80/07282111202D

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>  <Formula> (1,413)
C17H22N4O2

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314.38218

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S8133

>  <Name> (1,413)
Resiquimod

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R-848

>  <Target> (1,413)
TLR

>  <Form> (1,413)
Free Base

>  <CAS> (1,413)
144875-48-9

>  <URL> (1,413)
http://www.selleckchem.com/products/resiquimod.html

$$$$
PS-1145.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,414)
3103

>  <Formula> (1,414)
C17H11ClN4O

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322.74844

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S7691

>  <Name> (1,414)
PS-1145

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N/A

>  <Target> (1,414)
I¦ÊB/IKK

>  <Form> (1,414)
Free base

>  <CAS> (1,414)
431898-65-6

>  <URL> (1,414)
http://www.selleckchem.com/products/ps-1145.html

$$$$
D-Luciferin.cdx
csChFnd80/07282111202D

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3105

>  <Formula> (1,415)
C11H8N2O3S2

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280.32282

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S7763

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D-Luciferin

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N/A

>  <Target> (1,415)
Others

>  <Form> (1,415)
Free Base

>  <CAS> (1,415)
2591-17-5

>  <URL> (1,415)
http://www.selleckchem.com/products/d-luciferin.html

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LJI308.cdx
csChFnd80/07282111202D

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>  <Formula> (1,416)
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>  <Name> (1,416)
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>  <Synonyms> (1,416)
N/A

>  <Target> (1,416)
S6 Kinase

>  <Form> (1,416)
Free Base

>  <CAS> (1,416)
1627709-94-7

>  <URL> (1,416)
http://www.selleckchem.com/products/lji308.html

$$$$
FG-2216.cdx
csChFnd80/07282111202D

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 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,417)
3107

>  <Formula> (1,417)
C12H9ClN2O4

>  <MolWeight> (1,417)
280.66386

>  <Cat> (1,417)
S7979

>  <Name> (1,417)
FG-2216

>  <Synonyms> (1,417)
N/A

>  <Target> (1,417)
HIF

>  <Form> (1,417)
Free Base

>  <CAS> (1,417)
223387-75-5

>  <URL> (1,417)
http://www.selleckchem.com/products/fg-2216.html

$$$$
Cucurbitacin B.cdx
csChFnd80/07282111202D

 43 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,418)
3116

>  <Formula> (1,418)
C32H46O8

>  <MolWeight> (1,418)
558.70284

>  <Cat> (1,418)
S8165

>  <Name> (1,418)
Cucurbitacin B

>  <Synonyms> (1,418)
N/A

>  <Target> (1,418)
Microtubule Associated

>  <Form> (1,418)
Free Base

>  <CAS> (1,418)
6199-67-3

>  <URL> (1,418)
http://www.selleckchem.com/products/cucurbitacin-b.html

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/07282111202D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,419)
3119

>  <Formula> (1,419)
C13H14N8O2

>  <MolWeight> (1,419)
314.30266

>  <Cat> (1,419)
S8138

>  <Name> (1,419)
Molidustat(BAY 85-3934)

>  <Synonyms> (1,419)
N/A

>  <Target> (1,419)
HIF

>  <Form> (1,419)
Free Base

>  <CAS> (1,419)
1154028-82-6

>  <URL> (1,419)
http://www.selleckchem.com/products/molidustat-(bay85-3934).html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,420)
3120

>  <Formula> (1,420)
C26H24N6O2

>  <MolWeight> (1,420)
452.50776

>  <Cat> (1,420)
S7936

>  <Name> (1,420)
KD025 (SLx-2119)

>  <Synonyms> (1,420)
N/A

>  <Target> (1,420)
ROCK

>  <Form> (1,420)
Free Base

>  <CAS> (1,420)
911417-87-3

>  <URL> (1,420)
http://www.selleckchem.com/products/kd025-(slx-2119).html

$$$$
Q-VD-OPh.cdx
csChFnd80/07282111202D

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   10.9288    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3537    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.3951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    5.6024    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
  9 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
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 19 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  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
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,421)
3125

>  <Formula> (1,421)
C26H25F2N3O6

>  <MolWeight> (1,421)
513.4900064

>  <Cat> (1,421)
S7311

>  <Name> (1,421)
Q-VD-Oph

>  <Synonyms> (1,421)
N/A

>  <Target> (1,421)
Caspase

>  <Form> (1,421)
Free Base

>  <CAS> (1,421)
1135695-98-5

>  <URL> (1,421)
http://www.selleckchem.com/products/q-vd-oph.html

$$$$

csChFnd80/07282111202D

 59 64  0  0  0  0  0  0  0  0999 V2000
   12.4873   13.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6998   12.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6998   11.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4873   10.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2749   11.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0625   10.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8500   11.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0625   13.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2749   12.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2748    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6375    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6375    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8499    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4872    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6997    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0623    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0623    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3623    6.8124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1499    7.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6375    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3 11  1  0  0  0  0
  4 14  2  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
 16 18  1  1  0  0  0
 15  1  1  1  0  0  0
  7 19  1  0  0  0  0
  9 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
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 21 23  1  0  0  0  0
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 27 28  1  1  0  0  0
  8 25  1  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  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
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 36 41  2  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 34 42  1  0  0  0  0
 35 45  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  1  0  0  0
 46 32  1  1  0  0  0
 38 50  1  0  0  0  0
 40 51  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 57  1  0  0  0  0
 57 58  1  0  0  0  0
 52 54  1  0  0  0  0
 54 58  1  0  0  0  0
 58 59  1  1  0  0  0
 39 56  1  0  0  0  0
M  END
>  <Mol_ID> (1,422)
3127

>  <Formula> (1,422)
C38H42Cl2F4N6O9

>  <MolWeight> (1,422)
873.6744928

>  <Cat> (1,422)
S2152

>  <Name> (1,422)
Sitafloxacin hydrate

>  <Synonyms> (1,422)
DU 6859A, DU 6859, DU-6859, LS-184401

>  <Target> (1,422)
Antifection

>  <Form> (1,422)
1.5 hydrate

>  <CAS> (1,422)
163253-35-8, 163253-37-0 (H2O), 127254-12-0 (free ba

>  <URL> (1,422)
http://www.selleckchem.com/products/Sitafloxacin(DU-6859A).html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/07282111202D

 28 30  0  0  0  0  0  0  0  0999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,423)
3128

>  <Formula> (1,423)
C19H27N3O6

>  <MolWeight> (1,423)
393.43418

>  <Cat> (1,423)
S8171

>  <Name> (1,423)
Daprodustat (GSK1278863)

>  <Synonyms> (1,423)
N/A

>  <Target> (1,423)
HIF

>  <Form> (1,423)
Free Base

>  <CAS> (1,423)
960539-70-2

>  <URL> (1,423)
http://www.selleckchem.com/products/daprodustat.html

$$$$
Chaetocin.cdx
csChFnd80/07282111202D

 48 57  0  0  0  0  0  0  0  0999 V2000
    9.5827    2.8281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1501    6.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3795    1.6770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2373    2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7384    2.0988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2085    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0428    3.1488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    7.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662    4.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391    5.8837    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1111    2.0555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7864    1.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1344    3.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7685    2.2844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838    7.0622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8227    9.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672    5.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    3.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895    6.7669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4917    4.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    7.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2630    0.4128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4567    8.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6863    6.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9172    6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9172    8.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6863    8.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3062    1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5286    2.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9954    5.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8803    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  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 38  1  6  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 39  1  6  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  1  0  0  0
 14 23  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  1  0  0  0
 18 26  1  0  0  0  0
 19 27  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  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  2  0  0  0  0
 25 34  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 28 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  1  1  0  0  0
 32 37  1  0  0  0  0
 36 40  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 16  1  0  0  0  0
 26 45  1  0  0  0  0
 45 46  1  0  0  0  0
 21 47  2  0  0  0  0
 18 48  2  0  0  0  0
M  END
>  <Mol_ID> (1,424)
3131

>  <Formula> (1,424)
C30H28N6O6S4

>  <MolWeight> (1,424)
696.83992

>  <Cat> (1,424)
S8068

>  <Name> (1,424)
Chaetocin

>  <Synonyms> (1,424)
N/A

>  <Target> (1,424)
Histone Methyltransferase

>  <Form> (1,424)
Free Base

>  <CAS> (1,424)
28097-03-2

>  <URL> (1,424)
http://www.selleckchem.com/products/chaetocin.html

$$$$
BEC Hydrochloride.cdx
csChFnd80/07282111202D

 13 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.2819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9819    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2819    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9819    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.1819    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344    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
  2  4  1  0  0  0  0
  1  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,425)
3133

>  <Formula> (1,425)
C5H13BClNO4S

>  <MolWeight> (1,425)
229.49002

>  <Cat> (1,425)
S7929

>  <Name> (1,425)
BEC Hydrochloride

>  <Synonyms> (1,425)
N/A

>  <Target> (1,425)
Others

>  <Form> (1,425)
hydrochloride salt

>  <CAS> (1,425)
222638-67-7

>  <URL> (1,425)
http://www.selleckchem.com/products/bec-hydrochloride.html

$$$$
PD-1PD-L1 inhibitor 1.cdx
csChFnd80/07282111202D

 35 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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
   14.5492    4.2000    0.0000 N   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
   13.3368    0.7000    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
   15.7617    2.1000    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
   16.9741    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  1  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    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    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 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 25  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,426)
3135

>  <Formula> (1,426)
C29H33NO5

>  <MolWeight> (1,426)
475.57602

>  <Cat> (1,426)
S7911

>  <Name> (1,426)
PD-1/PD-L1 inhibitor 1

>  <Synonyms> (1,426)
N/A

>  <Target> (1,426)
PD-1/PD-L1

>  <Form> (1,426)
Free Base

>  <CAS> (1,426)
1675201-83-8

>  <URL> (1,426)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-1.html

$$$$
LJH685.cdx
csChFnd80/07282111202D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    7.2662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3903    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5854    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  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  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  8  1  0  0  0  0
 12 19  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,427)
3136

>  <Formula> (1,427)
C22H21F2N3O

>  <MolWeight> (1,427)
381.4184464

>  <Cat> (1,427)
S7870

>  <Name> (1,427)
LJH685

>  <Synonyms> (1,427)
N/A

>  <Target> (1,427)
S6 Kinase

>  <Form> (1,427)
Free Base

>  <CAS> (1,427)
1627710-50-2

>  <URL> (1,427)
http://www.selleckchem.com/products/ljh685.html

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/07282111202D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    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
   13.4558    2.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,428)
3138

>  <Formula> (1,428)
C19H19ClN4O3

>  <MolWeight> (1,428)
386.83216

>  <Cat> (1,428)
S8178

>  <Name> (1,428)
Wnt agonist 1

>  <Synonyms> (1,428)
N/A

>  <Target> (1,428)
Wnt/beta-catenin

>  <Form> (1,428)
Hydrochloride

>  <CAS> (1,428)
853220-52-7(free-base)

>  <URL> (1,428)
http://www.selleckchem.com/products/wnt-agonist-1.html

$$$$
MCC950.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,429)
3139

>  <Formula> (1,429)
C20H23N2NaO5S

>  <MolWeight> (1,429)
426.46179

>  <Cat> (1,429)
S7809

>  <Name> (1,429)
MCC950(CP-456773)

>  <Synonyms> (1,429)
CP-456773

>  <Target> (1,429)
Others

>  <Form> (1,429)
Free Base

>  <CAS> (1,429)
256373-96-3

>  <URL> (1,429)
http://www.selleckchem.com/products/mcc950-sodium-salt.html

$$$$
Oclacitinib maleate.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,430)
3148

>  <Formula> (1,430)
C19H27N5O6S

>  <MolWeight> (1,430)
453.51258

>  <Cat> (1,430)
S8195

>  <Name> (1,430)
Oclacitinib maleate

>  <Synonyms> (1,430)
PF-03394197

>  <Target> (1,430)
JAK

>  <Form> (1,430)
Free Base

>  <CAS> (1,430)
1640292-55-2

>  <URL> (1,430)
http://www.selleckchem.com/products/oclacitinib-maleate.html

$$$$
MLN2480.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,431)
3150

>  <Formula> (1,431)
C17H12Cl2F3N7O2S

>  <MolWeight> (1,431)
506.2890896

>  <Cat> (1,431)
S7121

>  <Name> (1,431)
MLN2480

>  <Synonyms> (1,431)
BIIB-024

>  <Target> (1,431)
Raf

>  <Form> (1,431)
Free Base

>  <CAS> (1,431)
1096708-71-2

>  <URL> (1,431)
http://www.selleckchem.com/products/mln2480.html

$$$$
AS1842856.cdx
csChFnd80/07282111202D

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Ponesimod (ACT-128800)

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ACT-128800

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S1P Receptor

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Free Base

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854107-55-4

>  <URL> (1,437)
http://www.selleckchem.com/products/ponesimod-act-128800.html

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ETC-1002.cdx
csChFnd80/07282111202D

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3171

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C19H36O5

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ETC-1002

>  <Synonyms> (1,438)
Bempedoic acid|ESP-55016

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AMPK

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Free Base

>  <CAS> (1,438)
738606-46-7

>  <URL> (1,438)
http://www.selleckchem.com/products/etc-1002.html

$$$$
Pluripotin (SC1).cdx
csChFnd80/07282111202D

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Pluripotin (SC1)

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N/A

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ERK

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Free Base

>  <CAS> (1,439)
839707-37-8

>  <URL> (1,439)
http://www.selleckchem.com/products/pluripotin-sc1.html

$$$$
PLX7904.cdx
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Raf

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>  <CAS> (1,440)
1393465-84-3

>  <URL> (1,440)
http://www.selleckchem.com/products/plx7904.html

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C-DIM12

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Immunology & Inflammation

>  <Form> (1,441)
Free Base

>  <CAS> (1,441)
178946-89-9

>  <URL> (1,441)
http://www.selleckchem.com/products/c-dim12.html

$$$$
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csChFnd80/07282111202D

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>  <Mol_ID> (1,442)
3180

>  <Formula> (1,442)
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>  <MolWeight> (1,442)
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>  <Cat> (1,442)
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>  <Name> (1,442)
Dihydrostreptomycin sulfate

>  <Synonyms> (1,442)
N/A

>  <Target> (1,442)
Antifection

>  <Form> (1,442)
1.5Sulfate

>  <CAS> (1,442)
5490-27-7

>  <URL> (1,442)
http://www.selleckchem.com/products/dihydrostreptomycin-sulfate.html

$$$$
MRT68921.cdx
csChFnd80/07282111202D

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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
A   35
xHCl
M  END
>  <Mol_ID> (1,443)
3182

>  <Formula> (1,443)
C26H36N6O2R

>  <MolWeight> (1,443)
464.60304

>  <Cat> (1,443)
S7948

>  <Name> (1,443)
MRT67307 HCl

>  <Synonyms> (1,443)
N/A

>  <Target> (1,443)
I¦ÊB/IKK

>  <Form> (1,443)
hydrochloride

>  <CAS> (1,443)
1190378-57-4 (free-base)

>  <URL> (1,443)
http://www.selleckchem.com/products/mrt67307.html

$$$$
SBI-0640756.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,444)
3184

>  <Formula> (1,444)
C23H14ClFN2O2

>  <MolWeight> (1,444)
404.8208632

>  <Cat> (1,444)
S8181

>  <Name> (1,444)
SBI-0640756

>  <Synonyms> (1,444)
N/A

>  <Target> (1,444)
Others

>  <Form> (1,444)
Free Base

>  <CAS> (1,444)
N/A

>  <URL> (1,444)
http://www.selleckchem.com/products/sbi-0640756.html

$$$$
DEET.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,445)
3185

>  <Formula> (1,445)
C12H17NO

>  <MolWeight> (1,445)
191.26948

>  <Cat> (1,445)
S4521

>  <Name> (1,445)
DEET

>  <Synonyms> (1,445)
N,N-Diethyl-meta-toluamide, diethyltoluamide

>  <Target> (1,445)
Antifection

>  <Form> (1,445)
Free Base

>  <CAS> (1,445)
134-62-3

>  <URL> (1,445)
http://www.selleckchem.com/products/deet.html

$$$$
BI-78D3.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,446)
3186

>  <Formula> (1,446)
C13H9N5O5S2

>  <MolWeight> (1,446)
379.37106

>  <Cat> (1,446)
S8201

>  <Name> (1,446)
BI-78D3

>  <Synonyms> (1,446)
N/A

>  <Target> (1,446)
JNK

>  <Form> (1,446)
Free Base

>  <CAS> (1,446)
883065-90-5

>  <URL> (1,446)
http://www.selleckchem.com/products/bi-78d3.html

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,447)
3188

>  <Formula> (1,447)
C20H22N2O7S

>  <MolWeight> (1,447)
434.46288

>  <Cat> (1,447)
S8136

>  <Name> (1,447)
Sivelestat (ONO-5046)

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127373-66-4

>  <URL> (1,447)
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1144035-53-9

>  <URL> (1,448)
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TNF-alpha

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1622849-58-4

>  <URL> (1,449)
http://www.selleckchem.com/products/gsk481.html

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    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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
    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
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,451)
3202

>  <Formula> (1,451)
C9H14O6

>  <MolWeight> (1,451)
218.20386

>  <Cat> (1,451)
S4581

>  <Name> (1,451)
Triacetin

>  <Synonyms> (1,451)
	Glycerol triacetate, Glyceryl triacetate, Glycerin triacetate, 1,2,3-Triacetoxypropane

>  <Target> (1,451)
Others

>  <Form> (1,451)
Free Base

>  <CAS> (1,451)
102-76-1

>  <URL> (1,451)
http://www.selleckchem.com/products/triacetin.html

$$$$
GSK2292767.cdx
csChFnd80/07282111202D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0459    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2779    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8571    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0342    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6229    7.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1903    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7903    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577    7.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    9.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8492   11.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   11.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9492   12.3268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2492   13.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8492   13.5392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1492   12.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3492   12.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492   14.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859    5.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    6.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    0.6976    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
  2  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 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 16 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 16  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 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
 27 31  1  1  0  0  0
 29 32  1  1  0  0  0
  8 33  1  0  0  0  0
  8 34  2  0  0  0  0
  8 35  2  0  0  0  0
  9 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,452)
3203

>  <Formula> (1,452)
C24H28N6O5S

>  <MolWeight> (1,452)
512.58132

>  <Cat> (1,452)
S7938

>  <Name> (1,452)
GSK2292767

>  <Synonyms> (1,452)
N/A

>  <Target> (1,452)
PI3K

>  <Form> (1,452)
Free Base

>  <CAS> (1,452)
1254036-66-2

>  <URL> (1,452)
http://www.selleckchem.com/products/gsk2292767.html

$$$$
S4600 Benzyl alcohol.cdx
csChFnd80/07282111202D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    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  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,453)
3207

>  <Formula> (1,453)
C7H8O

>  <MolWeight> (1,453)
108.13782

>  <Cat> (1,453)
S4600

>  <Name> (1,453)
Benzyl alcohol

>  <Synonyms> (1,453)
Phenylmethanol, Benzenemethanol, Phenylcarbinol, Benzoyl alcohol

>  <Target> (1,453)
Others

>  <Form> (1,453)
Free Base

>  <CAS> (1,453)
100-51-6

>  <URL> (1,453)
http://www.selleckchem.com/products/benzyl-alcohol.html

$$$$
S4599 Benzyl benzoate.cdx
csChFnd80/07282111202D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4870    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  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,454)
3208

>  <Formula> (1,454)
C14H12O2

>  <MolWeight> (1,454)
212.24388

>  <Cat> (1,454)
S4599

>  <Name> (1,454)
Benzyl benzoate

>  <Synonyms> (1,454)
Ascabiol, Novoscabin, Scabitox, Benzoic acid benzyl ester

>  <Target> (1,454)
Others

>  <Form> (1,454)
Free Base

>  <CAS> (1,454)
120-51-4

>  <URL> (1,454)
http://www.selleckchem.com/products/benzyl-benzoate.html

$$$$
Sisomicin sulfate.cdx
csChFnd80/07282111202D

 87 86  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   10.0884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373   10.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.3884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622   10.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622   11.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.2884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.3884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    7.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    9.3884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119   10.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119   11.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    7.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4832    9.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4832    8.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6956    7.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9080    8.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9080    9.6141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6956   10.3141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1205   10.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6956   11.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6956    6.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9080    5.4141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3329    9.6141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3329    8.2141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5454    7.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7578    8.2141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.7578    9.6141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5454   10.3141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5454   11.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1205    7.5141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9702    7.5141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9702   10.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1827    9.6141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.1827    8.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3951    7.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6075    8.2141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.6075    9.6141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3951   10.3141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3951   11.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6075    6.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0075    8.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8200   10.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0324    9.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9550    1.5572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9550    0.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9550    2.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5599    1.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3502    1.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4196    1.4681    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4196    0.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4196    2.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0245    1.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,455)
3210

>  <Formula> (1,455)
C38H84N10O34S5

>  <MolWeight> (1,455)
1385.44516

>  <Cat> (1,455)
S4540

>  <Name> (1,455)
Sisomicin sulfate

>  <Synonyms> (1,455)
N/A

>  <Target> (1,455)
Antifection

>  <Form> (1,455)
2.5Sulfate

>  <CAS> (1,455)
53179-09-2

>  <URL> (1,455)
http://www.selleckchem.com/products/sisomicin-sulfate.html

$$$$
NQDI-1.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,456)
3211

>  <Formula> (1,456)
C19H13NO4

>  <MolWeight> (1,456)
319.31082

>  <Cat> (1,456)
S8289

>  <Name> (1,456)
NQDI-1

>  <Synonyms> (1,456)
N/A

>  <Target> (1,456)
Caspase

>  <Form> (1,456)
Free Base

>  <CAS> (1,456)
175026-96-7

>  <URL> (1,456)
http://www.selleckchem.com/products/nqdi-1.html

$$$$
S4592 SBE-¦Â-CD.cdx
csChFnd80/07282111202D

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n
M  END
>  <Mol_ID> (1,457)
3212

>  <Formula> (1,457)
C50H82Na2O41RS2

>  <MolWeight> (1,457)
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S4592

>  <Name> (1,457)
Captisol (SBE-¦Â-CD)

>  <Synonyms> (1,457)
Sulfobutylether-¦Â-Cyclodextrin

>  <Target> (1,457)
Others

>  <Form> (1,457)
Free Base

>  <CAS> (1,457)
182410-00-0

>  <URL> (1,457)
http://www.selleckchem.com/products/sbe-b-cd.html

$$$$
Tubercidin.cdx
csChFnd80/07282111202D

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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,458)
3213

>  <Formula> (1,458)
C11H14N4O4

>  <MolWeight> (1,458)
266.25326

>  <Cat> (1,458)
S8095

>  <Name> (1,458)
Tubercidin

>  <Synonyms> (1,458)
7-deaza-adenosine

>  <Target> (1,458)
DNA/RNA Synthesis

>  <Form> (1,458)
Free Base

>  <CAS> (1,458)
69-33-0

>  <URL> (1,458)
http://www.selleckchem.com/products/tubercidin.html

$$$$
MK-886 (L-663,536).cdx
csChFnd80/07282111202D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,459)
3218

>  <Formula> (1,459)
C27H34ClNO2S

>  <MolWeight> (1,459)
472.08236

>  <Cat> (1,459)
S8236

>  <Name> (1,459)
MK-886 (L-663,536)

>  <Synonyms> (1,459)
L-663536

>  <Target> (1,459)
Lipoxygenase

>  <Form> (1,459)
Free Base

>  <CAS> (1,459)
118414-82-7

>  <URL> (1,459)
http://www.selleckchem.com/products/mk-886-l-663-536.html

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/07282111202D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,460)
3219

>  <Formula> (1,460)
C26H26N6O2S

>  <MolWeight> (1,460)
486.58864

>  <Cat> (1,460)
S8294

>  <Name> (1,460)
Olmutinib (HM61713, BI 1482694)

>  <Synonyms> (1,460)
BI 1482694, HM61713, HM71224

>  <Target> (1,460)
EGFR

>  <Form> (1,460)
Free Base

>  <CAS> (1,460)
1353550-13-6

>  <URL> (1,460)
http://www.selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

$$$$
S4606 Glutathione.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,461)
3221

>  <Formula> (1,461)
C10H17N3O6S

>  <MolWeight> (1,461)
307.32348

>  <Cat> (1,461)
S4606

>  <Name> (1,461)
Glutathione

>  <Synonyms> (1,461)
Isethion, Glutathion, Tathion

>  <Target> (1,461)
Others

>  <Form> (1,461)
Free Base

>  <CAS> (1,461)
70-18-8

>  <URL> (1,461)
http://www.selleckchem.com/products/glutathione.html

$$$$
S4695 D panthenol.cdx
csChFnd80/07282111202D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
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  3  8  1  0  0  0  0
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  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,462)
3230

>  <Formula> (1,462)
C9H19NO4

>  <MolWeight> (1,462)
205.25146

>  <Cat> (1,462)
S4695

>  <Name> (1,462)
D panthenol

>  <Synonyms> (1,462)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (1,462)
Vitamin

>  <Form> (1,462)
Free Base

>  <CAS> (1,462)
81-13-0

>  <URL> (1,462)
http://www.selleckchem.com/products/d-panthenol.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/07282111202D

 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
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    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
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   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
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   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
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  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,463)
3232

>  <Formula> (1,463)
C29H50O2

>  <MolWeight> (1,463)
430.7061

>  <Cat> (1,463)
S4686

>  <Name> (1,463)
Vitamin E

>  <Synonyms> (1,463)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (1,463)
COX,VEGFR

>  <Form> (1,463)
Free Base

>  <CAS> (1,463)
21590

>  <URL> (1,463)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
S4671 Cefradine.cdx
csChFnd80/07282111202D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.7806    2.8086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7806    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4050    2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9888    4.9012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    1.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2213    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    5.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2218    4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4338    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1959    0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    4.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    5.8262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7004    3.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4352    7.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3463    4.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  6  0  0  0
  3  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,464)
3233

>  <Formula> (1,464)
C16H19N3O4S

>  <MolWeight> (1,464)
349.40476

>  <Cat> (1,464)
S4671

>  <Name> (1,464)
Cefradine

>  <Synonyms> (1,464)
Cephradine, Sefril, Anspor, Cephradin, Velosef

>  <Target> (1,464)
Antifection

>  <Form> (1,464)
Free Base

>  <CAS> (1,464)
38821-53-3

>  <URL> (1,464)
http://www.selleckchem.com/products/cefradine.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/07282111202D

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    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    4.9000    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
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,465)
3235

>  <Formula> (1,465)
C26H27F4N3O7

>  <MolWeight> (1,465)
569.5020928

>  <Cat> (1,465)
S7775

>  <Name> (1,465)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (1,465)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (1,465)
Caspase

>  <Form> (1,465)
Free Base

>  <CAS> (1,465)
254750-02-2

>  <URL> (1,465)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
Kanamycin sulfate.cdx
csChFnd80/07282111202D

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    5.9451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    5.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,466)
3236

>  <Formula> (1,466)
C18H38N4O15S

>  <MolWeight> (1,466)
582.57712

>  <Cat> (1,466)
S2315

>  <Name> (1,466)
Kanamycin sulfate

>  <Synonyms> (1,466)
Kanamycin monosulfate

>  <Target> (1,466)
Antifection

>  <Form> (1,466)
sulfate

>  <CAS> (1,466)
25389-94-0

>  <URL> (1,466)
http://www.selleckchem.com/products/Kanamycin-sulfate(Kantrex).html

$$$$
Polymyxin B sulphate.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,467)
3239

>  <Formula> (1,467)
C56H100N16O17S

>  <MolWeight> (1,467)
1301.5552

>  <Cat> (1,467)
S1395

>  <Name> (1,467)
Polymyxin B sulphate

>  <Synonyms> (1,467)
Aerosporin, PMB, Poly-RX

>  <Target> (1,467)
Antifection

>  <Form> (1,467)
sulfate

>  <CAS> (1,467)
1405-20-5, 4135-11-9 (free base)

>  <URL> (1,467)
http://www.selleckchem.com/products/Polymyxin-B-sulphate.html

$$$$
MLR-1023.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,468)
3241

>  <Formula> (1,468)
C11H10N2O2

>  <MolWeight> (1,468)
202.2093

>  <Cat> (1,468)
S8321

>  <Name> (1,468)
MLR-1023

>  <Synonyms> (1,468)
Tolimidone, CP-26154

>  <Target> (1,468)
Others

>  <Form> (1,468)
Free Base

>  <CAS> (1,468)
41964-07-2

>  <URL> (1,468)
http://www.selleckchem.com/products/mlr-1023.html

$$$$
Selonsertib (GS-4997).cdx
csChFnd80/07282111202D

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>  <MolWeight> (1,469)
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>  <Cat> (1,469)
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>  <Name> (1,469)
Selonsertib (GS-4997)

>  <Synonyms> (1,469)
N/A

>  <Target> (1,469)
Caspase

>  <Form> (1,469)
Free Base

>  <CAS> (1,469)
1448428-04-3

>  <URL> (1,469)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

$$$$
S4706 Eugenol.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,470)
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>  <Formula> (1,470)
C10H12O2

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>  <Cat> (1,470)
S4706

>  <Name> (1,470)
Eugenol

>  <Synonyms> (1,470)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (1,470)
Others

>  <Form> (1,470)
Free Base

>  <CAS> (1,470)
97-53-0

>  <URL> (1,470)
http://www.selleckchem.com/products/eugenol.html

$$$$
Epoxomicin.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,471)
3249

>  <Formula> (1,471)
C28H50N4O7

>  <MolWeight> (1,471)
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>  <Cat> (1,471)
S7038

>  <Name> (1,471)
Epoxomicin (BU-4061T)

>  <Synonyms> (1,471)
N/A

>  <Target> (1,471)
Proteasome

>  <Form> (1,471)
Free Base

>  <CAS> (1,471)
134381-21-8

>  <URL> (1,471)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,472)
3257

>  <Formula> (1,472)
C19H11N3Na2O7S2

>  <MolWeight> (1,472)
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>  <Cat> (1,472)
S8182

>  <Name> (1,472)
NSC87877

>  <Synonyms> (1,472)
N/A

>  <Target> (1,472)
Others

>  <Form> (1,472)
sodium salt

>  <CAS> (1,472)
56932-43-5

>  <URL> (1,472)
http://www.selleckchem.com/products/nsc87877.html

$$$$
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M  END
>  <Mol_ID> (1,473)
3259

>  <Formula> (1,473)
C28H28ClN3O3

>  <MolWeight> (1,473)
489.99322

>  <Cat> (1,473)
S7959

>  <Name> (1,473)
SIS3 HCl

>  <Synonyms> (1,473)
N/A

>  <Target> (1,473)
TGF-beta/Smad

>  <Form> (1,473)
hydrochloride

>  <CAS> (1,473)
521984-48-5

>  <URL> (1,473)
http://www.selleckchem.com/products/sis3.html

$$$$
S4704 D-(+)-Cellobiose.cdx
csChFnd80/07282111202D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  CFW   2 BOND_GSTEREO 5
M  CFW  13 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,474)
3262

>  <Formula> (1,474)
C12H22O11

>  <MolWeight> (1,474)
342.29648

>  <Cat> (1,474)
S4704

>  <Name> (1,474)
D-(+)-Cellobiose

>  <Synonyms> (1,474)
Cellobiose|Cellose|Beta-Cellobiose|D-Cellobiose

>  <Target> (1,474)
Others

>  <Form> (1,474)
Free Base

>  <CAS> (1,474)
528-50-7

>  <URL> (1,474)
http://www.selleckchem.com/products/d-cellobiose.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,475)
3264

>  <Formula> (1,475)
C8H12O4

>  <MolWeight> (1,475)
172.17848

>  <Cat> (1,475)
S4712

>  <Name> (1,475)
Diethylmaleate

>  <Target> (1,475)
Others

>  <Form> (1,475)
Free Base

>  <CAS> (1,475)
141-05-9

>  <URL> (1,475)
http://www.selleckchem.com/products/diethylmaleate.html

$$$$
EAI045.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,476)
3266

>  <Formula> (1,476)
C19H14FN3O3S

>  <MolWeight> (1,476)
383.3961632

>  <Cat> (1,476)
S8242

>  <Name> (1,476)
EAI045

>  <Synonyms> (1,476)
N/A

>  <Target> (1,476)
EGFR

>  <Form> (1,476)
Free Base

>  <CAS> (1,476)
1942114-09-1

>  <URL> (1,476)
http://www.selleckchem.com/products/eai045.html

$$$$
ATI-2341.cdx
csChFnd80/07282111202D

158159  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,477)
3267

>  <Formula> (1,477)
C104H178N26O25S2

>  <MolWeight> (1,477)
2256.81532

>  <Cat> (1,477)
S8309

>  <Name> (1,477)
ATI-2341

>  <Synonyms> (1,477)
N/A

>  <Target> (1,477)
CXCR

>  <Form> (1,477)
Free Base

>  <CAS> (1,477)
1337878-62-2

>  <URL> (1,477)
http://www.selleckchem.com/products/ati-2341.html

$$$$
Shikonin.cdx
csChFnd80/07282111202D

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517-89-5

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csChFnd80/07282111202D

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1228585-88-3

>  <URL> (1,479)
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csChFnd80/07282111202D

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Free Base

>  <CAS> (1,480)
1360614-48-7

>  <URL> (1,480)
http://www.selleckchem.com/products/necrosulfonamide.html

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Syk

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dihydrochloride

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648903-57-5

>  <URL> (1,481)
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NSC228155.cdx
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113104-25-9

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M  END
>  <Mol_ID> (1,483)
3282

>  <Formula> (1,483)
C21H30Cl2N2O3

>  <MolWeight> (1,483)
429.3805

>  <Cat> (1,483)
S8324

>  <Name> (1,483)
ZK756326 2HCl

>  <Synonyms> (1,483)
N/A

>  <Target> (1,483)
CXCR

>  <Form> (1,483)
Dihydrochloride

>  <CAS> (1,483)
874911-96-3

>  <URL> (1,483)
http://www.selleckchem.com/products/zk756326.html

$$$$
BMS-911543.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,484)
3283

>  <Formula> (1,484)
C23H28N8O

>  <MolWeight> (1,484)
432.52142

>  <Cat> (1,484)
S7144

>  <Name> (1,484)
BMS-911543

>  <Synonyms> (1,484)
N/A

>  <Target> (1,484)
JAK

>  <Form> (1,484)
Free Base

>  <CAS> (1,484)
1271022-90-2

>  <URL> (1,484)
http://www.selleckchem.com/products/bms-911543.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,485)
3286

>  <Formula> (1,485)
C4H9NO2

>  <MolWeight> (1,485)
103.11976

>  <Cat> (1,485)
S4700

>  <Name> (1,485)
4-Aminobutyric acid

>  <Synonyms> (1,485)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (1,485)
GABA Receptor

>  <Form> (1,485)
Free Base

>  <CAS> (1,485)
20791

>  <URL> (1,485)
http://www.selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,486)
3290

>  <Formula> (1,486)
C26H40O5

>  <MolWeight> (1,486)
432.5928

>  <Cat> (1,486)
S4709

>  <Name> (1,486)
Latanoprost

>  <Synonyms> (1,486)
Xalatan, PhXA41, PHXA-41

>  <Target> (1,486)
GPR

>  <Form> (1,486)
Free Base

>  <CAS> (1,486)
130209-82-4

>  <URL> (1,486)
http://www.selleckchem.com/products/latanoprost.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,487)
3291

>  <Formula> (1,487)
C15H14O6

>  <MolWeight> (1,487)
290.26806

>  <Cat> (1,487)
S3974

>  <Name> (1,487)
(+)-Catechin hydrate

>  <Synonyms> (1,487)
N/A

>  <Target> (1,487)
Others

>  <Form> (1,487)
hydrate 

>  <CAS> (1,487)
225937-10-0

>  <URL> (1,487)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
BAW2881 (NVP-BAW2881).cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,488)
3293

>  <Formula> (1,488)
C22H15F3N4O2

>  <MolWeight> (1,488)
424.3753096

>  <Cat> (1,488)
S8189

>  <Name> (1,488)
BAW2881 (NVP-BAW2881)

>  <Synonyms> (1,488)
N/A

>  <Target> (1,488)
VEGFR

>  <Form> (1,488)
Free Base

>  <CAS> (1,488)
861875-60-7

>  <URL> (1,488)
http://www.selleckchem.com/products/baw2881-nvp-baw2881.html

$$$$
Leukadherin-1.cdx
csChFnd80/07282111202D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,489)
3294

>  <Formula> (1,489)
C22H15NO4S2

>  <MolWeight> (1,489)
421.4888

>  <Cat> (1,489)
S8306

>  <Name> (1,489)
Leukadherin-1

>  <Synonyms> (1,489)
N/A

>  <Target> (1,489)
Integrin

>  <Form> (1,489)
Free Base

>  <CAS> (1,489)
344897-95-6

>  <URL> (1,489)
http://www.selleckchem.com/products/leukadherin-1.html

$$$$
Pamapimod.cdx
csChFnd80/07282111202D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,490)
3297

>  <Formula> (1,490)
C19H20F2N4O4

>  <MolWeight> (1,490)
406.3833064

>  <Cat> (1,490)
S8125

>  <Name> (1,490)
Pamapimod (R-1503, Ro4402257)

>  <Synonyms> (1,490)
N/A

>  <Target> (1,490)
p38 MAPK

>  <Form> (1,490)
Free Base

>  <CAS> (1,490)
449811-01-2

>  <URL> (1,490)
http://www.selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
Alantolactone.cdx
csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,491)
3298

>  <Formula> (1,491)
C15H20O2

>  <MolWeight> (1,491)
232.3181

>  <Cat> (1,491)
S8318

>  <Name> (1,491)
Alantolactone

>  <Synonyms> (1,491)
helenin, helenine, Eupatal

>  <Target> (1,491)
Others

>  <Form> (1,491)
Free Base

>  <CAS> (1,491)
546-43-0

>  <URL> (1,491)
http://www.selleckchem.com/products/alantolactone.html

$$$$
AS101.cdx
csChFnd80/07282111202D

  9  8  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,492)
3301

>  <Formula> (1,492)
C2H8Cl3NO2Te

>  <MolWeight> (1,492)
312.04942

>  <Cat> (1,492)
S8301

>  <Name> (1,492)
AS101

>  <Synonyms> (1,492)
N/A

>  <Target> (1,492)
Others

>  <Form> (1,492)
Coordination Co

>  <CAS> (1,492)
106566-58-9

>  <URL> (1,492)
http://www.selleckchem.com/products/as101.html

$$$$
BFH772.cdx
csChFnd80/07282111202D

 32 35  0  0  0  0  0  0  0  0999 V2000
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173897-44-4

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Sirtuin

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Free Base

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1001908-89-9

>  <URL> (1,505)
http://www.selleckchem.com/products/srt2183.html

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UNC0638.cdx
csChFnd80/07282111202D

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UNC0638

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>  <Target> (1,506)
Histone Methyltransferase

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Free Base

>  <CAS> (1,506)
1255580-76-7

>  <URL> (1,506)
http://www.selleckchem.com/products/unc0638.html

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GSK2269557.cdx
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C26H28N6O

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440.54012

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GSK2269557

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Nemiralisib

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PI3K

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Free Base

>  <CAS> (1,507)
1254036-71-9

>  <URL> (1,507)
http://www.selleckchem.com/products/gsk2269557.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/07282111202D

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S4740

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Sodium ferulate

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Ferulic acid sodium salt

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Thrombin

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Sodium salt

>  <CAS> (1,508)
24276-84-4

>  <URL> (1,508)
http://www.selleckchem.com/products/ferulic-acid-sodium.html

$$$$
S4741 Danshensu.cdx
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S4741

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Danshensu

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Salvianic acid A

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P450

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Free Base

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76822-21-4

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NF-¦ÊB

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Free Base

>  <CAS> (1,510)
1346547-00-9

>  <URL> (1,510)
http://www.selleckchem.com/products/gsk583.html

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1400W.cdx
csChFnd80/07282111202D

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1400W 2HCl

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N-(3-(Aminomethyl)benzyl)acetamidine

>  <Target> (1,511)
Others

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dihydrochloride

>  <CAS> (1,511)
214358-33-5

>  <URL> (1,511)
http://www.selleckchem.com/products/1400w.html

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STAT

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1334493-07-0

>  <URL> (1,512)
http://www.selleckchem.com/products/bp-1-102.html

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Dehydrogenase

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Free Base

>  <CAS> (1,513)
925206-65-1

>  <URL> (1,513)
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MNK

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1849590-01-7

>  <URL> (1,514)
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1456632-41-9

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Raf

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>  <CAS> (1,516)
1163719-56-9

>  <URL> (1,516)
http://www.selleckchem.com/products/cct196969.html

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CXCR

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JTE-013

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>  <Target> (1,518)
S1P Receptor

>  <Form> (1,518)
Free Base

>  <CAS> (1,518)
383150-41-2

>  <URL> (1,518)
http://www.selleckchem.com/products/jte-013.html

$$$$
CC-122.cdx
csChFnd80/07282111202D

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C14H14N4O3

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S7892

>  <Name> (1,519)
Avadomide(CC-122)

>  <Synonyms> (1,519)
N/A

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E3 Ligase

>  <Form> (1,519)
Free Base

>  <CAS> (1,519)
1015474-32-4

>  <URL> (1,519)
http://www.selleckchem.com/products/cc-122.html

$$$$
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csChFnd80/07282111202D

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3386

>  <Formula> (1,520)
C25H23ClN6O3

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>  <Name> (1,520)
ONO-4059 (GS-4059) hydrochloride

>  <Synonyms> (1,520)
N/A

>  <Target> (1,520)
BTK

>  <Form> (1,520)
hydrochloride

>  <CAS> (1,520)
1439901-97-9

>  <URL> (1,520)
http://www.selleckchem.com/products/ono-4059-gs-4059.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/07282111202D

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3390

>  <Formula> (1,521)
C15H18O2

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>  <Name> (1,521)
Atractylenolide I

>  <Synonyms> (1,521)
N/A

>  <Target> (1,521)
Immunology & Inflammation related

>  <Form> (1,521)
Free Base

>  <CAS> (1,521)
73069-13-3
73069-13-3

>  <URL> (1,521)
http://www.selleckchem.com/products/atractylenolide-i.html

$$$$
Bioymifi.cdx
csChFnd80/07282111202D

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>  <Formula> (1,522)
C22H12BrN3O4S

>  <MolWeight> (1,522)
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>  <Cat> (1,522)
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>  <Name> (1,522)
Bioymifi

>  <Synonyms> (1,522)
N/A

>  <Target> (1,522)
TNF-alpha

>  <Form> (1,522)
Free Base

>  <CAS> (1,522)
1420071-30-2

>  <URL> (1,522)
http://www.selleckchem.com/products/bioymifi.html

$$$$
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csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,523)
3399

>  <Formula> (1,523)
C24H21N5O4

>  <MolWeight> (1,523)
443.45464

>  <Cat> (1,523)
S8443

>  <Name> (1,523)
MK-8617

>  <Synonyms> (1,523)
N/A

>  <Target> (1,523)
HIF

>  <Form> (1,523)
Free Base

>  <CAS> (1,523)
1187990-87-9
1187990-87-9
1187990-87-9

>  <URL> (1,523)
http://www.selleckchem.com/products/mk-8617.html

$$$$
Nazartinib (EGF816, NVS-816).cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,524)
3400

>  <Formula> (1,524)
C26H31ClN6O2

>  <MolWeight> (1,524)
495.01634

>  <Cat> (1,524)
S7824

>  <Name> (1,524)
Nazartinib (EGF816, NVS-816)

>  <Synonyms> (1,524)
N/A

>  <Target> (1,524)
EGFR

>  <Form> (1,524)
Free Base

>  <CAS> (1,524)
1508250-71-2

>  <URL> (1,524)
http://www.selleckchem.com/products/nazartinib-egf816-nvs-816.html

$$$$
CC-930.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,525)
3403

>  <Formula> (1,525)
C21H24ClF3N6O2

>  <MolWeight> (1,525)
484.9024696

>  <Cat> (1,525)
S8490

>  <Name> (1,525)
Tanzisertib(CC-930)

>  <Synonyms> (1,525)
JNK-930|JNKI-1

>  <Target> (1,525)
JNK

>  <Form> (1,525)
hydrochloride

>  <CAS> (1,525)
899805-25-5 (free base)

>  <URL> (1,525)
http://www.selleckchem.com/products/cc-930.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,526)
3409

>  <Formula> (1,526)
C24H27NO5S

>  <MolWeight> (1,526)
441.53988

>  <Cat> (1,526)
S8432

>  <Name> (1,526)
Troglitazone (CS-045)

>  <Synonyms> (1,526)
Rezulin, Romglizone, Prelay, CS-045, CS045, CS 045, Romozin

>  <Target> (1,526)
PPAR

>  <Form> (1,526)
Free Base

>  <CAS> (1,526)
97322-87-7

>  <URL> (1,526)
http://www.selleckchem.com/products/troglitazone-cs-045.html

$$$$
PRT-060318 (PRT318).cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,527)
3415

>  <Formula> (1,527)
C18H26Cl2N6O

>  <MolWeight> (1,527)
413.34464

>  <Cat> (1,527)
S7738

>  <Name> (1,527)
PRT-060318 (PRT318)

>  <Synonyms> (1,527)
PRT318

>  <Target> (1,527)
Syk

>  <Form> (1,527)
hydrochloride salt

>  <CAS> (1,527)
1194961-19-7 (free base)

>  <URL> (1,527)
http://www.selleckchem.com/products/prt-060318-prt318-3hcl.html

$$$$
Cl-amidine.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,528)
3419

>  <Formula> (1,528)
C16H20ClF3N4O4

>  <MolWeight> (1,528)
424.8026096

>  <Cat> (1,528)
S8141

>  <Name> (1,528)
Cl-amidine

>  <Synonyms> (1,528)
N/A

>  <Target> (1,528)
Immunology & Inflammation related

>  <Form> (1,528)
trifluoroacetate

>  <CAS> (1,528)
1043444-18-3

>  <URL> (1,528)
http://www.selleckchem.com/products/cl-amidine.html

$$$$
DAPTA.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,529)
3422

>  <Formula> (1,529)
C35H56N10O15

>  <MolWeight> (1,529)
856.87714

>  <Cat> (1,529)
S8501

>  <Name> (1,529)
DAPTA

>  <Synonyms> (1,529)
D-Ala-peptide T-amide, peptide T

>  <Target> (1,529)
gp120 Bal-CCR5,CM235-CCR5

>  <Form> (1,529)
free base

>  <CAS> (1,529)
106362-34-9

>  <URL> (1,529)
http://www.selleckchem.com/products/dapta.html

$$$$
AD80.cdx
csChFnd80/07282111202D

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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
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,530)
3433

>  <Formula> (1,530)
C22H19F4N7O

>  <MolWeight> (1,530)
473.4261728

>  <Cat> (1,530)
S8518

>  <Name> (1,530)
AD80

>  <Synonyms> (1,530)
N/A

>  <Target> (1,530)
Raf,Src,S6 Kinase,RET V804M,RET V804L,RET wt

>  <Form> (1,530)
free base

>  <CAS> (1,530)
1384071-99-1

>  <URL> (1,530)
http://www.selleckchem.com/products/ad80.html

$$$$
AUNP-12.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,531)
3435

>  <Formula> (1,531)
C142H226N40O48

>  <MolWeight> (1,531)
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>  <Cat> (1,531)
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>  <Name> (1,531)
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>  <Synonyms> (1,531)
Aur-012, Aurigene-012, Aurigene NP-12

>  <Target> (1,531)
PD-1

>  <CAS> (1,531)
1353563-85-5

>  <URL> (1,531)
http://www.selleckchem.com/products/aunp-12.html

$$$$
INF39.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,532)
3440

>  <Formula> (1,532)
C12H13ClO2

>  <MolWeight> (1,532)
224.68342

>  <Cat> (1,532)
S8559

>  <Name> (1,532)
INF39

>  <Synonyms> (1,532)
N/A

>  <Target> (1,532)
NLRP3 

>  <Form> (1,532)
free base

>  <CAS> (1,532)
866028-26-4

>  <URL> (1,532)
http://www.selleckchem.com/products/inf39.html

$$$$
Sitravatinib (MGCD516 ).cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,533)
3443

>  <Formula> (1,533)
C33H29F2N5O4S

>  <MolWeight> (1,533)
629.6762664

>  <Cat> (1,533)
S8573

>  <Name> (1,533)
Sitravatinib (MGCD516)

>  <Synonyms> (1,533)
MG-516

>  <Target> (1,533)
DDR2,EPHA3,Axl,Mer,FLT4,KDR,NTRK1,FLT1,etc

>  <Form> (1,533)
free base

>  <CAS> (1,533)
1123837-84-2

>  <URL> (1,533)
http://www.selleckchem.com/products/sitravatinib-mgcd516.html

$$$$
Tirofiban Hydrochloride.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,534)
3444

>  <Formula> (1,534)
C22H39ClN2O6S

>  <MolWeight> (1,534)
495.07286

>  <Cat> (1,534)
S8594

>  <Name> (1,534)
Tirofiban Hydrochloride

>  <Synonyms> (1,534)
MK-383 Hydrochloride

>  <Target> (1,534)
GPIIb/IIIa

>  <Form> (1,534)
hydrochloride hydrate

>  <CAS> (1,534)
150915-40-5

>  <URL> (1,534)
http://www.selleckchem.com/products/tirofiban-hydrochlorid.html

$$$$
3BDO.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,535)
3445

>  <Formula> (1,535)
C18H17NO5

>  <MolWeight> (1,535)
327.33128

>  <Cat> (1,535)
S8317

>  <Name> (1,535)
3BDO

>  <Synonyms> (1,535)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (1,535)
FKBP1A

>  <Form> (1,535)
free base

>  <CAS> (1,535)
890405-51-3

>  <URL> (1,535)
http://www.selleckchem.com/products/3bdo.html

$$$$
A-317491.cdx
csChFnd80/07282111202D

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bichloroacetic acid, BCA

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PDK

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STAT3

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hydrochloride

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HIF-1¦Á

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free base

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934593-90-5

>  <URL> (1,543)
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csChFnd80/07282111202D

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human H3 receptor,mouse H3 receptor,rat H3 r

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S3631 (S)-Methylisothiourea sulfate.cdx
csChFnd80/07282111202D

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A    6
?0.5H2SO4?
M  END
>  <Mol_ID> (1,546)
3489

>  <Formula> (1,546)
C2H6N2RS

>  <MolWeight> (1,546)
90.14744

>  <Cat> (1,546)
S3631

>  <Name> (1,546)
(S)-Methylisothiourea sulfate

>  <Synonyms> (1,546)
N/A

>  <Target> (1,546)
iNOS

>  <Form> (1,546)
sulfate

>  <CAS> (1,546)
867-44-7

>  <URL> (1,546)
http://www.selleckchem.com/products/s-methylisothiourea-sulfate.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,547)
3490

>  <Formula> (1,547)
C20H18N4O2S2

>  <MolWeight> (1,547)
410.51252

>  <Cat> (1,547)
S8588

>  <Name> (1,547)
ACSS2 inhibitor

>  <Synonyms> (1,547)
N/A

>  <Target> (1,547)
ACSS2

>  <Form> (1,547)
free base

>  <CAS> (1,547)
508186-14-9

>  <URL> (1,547)
http://www.selleckchem.com/products/acss2-inhibitor.html

$$$$
CCG-203971.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,548)
3493

>  <Formula> (1,548)
C23H21ClN2O3

>  <MolWeight> (1,548)
408.87744

>  <Cat> (1,548)
S8469

>  <Name> (1,548)
CCG-203971

>  <Synonyms> (1,548)
N/A

>  <Target> (1,548)
SRE.L

>  <Form> (1,548)
free base

>  <CAS> (1,548)
1443437-74-8

>  <URL> (1,548)
http://www.selleckchem.com/products/ccg-203971.html

$$$$
Reparixin(Repertaxin).cdx
csChFnd80/07282111202D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,549)
3494

>  <Formula> (1,549)
C14H21NO3S

>  <MolWeight> (1,549)
283.38644

>  <Cat> (1,549)
S8640

>  <Name> (1,549)
Reparixin (Repertaxin)

>  <Synonyms> (1,549)
N/A

>  <Target> (1,549)
CXCR1,CXCR2,CXCL8

>  <Form> (1,549)
free base

>  <CAS> (1,549)
266359-83-5

>  <URL> (1,549)
http://www.selleckchem.com/products/reparixin-repertaxin.html

$$$$
S3650 Penicillin V potassium salt.cdx
csChFnd80/07282111202D

 26 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,550)
3496

>  <Formula> (1,550)
C16H17KN2O5S

>  <MolWeight> (1,550)
388.47988

>  <Cat> (1,550)
S3650

>  <Name> (1,550)
Penicillin V potassium salt

>  <Synonyms> (1,550)
Phenoxymethylpenicillin potassium salt

>  <Target> (1,550)
Antifection

>  <Form> (1,550)
potassium salt

>  <CAS> (1,550)
132-98-9

>  <URL> (1,550)
http://www.selleckchem.com/products/penicillin-v-potassium-salt.html

$$$$
Chondroitin sulfate.cdx
csChFnd80/07282111202D

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 10  8  1  1  0  0  0
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 17 22  1  0  0  0  0
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 11 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  4 32  1  6  0  0  0
A   33
n
M  END
>  <Mol_ID> (1,551)
3497

>  <Formula> (1,551)
C16H27NO14RS

>  <MolWeight> (1,551)
489.44888

>  <Cat> (1,551)
S2416

>  <Name> (1,551)
Chondroitin sulfate

>  <Synonyms> (1,551)
N/A

>  <Target> (1,551)
Others

>  <Form> (1,551)
sulfate

>  <CAS> (1,551)
9007-28-7

>  <URL> (1,551)
http://www.selleckchem.com/products/chondroitin-sulfate.html

$$$$
S3667 Imipenem.cdx
csChFnd80/07282111202D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.5166    2.8041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.3711    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
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
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  2  8  1  0  0  0  0
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 13 14  1  0  0  0  0
 16 17  2  0  0  0  0
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 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
  3 12  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
  6 18  1  0  0  0  0
  6 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (1,552)
3498

>  <Formula> (1,552)
C12H19N3O5S

>  <MolWeight> (1,552)
317.36136

>  <Cat> (1,552)
S3667

>  <Name> (1,552)
Imipenem

>  <Synonyms> (1,552)
N/A

>  <Target> (1,552)
AmpC ¦Â-lactamase

>  <Form> (1,552)
hydrate

>  <CAS> (1,552)
74431-23-5

>  <URL> (1,552)
http://www.selleckchem.com/products/imipenem.html

$$$$
S3649 Ceftazidime.cdx
csChFnd80/07282111202D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    7.3919    6.5588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1185    8.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
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  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 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 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,553)
3500

>  <Formula> (1,553)
C22H22N6O7S2

>  <MolWeight> (1,553)
546.57608

>  <Cat> (1,553)
S3649

>  <Name> (1,553)
Ceftazidime

>  <Synonyms> (1,553)
N/A

>  <Target> (1,553)
Antifection

>  <Form> (1,553)
inner salt

>  <CAS> (1,553)
72558-82-8

>  <URL> (1,553)
http://www.selleckchem.com/products/ceftazidime.html

$$$$
S3662 Pirenzepine (dihydrochloride).cdx
csChFnd80/07282111202D

 28 29  0  0  0  0  0  0  0  0999 V2000
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    4.0249    7.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    5.4159    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  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
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  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
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 11 14  1  0  0  0  0
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 22 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,554)
3501

>  <Formula> (1,554)
C19H23Cl2N5O2

>  <MolWeight> (1,554)
424.32422

>  <Cat> (1,554)
S3662

>  <Name> (1,554)
Pirenzepine dihydrochloride

>  <Synonyms> (1,554)
N/A

>  <Target> (1,554)
AChR

>  <Form> (1,554)
dihydrochloride

>  <CAS> (1,554)
29868-97-1

>  <URL> (1,554)
http://www.selleckchem.com/products/pirenzepine-dihydrochlori

$$$$
S3737 Cangrelor Tetrasodium.cdx
csChFnd80/07282111202D

 48 50  0  0  0  0  0  0  0  0999 V2000
    9.7442    7.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7442    6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,555)
3503

>  <Formula> (1,555)
C17H21Cl2F3N5Na4O12P3S2

>  <MolWeight> (1,555)
864.2865126

>  <Cat> (1,555)
S3737

>  <Name> (1,555)
Cangrelor Tetrasodium

>  <Synonyms> (1,555)
AR-C69931MX

>  <Target> (1,555)
P2Y12 receptor

>  <Form> (1,555)
tetrasodium salt

>  <CAS> (1,555)
163706-36-3

>  <URL> (1,555)
http://www.selleckchem.com/products/cangrelor-tetrasodium.html

$$$$
S3721 Bilastine.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,556)
3504

>  <Formula> (1,556)
C28H37N3O3

>  <MolWeight> (1,556)
463.61168

>  <Cat> (1,556)
S3721

>  <Name> (1,556)
Bilastine

>  <Synonyms> (1,556)
N/A

>  <Target> (1,556)
H1 receptor

>  <Form> (1,556)
free base

>  <CAS> (1,556)
202189-78-4

>  <URL> (1,556)
http://www.selleckchem.com/products/bilastine.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/07282111202D

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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (1,557)
3505

>  <Formula> (1,557)
C12H8ClI

>  <MolWeight> (1,557)
314.54939

>  <Cat> (1,557)
S8639

>  <Name> (1,557)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (1,557)
N/A

>  <Target> (1,557)
NADPH oxidase

>  <Form> (1,557)
chloride

>  <CAS> (1,557)
4673-26-1

>  <URL> (1,557)
http://www.selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
ACY-738.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,558)
3508

>  <Formula> (1,558)
C14H14N4O2

>  <MolWeight> (1,558)
270.28656

>  <Cat> (1,558)
S8648

>  <Name> (1,558)
ACY-738

>  <Synonyms> (1,558)
N/A

>  <Target> (1,558)
HDAC6

>  <Form> (1,558)
free base

>  <CAS> (1,558)
1375465-91-0

>  <URL> (1,558)
http://www.selleckchem.com/products/acy-738.html

$$$$
S3738 Travoprost.cdx
csChFnd80/07282111202D

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157283-68-6

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1801343-74-7

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198474-05-4

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http://www.selleckchem.com/products/pf-06840003.html

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545-47-1

>  <URL> (1,562)
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>  <Formula> (1,563)
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>  <Name> (1,563)
C188-9

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>  <Target> (1,563)
STAT3

>  <Form> (1,563)
free base

>  <CAS> (1,563)
432001-19-9

>  <URL> (1,563)
http://www.selleckchem.com/products/c188-9.html

$$$$
OSS_128167.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,564)
3528

>  <Formula> (1,564)
C19H14N2O6

>  <MolWeight> (1,564)
366.32426

>  <Cat> (1,564)
S8627

>  <Name> (1,564)
OSS-128167

>  <Synonyms> (1,564)
SIRT6-IN-1

>  <Target> (1,564)
SIRT6,SIRT1,SIRT2

>  <Form> (1,564)
free base

>  <CAS> (1,564)
887686-02-4

>  <URL> (1,564)
http://www.selleckchem.com/products/oss-128167.html

$$$$
S3793 Phytic acid.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,565)
3529

>  <Formula> (1,565)
C6H18O24P6

>  <MolWeight> (1,565)
660.035286

>  <Cat> (1,565)
S3793

>  <Name> (1,565)
Phytic acid

>  <Synonyms> (1,565)
inositol polyphosphate, inositol hexakisphosphate

>  <Target> (1,565)
Others

>  <Form> (1,565)
free base

>  <CAS> (1,565)
83-86-3

>  <URL> (1,565)
http://www.selleckchem.com/products/phytic-acid.html

$$$$
S3681.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,566)
3533

>  <Formula> (1,566)
C31H52O3

>  <MolWeight> (1,566)
472.74278

>  <Cat> (1,566)
S3681

>  <Name> (1,566)
Vitamin E Acetate

>  <Synonyms> (1,566)
Tocopherol acetate

>  <Target> (1,566)
Others

>  <Form> (1,566)
free base

>  <CAS> (1,566)
58-95-7

>  <URL> (1,566)
http://www.selleckchem.com/products/vitamin-e-acetate.html

$$$$
S4811 VitaMin U.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,567)
3535

>  <Formula> (1,567)
C6H14ClNO2S

>  <MolWeight> (1,567)
199.69886

>  <Cat> (1,567)
S4811

>  <Name> (1,567)
VitaMin U

>  <Synonyms> (1,567)
Methylmethioninesulfonium Chloride, Cabagin-U, Smethylmethionine

>  <Target> (1,567)
Others

>  <Form> (1,567)
chloride

>  <CAS> (1,567)
582174

>  <URL> (1,567)
http://www.selleckchem.com/products/vitamin-u.html

$$$$
S5108 Tylosin.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,568)
3537

>  <Formula> (1,568)
C46H77NO17

>  <MolWeight> (1,568)
916.10008

>  <Cat> (1,568)
S5108

>  <Name> (1,568)
Tylosin

>  <Synonyms> (1,568)
Fradizine, Tylocine, Tylosine, Tylosin A

>  <Target> (1,568)
Antifection

>  <Form> (1,568)
free base

>  <CAS> (1,568)
1401-69-0

>  <URL> (1,568)
http://www.selleckchem.com/products/tylosin.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,569)
3539

>  <Formula> (1,569)
C7H14N2O3

>  <MolWeight> (1,569)
174.19766

>  <Cat> (1,569)
S3852

>  <Name> (1,569)
L-Theanine

>  <Synonyms> (1,569)
N/A

>  <Target> (1,569)
Others

>  <Form> (1,569)
free base

>  <CAS> (1,569)
3081-61-6

>  <URL> (1,569)
http://www.selleckchem.com/products/l-theanine.html

$$$$
S5144 Neferine.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,570)
3541

>  <Formula> (1,570)
C38H44N2O6

>  <MolWeight> (1,570)
624.76576

>  <Cat> (1,570)
S5144

>  <Name> (1,570)
Neferine

>  <Synonyms> (1,570)
(R)-1,2-Dimethoxyaporphine

>  <Target> (1,570)
Others

>  <Form> (1,570)
free base

>  <CAS> (1,570)
2292-16-2

>  <URL> (1,570)
http://www.selleckchem.com/products/neferine.html

$$$$
S5145 Protoporphyrin IX.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,571)
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>  <Formula> (1,571)
C34H34N4O4

>  <MolWeight> (1,571)
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>  <Cat> (1,571)
S5145

>  <Name> (1,571)
Protoporphyrin IX

>  <Synonyms> (1,571)
PPIX

>  <Target> (1,571)
Others

>  <Form> (1,571)
free base

>  <CAS> (1,571)
553-12-8

>  <URL> (1,571)
http://www.selleckchem.com/products/protoporphyrin-ix.html

$$$$
S5141 Pyrithioxin.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,572)
3544

>  <Formula> (1,572)
C16H20N2O4S2

>  <MolWeight> (1,572)
368.471

>  <Cat> (1,572)
S5141

>  <Name> (1,572)
Pyrithioxin

>  <Synonyms> (1,572)
Bonifen, Encefabol, Pyritinol, Vitamin B6 disulfide

>  <Target> (1,572)
Others

>  <Form> (1,572)
free base

>  <CAS> (1,572)
1098-97-1

>  <URL> (1,572)
http://www.selleckchem.com/products/pyrithioxin.html

$$$$
S5157 Thymol.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,573)
3545

>  <Formula> (1,573)
C10H14O

>  <MolWeight> (1,573)
150.21756

>  <Cat> (1,573)
S5157

>  <Name> (1,573)
Thymol

>  <Synonyms> (1,573)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (1,573)
Others

>  <Form> (1,573)
free base

>  <CAS> (1,573)
89-83-8

>  <URL> (1,573)
http://www.selleckchem.com/products/thymol.html

$$$$
Takinib.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,574)
3547

>  <Formula> (1,574)
C18H18N4O2

>  <MolWeight> (1,574)
322.36112

>  <Cat> (1,574)
S8663

>  <Name> (1,574)
Takinib

>  <Synonyms> (1,574)
EDHS-206

>  <Target> (1,574)
TAK1,IRAK4,IRAK1

>  <Form> (1,574)
free base

>  <CAS> (1,574)
1111556-37-6

>  <URL> (1,574)
http://www.selleckchem.com/products/takinib.html

$$$$
CA3.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,575)
3548

>  <Formula> (1,575)
C23H27N3O5S2

>  <MolWeight> (1,575)
489.60758

>  <Cat> (1,575)
S8661

>  <Name> (1,575)
CA3

>  <Synonyms> (1,575)
N/A

>  <Target> (1,575)
YAP/TEAD interaction

>  <Form> (1,575)
free base

>  <CAS> (1,575)
300802-28-2

>  <URL> (1,575)
http://www.selleckchem.com/products/ca3.html

$$$$
S5130 Taurocholic acid sodium salt hydrate.cdx
csChFnd80/07282111202D

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    6.0831    1.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3401    5.0074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6321    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    2.9262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8888    5.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2843    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6321    5.4683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1179    5.7268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4657    6.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    4.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    1.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4654    3.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    4.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0371    6.7042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1179    7.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4548    7.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364    7.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.5363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8528    8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2496    8.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6688    9.9308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644    7.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0932   10.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5263   11.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951   11.8374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3130   11.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9720   13.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0419   10.4964    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9504    4.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4309    2.2207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980    2.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7608    3.3119    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   17.2400   10.5307    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.0321    5.4683    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 36  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 37  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 38  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 39  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 11 42  1  6  0  0  0
A   40
?xH2O?
M  END
>  <Mol_ID> (1,576)
3552

>  <Formula> (1,576)
C26H44NNaO7RS

>  <MolWeight> (1,576)
537.68483

>  <Cat> (1,576)
S5130

>  <Name> (1,576)
Taurocholic acid sodium salt hydrate

>  <Synonyms> (1,576)
Sodium taurocholate hydrate

>  <Target> (1,576)
Others

>  <Form> (1,576)
sodium salt, hydrate

>  <CAS> (1,576)
345909-26-4

>  <URL> (1,576)
http://www.selleckchem.com/products/taurocholic-acid-sodium-salt-hydrate.html

$$$$
IDO inhibitor 1.cdx
csChFnd80/07282111202D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    0.0798    3.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    3.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   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
    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
    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
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   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
    9.6995    7.7000    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 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
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    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
    9.6995    2.1000    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,577)
3554

>  <Formula> (1,577)
C29H35N7O

>  <MolWeight> (1,577)
497.6345

>  <Cat> (1,577)
S8557

>  <Name> (1,577)
IDO inhibitor 1

>  <Synonyms> (1,577)
N/A

>  <Target> (1,577)
IDO

>  <Form> (1,577)
free base

>  <CAS> (1,577)
1668565-74-9

>  <URL> (1,577)
http://www.selleckchem.com/products/mucic-acid.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/07282111202D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,578)
3555

>  <Formula> (1,578)
C6H11NO2S

>  <MolWeight> (1,578)
161.22204

>  <Cat> (1,578)
S4791

>  <Name> (1,578)
S-allyl-L-cysteine

>  <Synonyms> (1,578)
S-Allylcysteine

>  <Target> (1,578)
Others

>  <Form> (1,578)
free base

>  <CAS> (1,578)
21593-77-1

>  <URL> (1,578)
http://www.selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/07282111202D

  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> (1,579)
3560

>  <Formula> (1,579)
C4H9NO2S

>  <MolWeight> (1,579)
135.18476

>  <Cat> (1,579)
S4786

>  <Name> (1,579)
S-Methyl-L-cysteine

>  <Synonyms> (1,579)
 S-Methylcysteine

>  <Target> (1,579)
Others

>  <Form> (1,579)
free base

>  <CAS> (1,579)
1187-84-4

>  <URL> (1,579)
http://www.selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
S5168 Anthraquinone.cdx
csChFnd80/07282111202D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.4401    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,580)
3566

>  <Formula> (1,580)
C14H8O2

>  <MolWeight> (1,580)
208.21212

>  <Cat> (1,580)
S5168

>  <Name> (1,580)
Anthraquinone

>  <Synonyms> (1,580)
Anthradione, anthracenedione, dioxoanthracene

>  <Target> (1,580)
Others

>  <Form> (1,580)
free base

>  <CAS> (1,580)
84-65-1

>  <URL> (1,580)
http://www.selleckchem.com/products/anthraquinone.html

$$$$
S5109 Ademetionine.cdx
csChFnd80/07282111202D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.7901    1.7945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1900    1.7860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6320    3.1154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5008    3.9466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3677    3.1263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9661    3.5399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0937    2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2317    3.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4068    4.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8132    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5202    6.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8250    7.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,581)
3571

>  <Formula> (1,581)
C15H22N6O5S

>  <MolWeight> (1,581)
398.43738

>  <Cat> (1,581)
S5109

>  <Name> (1,581)
Ademetionine

>  <Synonyms> (1,581)
AdoMet, S-Adenosylmethionine, SAMe

>  <Target> (1,581)
Others

>  <Form> (1,581)
inner salt

>  <CAS> (1,581)
29908-03-0

>  <URL> (1,581)
http://www.selleckchem.com/products/ademetionine.html

$$$$
S5110 Safflower Yellow.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,582)
3572

>  <Formula> (1,582)
C43H42O22

>  <MolWeight> (1,582)
910.78038

>  <Cat> (1,582)
S5110

>  <Name> (1,582)
Safflower Yellow

>  <Synonyms> (1,582)
Safflor Yellow

>  <Target> (1,582)
Others

>  <Form> (1,582)
free base

>  <CAS> (1,582)
36338-96-2

>  <URL> (1,582)
http://www.selleckchem.com/products/safflower-yellow.html

$$$$
S5114 Hydroquinine.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,583)
3575

>  <Formula> (1,583)
C20H26N2O2

>  <MolWeight> (1,583)
326.43264

>  <Cat> (1,583)
S5114

>  <Name> (1,583)
Hydroquinine

>  <Synonyms> (1,583)
Dihydroquinine

>  <Target> (1,583)
Others

>  <Form> (1,583)
free base

>  <CAS> (1,583)
522-66-7

>  <URL> (1,583)
http://www.selleckchem.com/products/hydroquinine.html

$$$$
S5115 Sodium L-ascorbyl-2-phosphate.cdx
csChFnd80/07282111202D

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 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> (1,584)
3576

>  <Formula> (1,584)
C6H6Na3O9P

>  <MolWeight> (1,584)
322.049511

>  <Cat> (1,584)
S5115

>  <Name> (1,584)
Sodium L-ascorbyl-2-phosphate

>  <Synonyms> (1,584)
Sodium ascorbyl monophosphate, Sodium ascorbyl phosphate

>  <Target> (1,584)
Others

>  <Form> (1,584)
sodium salt

>  <CAS> (1,584)
66170-10-3

>  <URL> (1,584)
http://www.selleckchem.com/products/sodium-l-ascorbyl-2-phosphate.html

$$$$
S5117 Doramectin.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,585)
3578

>  <Formula> (1,585)
C50H74O14

>  <MolWeight> (1,585)
899.11416

>  <Cat> (1,585)
S5117

>  <Name> (1,585)
Doramectin

>  <Synonyms> (1,585)
Cyclohexylavermectin B1, Dectomax

>  <Target> (1,585)
Others

>  <Form> (1,585)
free base

>  <CAS> (1,585)
117704-25-3

>  <URL> (1,585)
http://www.selleckchem.com/products/doramectin.html

$$$$
PF-06651600.cdx
csChFnd80/07282111202D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,586)
3579

>  <Formula> (1,586)
C15H19N5O

>  <MolWeight> (1,586)
285.34426

>  <Cat> (1,586)
S8538

>  <Name> (1,586)
PF-06651600

>  <Synonyms> (1,586)
N/A

>  <Target> (1,586)
JAK3 

>  <Form> (1,586)
free base

>  <CAS> (1,586)
1792180-81-4

>  <URL> (1,586)
http://www.selleckchem.com/products/pf-06651600.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/07282111202D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6298    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,587)
3580

>  <Formula> (1,587)
C10H12O5

>  <MolWeight> (1,587)
212.19928

>  <Cat> (1,587)
S5113

>  <Name> (1,587)
Propyl gallate

>  <Synonyms> (1,587)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (1,587)
Others

>  <Form> (1,587)
free base

>  <CAS> (1,587)
121-79-9

>  <URL> (1,587)
http://www.selleckchem.com/products/propyl-gallate.html

$$$$
S5166 Benzoyleneurea.cdx
csChFnd80/07282111202D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,588)
3585

>  <Formula> (1,588)
C8H6N2O2

>  <MolWeight> (1,588)
162.14544

>  <Cat> (1,588)
S5166

>  <Name> (1,588)
Benzoyleneurea

>  <Synonyms> (1,588)
2,4-Dihydroxyquinazoline, Quinazolinedione, Quinazoline-2,4-diol

>  <Target> (1,588)
Others

>  <Form> (1,588)
free base

>  <CAS> (1,588)
86-96-4

>  <URL> (1,588)
http://www.selleckchem.com/products/benzoyleneurea.html

$$$$
S5122 Abietic Acid.cdx
csChFnd80/07282111202D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4284    4.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    2.4053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355    2.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    5.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2177    5.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    6.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    5.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    7.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    6.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    7.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958    6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    8.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    5.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  6  0  0  0
  1 23  1  6  0  0  0
  2 24  1  1  0  0  0
M  END
>  <Mol_ID> (1,589)
3586

>  <Formula> (1,589)
C20H30O2

>  <MolWeight> (1,589)
302.451

>  <Cat> (1,589)
S5122

>  <Name> (1,589)
Abietic Acid

>  <Synonyms> (1,589)
Sylvic acid, Abietate, L-Abietic acid, Rosin Acid

>  <Target> (1,589)
PPAR¦Ã,5-lipoxygenase

>  <Form> (1,589)
free base

>  <CAS> (1,589)
514-10-3

>  <URL> (1,589)
http://www.selleckchem.com/products/abietic-acid.html

$$$$
S5127 Spiculisporic Acid.cdx
csChFnd80/07282111202D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6166    1.9615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3164    3.1736    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1795    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739    2.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    4.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    2.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160    4.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    4.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    4.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5151    5.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9159    5.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6152    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0159    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7152    8.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1160    8.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8153    9.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,590)
3588

>  <Formula> (1,590)
C17H28O6

>  <MolWeight> (1,590)
328.40062

>  <Cat> (1,590)
S5127

>  <Name> (1,590)
Spiculisporic Acid

>  <Synonyms> (1,590)
4,5-dicarboxy-4-pentadecanolide

>  <Target> (1,590)
Others

>  <Form> (1,590)
free base

>  <CAS> (1,590)
469-77-2

>  <URL> (1,590)
http://www.selleckchem.com/products/spiculisporic-acid.html

$$$$
S5135 Hydroferulic acid.cdx
csChFnd80/07282111202D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6383    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    4.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    6.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,591)
3590

>  <Formula> (1,591)
C10H12O4

>  <MolWeight> (1,591)
196.19988

>  <Cat> (1,591)
S5135

>  <Name> (1,591)
Hydroferulic acid

>  <Synonyms> (1,591)
Dihydroferulic acid, Dihydroconiferylic acid

>  <Target> (1,591)
Others

>  <Form> (1,591)
free base

>  <CAS> (1,591)
1135-23-5

>  <URL> (1,591)
http://www.selleckchem.com/products/hydroferulic-acid.html

$$$$

csChFnd80/07282111202D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.2500   -9.3000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,592)
3591

>  <Formula> (1,592)
R

>  <Cat> (1,592)
S5106

>  <Name> (1,592)
Lanolin

>  <Synonyms> (1,592)
wool wax, wool grease

>  <Target> (1,592)
Others

>  <CAS> (1,592)
8006-54-0

>  <URL> (1,592)
http://www.selleckchem.com/products/lanolin.html

$$$$
S5159 Doxycycline.cdx
csChFnd80/07282111202D

 34 37  0  0  0  0  0  0  0  0999 V2000
    7.2561    2.6311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2561    4.0359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4718    1.9287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0450    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    5.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    0.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    0.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6329    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1047    4.0359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123    1.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    1.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250    0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  1  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  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 14  2  0  0  0  0
 10 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 22  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,593)
3595

>  <Formula> (1,593)
C22H24N2O8

>  <MolWeight> (1,593)
444.43456

>  <Cat> (1,593)
S5159

>  <Name> (1,593)
Doxycycline

>  <Synonyms> (1,593)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (1,593)
Antifection

>  <Form> (1,593)
free base

>  <CAS> (1,593)
564-25-0

>  <URL> (1,593)
http://www.selleckchem.com/products/doxycycline.html

$$$$
S3989 L-Hisidine.cdx
csChFnd80/07282111202D

 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> (1,594)
3599

>  <Formula> (1,594)
C6H9N3O2

>  <MolWeight> (1,594)
155.15456

>  <Cat> (1,594)
S3989

>  <Name> (1,594)
L-Hisidine

>  <Synonyms> (1,594)
Glyoxaline-5-alanine

>  <Target> (1,594)
Others

>  <Form> (1,594)
free base

>  <CAS> (1,594)
71-00-1

>  <URL> (1,594)
http://www.selleckchem.com/products/l-hisidine.html

$$$$
S5033 Terconazole.cdx
csChFnd80/07282111202D

 36 40  0  0  0  0  0  0  0  0999 V2000
   14.3228    6.8085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2596    5.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4554    7.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3860    5.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3091    9.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3877   11.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6228    8.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    3.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8270    4.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3495    9.9605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    2.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801   11.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    9.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6290    6.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7637    3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    6.3375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6264    4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2534    7.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462    5.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1332    3.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4576    4.1456    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    6.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5658    5.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    5.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    5.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561    6.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0699    2.6469    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  1  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  1  2  1  6  0  0  0
  9  2  1  0  0  0  0
 14  2  2  0  0  0  0
  5  3  1  0  0  0  0
 17  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6 13  2  0  0  0  0
  6 12  1  0  0  0  0
 22  7  1  0  0  0  0
  8 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19  8  1  0  0  0  0
 15  9  2  0  0  0  0
 27  9  1  0  0  0  0
 12 10  2  0  0  0  0
 11 21  1  0  0  0  0
 26 11  1  0  0  0  0
 20 11  1  0  0  0  0
 29 14  1  0  0  0  0
 15 25  1  0  0  0  0
 16 23  1  0  0  0  0
 24 16  2  0  0  0  0
 17 31  1  1  0  0  0
 17 22  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 33  2  0  0  0  0
 24 32  1  0  0  0  0
 25 29  2  0  0  0  0
 34 25  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 28 31  1  0  0  0  0
 30 28  1  0  0  0  0
 32 30  2  0  0  0  0
 33 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,595)
3603

>  <Formula> (1,595)
C26H31Cl2N5O3

>  <MolWeight> (1,595)
532.46204

>  <Cat> (1,595)
S5033

>  <Name> (1,595)
Terconazole

>  <Synonyms> (1,595)
Terazol 3, Terazol 7, Triaconazole, Gyno-Terazol 

>  <Target> (1,595)
Anti-infection

>  <Form> (1,595)
free base

>  <CAS> (1,595)
67915-31-5

>  <URL> (1,595)
http://selleckchem.com/products/terconazole.html

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/07282111202D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    8.5729    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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    8.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7617    9.8342    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
    6.0622    9.8000    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
    8.3692    5.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3415    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8286    9.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692   11.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    5.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8286   10.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341   11.4071    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
   12.0900   11.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0456   12.7720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3834   13.1847    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
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    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    4.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 37  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  1  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 36  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 23 20  1  1  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 38  1  1  0  0  0
 28 31  1  1  0  0  0
 28 30  1  0  0  0  0
 30 32  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,596)
3604

>  <Formula> (1,596)
C27H33NO10S

>  <MolWeight> (1,596)
563.61662

>  <Cat> (1,596)
S5049

>  <Name> (1,596)
Thiocolchicoside

>  <Synonyms> (1,596)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (1,596)
GABA Receptor

>  <CAS> (1,596)
602-41-5

>  <URL> (1,596)
http://selleckchem.com/products/thiocolchicoside.html

$$$$
2-D08.cdx
csChFnd80/07282111202D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,597)
3605

>  <Formula> (1,597)
C15H10O5

>  <MolWeight> (1,597)
270.2369

>  <Cat> (1,597)
S8696

>  <Name> (1,597)
2-D08
2-D08

>  <Synonyms> (1,597)
2',3',4'-trihydroxy flavone

>  <Target> (1,597)
c-RET,SUMO,TAM Receptor,IL Receptor,PI3K,VEG

>  <Form> (1,597)
free base

>  <CAS> (1,597)
144707-18-6

>  <URL> (1,597)
http://selleckchem.com/products/2-d08.html

$$$$
S5025 Efinaconazole.cdx
csChFnd80/07282111202D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.8724    4.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    6.0564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    7.1758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    8.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769    7.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    6.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812    2.8128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8921    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9272    0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2586    0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5524    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5133    3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    3.2058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1444    3.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145    5.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4390    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    4.6187    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    1.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  1  2  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
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 13  1  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  1  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
 20 23  1  0  0  0  0
 18 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  6  0  0  0
M  END
>  <Mol_ID> (1,598)
3607

>  <Formula> (1,598)
C18H22F2N4O

>  <MolWeight> (1,598)
348.3902864

>  <Cat> (1,598)
S5025

>  <Name> (1,598)
Efinaconazole

>  <Synonyms> (1,598)
KP-103

>  <Target> (1,598)
Anti-infection

>  <Form> (1,598)
free base

>  <CAS> (1,598)
164650-44-6

>  <URL> (1,598)
http://selleckchem.com/products/efinaconazole.html

$$$$
S5031 Sulfaquinoxaline sodium.cdx
csChFnd80/07282111202D

 22 24  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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Na  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
    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
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    1.1101    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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 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
 12 21  2  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,599)
3609

>  <Formula> (1,599)
C14H11N4NaO2S

>  <MolWeight> (1,599)
322.31751

>  <Cat> (1,599)
S5031

>  <Name> (1,599)
Sulfaquinoxaline sodium

>  <Synonyms> (1,599)
SQ-Na

>  <Target> (1,599)
Anti-infection

>  <Form> (1,599)
sodium salt

>  <CAS> (1,599)
967-80-6

>  <URL> (1,599)
http://selleckchem.com/products/sulfaquinoxaline-sodium.html

$$$$
S5036 Nisin.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,600)
3610

>  <Formula> (1,600)
C143H230N42O37S7

>  <MolWeight> (1,600)
3354.0705

>  <Cat> (1,600)
S5036

>  <Name> (1,600)
Nisin

>  <Synonyms> (1,600)
Ambicin N

>  <Target> (1,600)
Anti-infection

>  <CAS> (1,600)
1414-45-5

>  <URL> (1,600)
http://selleckchem.com/products/nisin.html

$$$$
S5047 Methyl ¦Á-D-mannopyranoside.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,601)
3611

>  <Formula> (1,601)
C7H14O6

>  <MolWeight> (1,601)
194.18246

>  <Cat> (1,601)
S5047

>  <Name> (1,601)
Methyl ¦Á-D-mannopyranoside

>  <Synonyms> (1,601)
N/A

>  <Target> (1,601)
Others

>  <Form> (1,601)
free base

>  <CAS> (1,601)
617-04-9

>  <URL> (1,601)
http://selleckchem.com/products/methyl-alpha-d-mannopyranoside.html

$$$$
S5055 Milbemycin Oxime.cdx
csChFnd80/07282111202D

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A   36
R
A   44
R=CH3(80%);R=CH2CH3(20%)
M  END
>  <Mol_ID> (1,602)
3612

>  <Formula> (1,602)
C30H40NO7R2

>  <MolWeight> (1,602)
526.6411

>  <Cat> (1,602)
S5055

>  <Name> (1,602)
Milbemycin Oxime

>  <Synonyms> (1,602)
N/A

>  <Target> (1,602)
Anti-infection

>  <CAS> (1,602)
129496-10-2

>  <URL> (1,602)
http://selleckchem.com/products/milbemycin-oxime.html

$$$$
S5070 Mupirocin calcium.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,603)
3615

>  <Formula> (1,603)
C52H90CaO20

>  <MolWeight> (1,603)
1075.337

>  <Cat> (1,603)
S5070

>  <Name> (1,603)
Mupirocin calcium

>  <Synonyms> (1,603)
pseudomonic acid A

>  <Target> (1,603)
Anti-infection

>  <Form> (1,603)
calcium salt dihydrate

>  <CAS> (1,603)
115074-43-6

>  <URL> (1,603)
http://selleckchem.com/products/mupirocin-calcium.html

$$$$
S5083 Lentinan.cdx
csChFnd80/07282111202D

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A   80
n
A   81
n
M  END
>  <Mol_ID> (1,604)
3617

>  <Formula> (1,604)
C42H70O35R2

>  <MolWeight> (1,604)
1134.9842

>  <Cat> (1,604)
S5083

>  <Name> (1,604)
Lentinan

>  <Synonyms> (1,604)
A823605, Bromoduline

>  <Target> (1,604)
Immunology & Inflammation related

>  <CAS> (1,604)
37339-90-5

>  <URL> (1,604)
http://selleckchem.com/products/lentinan.html

$$$$
S5086 p-Anisaldehyde.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,605)
3619

>  <Formula> (1,605)
C8H8O2

>  <MolWeight> (1,605)
136.14792

>  <Cat> (1,605)
S5086

>  <Name> (1,605)
p-Anisaldehyde

>  <Synonyms> (1,605)
4-Methoxybenzaldehyde, Anisaldehyde, Anisic aldehyde, P-Methoxybenzaldehyde, 4-Anisaldehyde

>  <Target> (1,605)
Anti-infection

>  <Form> (1,605)
free base

>  <CAS> (1,605)
123-11-5

>  <URL> (1,605)
http://selleckchem.com/products/p-anisaldehyde.html

$$$$
S5094 Maduramycin Ammonium.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,606)
3623

>  <Formula> (1,606)
C47H83NO17

>  <MolWeight> (1,606)
934.15842

>  <Cat> (1,606)
S5094

>  <Name> (1,606)
Maduramycin Ammonium

>  <Synonyms> (1,606)
N/A

>  <Target> (1,606)
Anti-infection

>  <CAS> (1,606)
84878-61-5

>  <URL> (1,606)
http://selleckchem.com/products/maduramycin-ammonium.html

$$$$
S5096 SulfadiMethoxine sodiuM.cdx
csChFnd80/07282111202D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,607)
3624

>  <Formula> (1,607)
C12H13N4NaO4S

>  <MolWeight> (1,607)
332.31079

>  <Cat> (1,607)
S5096

>  <Name> (1,607)
SulfadiMethoxine sodium

>  <Synonyms> (1,607)
Sulfadimethoxydiazine sodium

>  <Target> (1,607)
Anti-infection

>  <Form> (1,607)
sodium salt

>  <CAS> (1,607)
1037-50-9

>  <URL> (1,607)
http://selleckchem.com/products/sulfadiMethoxine-sodium.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,608)
3626

>  <Formula> (1,608)
C13H16N4O2

>  <MolWeight> (1,608)
260.29174

>  <Cat> (1,608)
S5200

>  <Name> (1,608)
Diaveridine

>  <Synonyms> (1,608)
AI3-23935, CCRIS-3784

>  <Target> (1,608)
DHFR

>  <Form> (1,608)
free base

>  <CAS> (1,608)
5355-16-8

>  <URL> (1,608)
http://selleckchem.com/products/diaveridine.html

$$$$
S5201 Acetylisovaleryltylosin Tartrate.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,609)
3627

>  <Formula> (1,609)
C57H93NO25

>  <MolWeight> (1,609)
1192.34002

>  <Cat> (1,609)
S5201

>  <Name> (1,609)
Acetylisovaleryltylosin Tartrate

>  <Synonyms> (1,609)
AK105039

>  <Target> (1,609)
Anti-infection

>  <Form> (1,609)
tartrate

>  <CAS> (1,609)
63428-13-7

>  <URL> (1,609)
http://selleckchem.com/products/acetylisovaleryltylosin-tartrate.html

$$$$
S5202 Quinocetone.cdx
csChFnd80/07282111202D

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   10.8976    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6868    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  4  2  0  0  0  0
  9  2  1  0  0  0  0
  2  6  1  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
 13  4  1  0  0  0  0
  6  5  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12  7  2  0  0  0  0
 11 10  2  0  0  0  0
 14 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  2  0  0  0  0
 20 15  2  0  0  0  0
 19 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,610)
3628

>  <Formula> (1,610)
C18H14N2O3

>  <MolWeight> (1,610)
306.31536

>  <Cat> (1,610)
S5202

>  <Name> (1,610)
Quinocetone

>  <Synonyms> (1,610)
N/A

>  <Target> (1,610)
Anti-infection

>  <Form> (1,610)
free base

>  <CAS> (1,610)
81810-66-4

>  <URL> (1,610)
http://selleckchem.com/products/quinocetone.html

$$$$
S5206 Benzylpenicillin potassiuM.cdx
csChFnd80/07282111202D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.7096    2.7775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7096    4.1774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0172    2.3289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3648    2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3663    4.1778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0489    4.5954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8924    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4260    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749    1.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764    5.1677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9275    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9253    4.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7783    0.6276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0241    4.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342    5.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618    3.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    6.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    6.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    5.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0929    0.6259    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,611)
3629

>  <Formula> (1,611)
C16H17KN2O4S

>  <MolWeight> (1,611)
372.48048

>  <Cat> (1,611)
S5206

>  <Name> (1,611)
Benzylpenicillin potassium

>  <Synonyms> (1,611)
Penicillin G potassium

>  <Target> (1,611)
Anti-infection

>  <Form> (1,611)
potassium salt

>  <CAS> (1,611)
113-98-4

>  <URL> (1,611)
http://selleckchem.com/products/benzylpenicillin-potassium.html

$$$$
S5208 Ciprofloxacin hydrochloride hydrate.cdx
csChFnd80/07282111202D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0623    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    6.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    2.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    5.4045    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    4.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113    6.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    0.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    1.5764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  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
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,612)
3630

>  <Formula> (1,612)
C17H21ClFN3O4

>  <MolWeight> (1,612)
385.8177432

>  <Cat> (1,612)
S5208

>  <Name> (1,612)
Ciprofloxacin hydrochloride hydrate

>  <Synonyms> (1,612)
Ciloxan, Ceprimax, Oftacilox

>  <Target> (1,612)
Anti-infection

>  <Form> (1,612)
hydrochloride hydrate

>  <CAS> (1,612)
86393-32-0

>  <URL> (1,612)
http://selleckchem.com/products/ciprofloxacin-hydrochloride-hydrate.html

$$$$
S5209 Enoxacin Sesquihydrate.cdx
csChFnd80/07282111202D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0541    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    4.8912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9054    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7092    0.4160    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
  5 24  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (1,613)
3631

>  <Formula> (1,613)
C15H17FN4O3R

>  <MolWeight> (1,613)
320.3188832

>  <Cat> (1,613)
S5209

>  <Name> (1,613)
Enoxacin Sesquihydrate

>  <Synonyms> (1,613)
Enoxacin hydrate

>  <Target> (1,613)
Anti-infection

>  <Form> (1,613)
sesquihydrate

>  <CAS> (1,613)
84294-96-2

>  <URL> (1,613)
http://selleckchem.com/products/enoxacin-sesquihydrate.html

$$$$
S5210 Sulfamethazine Sodium Salt.cdx
csChFnd80/07282111202D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 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    5.6000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,614)
3632

>  <Formula> (1,614)
C12H13N4NaO2S

>  <MolWeight> (1,614)
300.31199

>  <Cat> (1,614)
S5210

>  <Name> (1,614)
Sulfamethazine Sodium Salt

>  <Synonyms> (1,614)
Sulfadimethyldiazine Sodium Salt

>  <Target> (1,614)
Anti-infection

>  <Form> (1,614)
sodium salt 

>  <CAS> (1,614)
1981-58-4

>  <URL> (1,614)
http://selleckchem.com/products/sulfamethazine-sodium-salt.html

$$$$
S5211 4-Aminosalicylic acid.cdx
csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.1858    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    1.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    3.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    2.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,615)
3633

>  <Formula> (1,615)
C7H7NO3

>  <MolWeight> (1,615)
153.13538

>  <Cat> (1,615)
S5211

>  <Name> (1,615)
4-Aminosalicylic acid

>  <Synonyms> (1,615)
para-aminosalicylic acid, Aminosalicylic acid, 4-aminosalicylate

>  <Target> (1,615)
Anti-infection

>  <Form> (1,615)
free base

>  <CAS> (1,615)
65-49-6

>  <URL> (1,615)
http://selleckchem.com/products/4-aminosalicylic-acid.html

$$$$
S5212 Imidazolidinyl Urea.cdx
csChFnd80/07282111202D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.5537    2.3555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2950    2.9025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    3.0555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    4.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    0.6747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446    4.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    3.0537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    0.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6080    3.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8126    2.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0330    3.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8126    0.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2536    2.3500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5056    2.8844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3999    0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4068    1.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8157    4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
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 22 26  2  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,616)
3634

>  <Formula> (1,616)
C11H16N8O8

>  <MolWeight> (1,616)
388.29354

>  <Cat> (1,616)
S5212

>  <Name> (1,616)
Imidazolidinyl Urea

>  <Synonyms> (1,616)
Imidurea

>  <Target> (1,616)
Anti-infection

>  <Form> (1,616)
free base

>  <CAS> (1,616)
39236-46-9

>  <URL> (1,616)
http://selleckchem.com/products/imidazolidinyl-urea.html

$$$$
S5039 Actarit.cdx
csChFnd80/07282111202D

 14 14  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
    4.8497    2.8000    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
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 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
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  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,617)
3639

>  <Formula> (1,617)
C10H11NO3

>  <MolWeight> (1,617)
193.19924

>  <Cat> (1,617)
S5039

>  <Name> (1,617)
Actarit

>  <Synonyms> (1,617)
4-acetylaminophenylacetic acid

>  <Target> (1,617)
Immunology & Inflammation related

>  <Form> (1,617)
free base

>  <CAS> (1,617)
18699-02-0

>  <URL> (1,617)
http://selleckchem.com/products/actarit.html

$$$$
S5043 Benorylate.cdx
csChFnd80/07282111202D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    3.6373    0.7000    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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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  5 10  2  0  0  0  0
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  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,618)
3640

>  <Formula> (1,618)
C17H15NO5

>  <MolWeight> (1,618)
313.3047

>  <Cat> (1,618)
S5043

>  <Name> (1,618)
Benorylate
Benorylate

>  <Synonyms> (1,618)
Benorilate, Benoral, Benortan

>  <Target> (1,618)
Immunology & Inflammation related

>  <Form> (1,618)
free base

>  <CAS> (1,618)
5003-48-5

>  <URL> (1,618)
http://selleckchem.com/products/benorylate.html

$$$$
S5058 Revaprazan Hydrochloride.cdx
csChFnd80/07282111202D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0619    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    4.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    7.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    6.3138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4852    4.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    6.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    8.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    8.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    9.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4835    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9043    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1167    0.0027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8963    2.1106    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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  6  2  1  0  0  0  0
 10  2  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 16  5  1  0  0  0  0
  9  6  1  0  0  0  0
 22  6  1  0  0  0  0
  7  8  1  0  0  0  0
 24  8  1  0  0  0  0
 23  9  1  0  0  0  0
  9 12  2  0  0  0  0
 13 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 25 12  1  0  0  0  0
 18 14  1  0  0  0  0
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 17 15  1  0  0  0  0
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 26 23  2  0  0  0  0
 27 25  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,619)
3643

>  <Formula> (1,619)
C22H24ClFN4

>  <MolWeight> (1,619)
398.9041632

>  <Cat> (1,619)
S5058

>  <Name> (1,619)
Revaprazan Hydrochloride

>  <Synonyms> (1,619)
YH1885

>  <Target> (1,619)
Proton Pump

>  <CAS> (1,619)
178307-42-1

>  <URL> (1,619)
http://selleckchem.com/products/revaprazan-hydrochloride.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/07282111202D

 56 59  0  0  0  0  0  0  0  0999 V2000
   25.8373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,620)
3644

>  <Formula> (1,620)
C40H52Cl2N8O6

>  <MolWeight> (1,620)
811.79688

>  <Cat> (1,620)
S5062

>  <Name> (1,620)
Daclatasvir Digydrochloride

>  <Synonyms> (1,620)
N/A

>  <Target> (1,620)
HCV Protease

>  <Form> (1,620)
dihydrochloride 

>  <CAS> (1,620)
1009119-65-6

>  <URL> (1,620)
http://selleckchem.com/products/daclatasvir-digydrochloride.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/07282111202D

 34 35  0  0  0  0  0  0  0  0999 V2000
   16.9741    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,621)
3648

>  <Formula> (1,621)
C21H17ClF4N4O4

>  <MolWeight> (1,621)
500.8306928

>  <Cat> (1,621)
S5077

>  <Name> (1,621)
Regorafenib Monohydrate

>  <Synonyms> (1,621)
N/A

>  <Target> (1,621)
VEGFR,PDGFR,c-Kit,c-RET,Raf

>  <Form> (1,621)
monohydrate

>  <CAS> (1,621)
1019206-88-2

>  <URL> (1,621)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5092 Febantel.cdx
csChFnd80/07282111202D

 31 32  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,622)
3651

>  <Formula> (1,622)
C20H22N4O6S

>  <MolWeight> (1,622)
446.47688

>  <Cat> (1,622)
S5092

>  <Name> (1,622)
Febantel

>  <Synonyms> (1,622)
Rintal, Combotel, Oratel, Bay Vh 5757, Negabot Plus

>  <Target> (1,622)
Anti-infection

>  <Form> (1,622)
free base

>  <CAS> (1,622)
58306-30-2

>  <URL> (1,622)
http://selleckchem.com/products/febantel.html

$$$$
S5093 Rafoxanide.cdx
csChFnd80/07282111202D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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M  END
>  <Mol_ID> (1,623)
3652

>  <Formula> (1,623)
C19H11Cl2I2NO3

>  <MolWeight> (1,623)
626.01048

>  <Cat> (1,623)
S5093

>  <Name> (1,623)
Rafoxanide

>  <Synonyms> (1,623)
Disalan, Ranide, Flukanide, Bovanide

>  <Target> (1,623)
Anti-infection

>  <Form> (1,623)
free base

>  <CAS> (1,623)
22662-39-1

>  <URL> (1,623)
http://selleckchem.com/products/rafoxanide.html

$$$$
S5214 Imidocarb dipropionate.cdx
csChFnd80/07282111202D

 36 37  0  0  0  0  0  0  0  0999 V2000
    7.0655    4.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9152    7.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    6.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4864    3.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8558    3.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5558    4.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6191    5.2935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    7.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.2935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4835    0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9084    0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4835    2.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    0.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4885    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9134    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4885    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761    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
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  7 11  1  0  0  0  0
  4  5  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 18 22  1  0  0  0  0
  1 16  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,624)
3654

>  <Formula> (1,624)
C25H32N6O5

>  <MolWeight> (1,624)
496.55878

>  <Cat> (1,624)
S5214

>  <Name> (1,624)
Imidocarb dipropionate

>  <Synonyms> (1,624)
N/A

>  <Target> (1,624)
Anti-infection

>  <Form> (1,624)
dipropionate

>  <CAS> (1,624)
55750-06-6

>  <URL> (1,624)
http://selleckchem.com/products/Imidocarb-dipropionate.html

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/07282111202D

 25 29  0  0  0  0  0  0  0  0999 V2000
    5.7918    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    2.1001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7918    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.2675    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
    9.4292    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    4.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    6.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5835    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867    1.4888    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,625)
3657

>  <Formula> (1,625)
C19H14ClNO4

>  <MolWeight> (1,625)
355.77176

>  <Cat> (1,625)
S5249

>  <Name> (1,625)
Coptisine chloride

>  <Synonyms> (1,625)
Q-100696, NSC-119754

>  <Target> (1,625)
Others

>  <Form> (1,625)
chloride 

>  <CAS> (1,625)
6020-18-4

>  <URL> (1,625)
http://selleckchem.com/products/coptisine-chloride.html

$$$$
S5304 2-Acetylphenothiazine.cdx
csChFnd80/07282111202D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    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
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 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
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 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 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,626)
3658

>  <Formula> (1,626)
C14H11NOS

>  <MolWeight> (1,626)
241.30824

>  <Cat> (1,626)
S5304

>  <Name> (1,626)
2-Acetylphenothiazine (ML171)

>  <Synonyms> (1,626)
2-APT

>  <Target> (1,626)
NADPH-oxidase

>  <Form> (1,626)
free base

>  <CAS> (1,626)
6631-94-3

>  <URL> (1,626)
http://selleckchem.com/products/2-acetylphenothiazine-ml171.html

$$$$
S5305 2-Bromo-N-carbamoyl-3-methylbutanamide.cdx
csChFnd80/07282111202D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  3  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
    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 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,627)
3659

>  <Formula> (1,627)
C6H11BrN2O2

>  <MolWeight> (1,627)
223.06774

>  <Cat> (1,627)
S5305

>  <Name> (1,627)
Bromisoval

>  <Synonyms> (1,627)
bromovalerylurea, Isobromyl, Bromaral, BRN 1773255, 2-Bromo-N-carbamoyl-3-methylbutanamide

>  <Target> (1,627)
Others

>  <Form> (1,627)
free base

>  <CAS> (1,627)
496-67-3

>  <URL> (1,627)
http://selleckchem.com/products/bromisoval.html

$$$$
S5309 Propyphenazone.cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.2068    2.4611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    2.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    3.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145    1.3301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3473    3.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    4.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540    1.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    3.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4779    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583    3.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    5.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  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
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,628)
3660

>  <Formula> (1,628)
C14H18N2O

>  <MolWeight> (1,628)
230.30552

>  <Cat> (1,628)
S5309

>  <Name> (1,628)
Propyphenazone (4-Isopropylantipyrine)

>  <Synonyms> (1,628)
Isopropylantipyrine, Isopropyrine

>  <Target> (1,628)
Others

>  <Form> (1,628)
free base

>  <CAS> (1,628)
479-92-5

>  <URL> (1,628)
http://selleckchem.com/products/propyphenazone.html

$$$$
BGB-3111.cdx
csChFnd80/07282111202D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.7440    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7440    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9565    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1689    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1689    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9565    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5316    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3813    1.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5938    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8062    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0187    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0187    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8062    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5938    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853    6.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159    6.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159    5.2622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526    4.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464    7.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4257    7.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346    8.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7571    6.6877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    5.1159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1006    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    6.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Btk inhibitor 2

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BTK

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free base

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1558036-85-3

>  <URL> (1,629)
http://selleckchem.com/products/btk-inhibitor-2.html

$$$$
kira6.cdx
csChFnd80/07282111202D

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>  <Formula> (1,630)
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>  <Name> (1,630)
kira6

>  <Synonyms> (1,630)
N/A

>  <Target> (1,630)
Others

>  <CAS> (1,630)
1589527-65-0

>  <URL> (1,630)
http://selleckchem.com/products/kira6.html

$$$$
S4851 Tafluprost.cdx
csChFnd80/07282111202D

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3664

>  <Formula> (1,631)
C25H34F2O5

>  <MolWeight> (1,631)
452.5312664

>  <Cat> (1,631)
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>  <Name> (1,631)
Tafluprost

>  <Synonyms> (1,631)
AFP-168

>  <Target> (1,631)
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>  <CAS> (1,631)
209860-87-7

>  <URL> (1,631)
http://selleckchem.com/products/tafluprost.html

$$$$
S4862 Squalene.cdx
csChFnd80/07282111202D

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>  <Formula> (1,632)
C30H50

>  <MolWeight> (1,632)
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>  <Cat> (1,632)
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>  <Name> (1,632)
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>  <Synonyms> (1,632)
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>  <Target> (1,632)
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>  <Form> (1,632)
free base

>  <CAS> (1,632)
 111-02-4

>  <URL> (1,632)
http://selleckchem.com/products/squalene.html

$$$$
S4941 Farnesol.cdx
csChFnd80/07282111202D

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  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,633)
3668

>  <Formula> (1,633)
C15H26O

>  <MolWeight> (1,633)
222.36634

>  <Cat> (1,633)
S4941

>  <Name> (1,633)
Farnesol

>  <Synonyms> (1,633)
N/A

>  <Target> (1,633)
Others

>  <Form> (1,633)
free base

>  <CAS> (1,633)
4602-84-0

>  <URL> (1,633)
http://selleckchem.com/products/farnesol.html

$$$$
S4970 Nerol.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,634)
3672

>  <Formula> (1,634)
C10H18O

>  <MolWeight> (1,634)
154.24932

>  <Cat> (1,634)
S4970

>  <Name> (1,634)
Nerol

>  <Synonyms> (1,634)
Cis-Geraniol, Neryl alcohol

>  <Target> (1,634)
Others

>  <Form> (1,634)
free base

>  <CAS> (1,634)
106-25-2

>  <URL> (1,634)
http://selleckchem.com/products/nerol.html

$$$$
BMS-935177.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,635)
3674

>  <Formula> (1,635)
C31H26N4O3

>  <MolWeight> (1,635)
502.56314

>  <Cat> (1,635)
S8348

>  <Name> (1,635)
BMS-935177

>  <Synonyms> (1,635)
N/A

>  <Target> (1,635)
BTK,Trk receptor,c-RET

>  <Form> (1,635)
free base

>  <CAS> (1,635)
1231889-53-4

>  <URL> (1,635)
http://selleckchem.com/products/bms-935177.html

$$$$
S4962 Agmatine sulfate.cdx
csChFnd80/07282111202D

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    4.8497    4.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7348    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
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,636)
3680

>  <Formula> (1,636)
C5H16N4O4S

>  <MolWeight> (1,636)
228.26994

>  <Cat> (1,636)
S4962

>  <Name> (1,636)
Agmatine sulfate

>  <Synonyms> (1,636)
N/A

>  <Target> (1,636)
NOS

>  <CAS> (1,636)
2482-00-0

>  <URL> (1,636)
http://selleckchem.com/products/agmatine-sulfate.html

$$$$
AS1517499.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,637)
3683

>  <Formula> (1,637)
C20H20ClN5O2

>  <MolWeight> (1,637)
397.8581

>  <Cat> (1,637)
S8685

>  <Name> (1,637)
AS1517499

>  <Synonyms> (1,637)
N/A

>  <Target> (1,637)
STAT

>  <Form> (1,637)
free base

>  <CAS> (1,637)
919486-40-1

>  <URL> (1,637)
http://selleckchem.com/products/as1517499.html

$$$$
S5018 Mebhydrolin napadisylate.cdx
csChFnd80/07282111202D

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>  <Name> (1,638)
Mebhydrolin napadisylate

>  <Synonyms> (1,638)
Diazoline, Diazolin, Incidal, Omeril

>  <Target> (1,638)
Histamine Receptor

>  <Form> (1,638)
salt

>  <CAS> (1,638)
6153-33-9

>  <URL> (1,638)
http://selleckchem.com/products/mebhydrolin-napadisylate.html

$$$$
S5044 Isoxepac.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,639)
3694

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C16H12O4

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268.26408

>  <Cat> (1,639)
S5044

>  <Name> (1,639)
Isoxepac

>  <Synonyms> (1,639)
N/A

>  <Target> (1,639)
Immunology & Inflammation related

>  <Form> (1,639)
free base

>  <CAS> (1,639)
55453-87-7

>  <URL> (1,639)
http://selleckchem.com/products/isoxepac.html

$$$$
S5046 Clonixin.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,640)
3695

>  <Formula> (1,640)
C13H11ClN2O2

>  <MolWeight> (1,640)
262.69164

>  <Cat> (1,640)
S5046

>  <Name> (1,640)
Clonixin

>  <Synonyms> (1,640)
Clonixic acid

>  <Target> (1,640)
Immunology & Inflammation related

>  <Form> (1,640)
free base

>  <CAS> (1,640)
 17737-65-4

>  <URL> (1,640)
http://selleckchem.com/products/clonixin.html

$$$$
RAF709.cdx
csChFnd80/07282111202D

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>  <Name> (1,641)
RAF709

>  <Synonyms> (1,641)
N/A

>  <Target> (1,641)
Raf

>  <Form> (1,641)
free base

>  <CAS> (1,641)
1628838-42-5

>  <URL> (1,641)
http://selleckchem.com/products/raf709.html

$$$$
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M  END
>  <Mol_ID> (1,642)
3700

>  <Formula> (1,642)
C20H21N7O6S2

>  <MolWeight> (1,642)
519.55404

>  <Cat> (1,642)
S5081

>  <Name> (1,642)
Ceforanide

>  <Synonyms> (1,642)
N/A

>  <Target> (1,642)
Anti-infection

>  <Form> (1,642)
free base

>  <CAS> (1,642)
60925-61-3

>  <URL> (1,642)
http://selleckchem.com/products/ceforanide.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/07282111202D

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   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,643)
3703

>  <Formula> (1,643)
C20H20N8Na2O5

>  <MolWeight> (1,643)
498.40294

>  <Cat> (1,643)
S5097

>  <Name> (1,643)
Methotrexate disodium

>  <Synonyms> (1,643)
N/A

>  <Target> (1,643)
DHFR,Dehydrogenase

>  <Form> (1,643)
disodium salt

>  <CAS> (1,643)
7413-34-5

>  <URL> (1,643)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,644)
3709

>  <Formula> (1,644)
C10H13FN2O5

>  <MolWeight> (1,644)
260.2190232

>  <Cat> (1,644)
S5307

>  <Name> (1,644)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Synonyms> (1,644)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Target> (1,644)
HCV Protease

>  <Form> (1,644)
free base

>  <CAS> (1,644)
863329-66-2

>  <URL> (1,644)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/07282111202D

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 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,648)
3714

>  <Formula> (1,648)
C30H32O9

>  <MolWeight> (1,648)
536.56968

>  <Cat> (1,648)
S3880

>  <Name> (1,648)
Schisantherin A

>  <Synonyms> (1,648)
Gomisin C, Schisanwilsonin H, Arisanschinin K

>  <Target> (1,648)
OX Receptor

>  <Form> (1,648)
free base

>  <CAS> (1,648)
58546-56-8

>  <URL> (1,648)
http://selleckchem.com/products/schisantherin-a.html

$$$$
S5035 6-AMinopenicillanic acid.cdx
csChFnd80/07282111202D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3862    2.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    4.2489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7221    2.4310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9891    2.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    4.2489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7221    4.7048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    3.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422    4.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    2.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950    0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    5.6297    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 15  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,649)
3715

>  <Formula> (1,649)
C8H12N2O3S

>  <MolWeight> (1,649)
216.25748

>  <Cat> (1,649)
S5035

>  <Name> (1,649)
 6-AMinopenicillanic acid

>  <Synonyms> (1,649)
N/A

>  <Target> (1,649)
Anti-infection

>  <Form> (1,649)
free base

>  <CAS> (1,649)
551-16-6

>  <URL> (1,649)
http://selleckchem.com/products/6-aminopenicillanic-acid.html

$$$$
S5048 Fosfomycin Disodium.cdx
csChFnd80/07282111202D

 10  8  0  0  0  0  0  0  0  0999 V2000
    3.8045    1.8981    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    1.2191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9938    3.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    2.8034    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7948    0.9394    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2083    1.2053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    2.8314    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.1954    0.9099    0.0000 Na  0  3  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
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  1  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,650)
3717

>  <Formula> (1,650)
C3H5Na2O4P

>  <MolWeight> (1,650)
182.022701

>  <Cat> (1,650)
S5048

>  <Name> (1,650)
Fosfomycin Disodium

>  <Synonyms> (1,650)
Phosphonemycin Disodium

>  <Target> (1,650)
Anti-infection

>  <CAS> (1,650)
26016-99-9

>  <URL> (1,650)
http://selleckchem.com/products/fosfomycin-disodium.html

$$$$
S5051 Pipemidic acid.cdx
csChFnd80/07282111202D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   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
    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 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    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
    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 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
    8.4870    4.2000    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
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  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 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 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
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,651)
3718

>  <Formula> (1,651)
C14H17N5O3

>  <MolWeight> (1,651)
303.31648

>  <Cat> (1,651)
S5051

>  <Name> (1,651)
Pipemidic acid

>  <Synonyms> (1,651)
Acido pipemidico 

>  <Target> (1,651)
Anti-infection

>  <Form> (1,651)
free base

>  <CAS> (1,651)
51940-44-4

>  <URL> (1,651)
http://selleckchem.com/products/pipemidic-acid.html

$$$$
S5053 Imazalil.cdx
csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8476    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.1016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0587    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    0.7036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0507    4.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.2267    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
    8.4733    4.9179    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607    5.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267    6.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    6.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    5.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  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
  9 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
 10 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 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,652)
3719

>  <Formula> (1,652)
C14H14Cl2N2O

>  <MolWeight> (1,652)
297.17976

>  <Cat> (1,652)
S5053

>  <Name> (1,652)
Imazalil

>  <Synonyms> (1,652)
Enilconazole, chloramizole

>  <Target> (1,652)
Others

>  <Form> (1,652)
free base

>  <CAS> (1,652)
35554-44-0

>  <URL> (1,652)
http://selleckchem.com/products/imazalil.html

$$$$
S5056 Dinoprost tromethamine.cdx
csChFnd80/07282111202D

 33 32  0  0  0  0  0  0  0  0999 V2000
    2.2107    4.1880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0738    2.7935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9302    4.7497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4231    4.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    2.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1192    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    6.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483    2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    6.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    1.3710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8624    6.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0658    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8683    0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2877    6.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975    1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7127    6.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    8.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5720    0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    4.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6229    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8229    3.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0105    5.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3229    2.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0105    1.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  8  1  6  0  0  0
  3  7  1  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
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,653)
3720

>  <Formula> (1,653)
C24H45NO8

>  <MolWeight> (1,653)
475.616

>  <Cat> (1,653)
S5056

>  <Name> (1,653)
Dinoprost tromethamine

>  <Synonyms> (1,653)
Dinolytic, PGF2-alpha tham, Zinoprost, Prostin F2 alpha, Dinoprost Trometamol

>  <Target> (1,653)
Others

>  <Form> (1,653)
tromethamine

>  <CAS> (1,653)
38562-01-5

>  <URL> (1,653)
http://selleckchem.com/products/.html

$$$$
S4880 Cefathiamidine.cdx
csChFnd80/07282111202D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.3323    2.7736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3323    4.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4622    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    4.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4729    4.9792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7182    2.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4622    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    1.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    5.2659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7224    4.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9306    2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2417    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6666    0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1369    2.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    5.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    3.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3524    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5633    2.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3524    0.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    6.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  7 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
 10 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 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 20 23  1  0  0  0  0
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 23 25  2  0  0  0  0
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 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,654)
3721

>  <Formula> (1,654)
C19H28N4O6S2

>  <MolWeight> (1,654)
472.57882

>  <Cat> (1,654)
S4880

>  <Name> (1,654)
Cefathiamidine

>  <Synonyms> (1,654)
N/A

>  <Target> (1,654)
Anti-infection

>  <Form> (1,654)
free base

>  <CAS> (1,654)
33075-00-2

>  <URL> (1,654)
http://selleckchem.com/products/cefathiamidine.html

$$$$
S4890 Bifendate.cdx
csChFnd80/07282111202D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.8550    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    4.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    7.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255    7.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    7.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846    4.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    9.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    9.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    8.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4909    7.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    5.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4088    2.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2195    3.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    4.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8482   11.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529   12.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    7.1320    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
 10 19  2  0  0  0  0
 11 20  2  0  0  0  0
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 12 22  1  0  0  0  0
 13 20  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,655)
3723

>  <Formula> (1,655)
C20H18O10

>  <MolWeight> (1,655)
418.35092

>  <Cat> (1,655)
S4890

>  <Name> (1,655)
Bifendate

>  <Synonyms> (1,655)
N/A

>  <Target> (1,655)
Reverse Transcriptase

>  <Form> (1,655)
free base

>  <CAS> (1,655)
73536-69-3

>  <URL> (1,655)
http://selleckchem.com/products/bifendate.html

$$$$
S5227 Erythromycin thiocyanate.cdx
csChFnd80/07282111202D

 56 57  0  0  0  0  0  0  0  0999 V2000
    7.3290    8.4505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1271    7.7543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5678    7.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    9.8651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1271    6.3472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9105    8.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6381    8.3407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1271   10.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678   10.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290   11.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    5.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    5.6142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7519    7.6956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6381    9.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271   12.0126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3290    4.2876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6427    6.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    4.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8952    8.3847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7519    6.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7519   10.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9105   12.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290   12.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5459    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    3.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    7.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    5.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8952    9.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0094    7.6956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7519   11.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   12.0126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9105   14.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5459    2.1475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1271    2.1256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4260    8.4505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0094    6.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1234    8.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   10.5982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4260   12.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    1.4217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9531    2.1475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1615    0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    9.8651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1651    7.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    9.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6861    3.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   10.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   11.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    7.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    4.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2736   10.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6689   10.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8782   10.6230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 52  1  1  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  7  3  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 53  1  1  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
 16 11  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 13 20  1  1  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  2  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  6  0  0  0
 21 30  1  6  0  0  0
 21 28  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  2  0  0  0  0
 24 33  1  0  0  0  0
 25 34  1  0  0  0  0
 26 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  1  0  0  0
 33 40  1  0  0  0  0
 33 41  1  1  0  0  0
 33 42  1  6  0  0  0
 34 43  1  6  0  0  0
 34 40  1  0  0  0  0
 35 44  1  0  0  0  0
 35 45  1  6  0  0  0
 38 46  1  1  0  0  0
 38 44  1  0  0  0  0
 40 47  1  1  0  0  0
 41 48  1  0  0  0  0
 44 49  1  6  0  0  0
 44 50  1  1  0  0  0
 45 51  1  0  0  0  0
 54 55  3  0  0  0  0
 54 56  1  0  0  0  0
M  END
>  <Mol_ID> (1,656)
3729

>  <Formula> (1,656)
C38H68N2O13S

>  <MolWeight> (1,656)
793.01712

>  <Cat> (1,656)
S5227

>  <Name> (1,656)
Erythromycin thiocyanate

>  <Synonyms> (1,656)
N/A

>  <Target> (1,656)
Anti-infection

>  <Form> (1,656)
thiocyanate 

>  <CAS> (1,656)
7704-67-8

>  <URL> (1,656)
http://selleckchem.com/products/erythromycin-thiocyanate.html

$$$$
S5229 Isosorbide dinitrate.cdx
csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1387    3.3835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1387    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4563    2.9667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7807    2.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629    5.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4204    5.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    4.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866    1.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    4.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    6.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.3400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9492    6.8536    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    2.3573    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5711    8.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8496    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1433    1.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    6.1666    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  0  0  0  0
  2 18  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,657)
3731

>  <Formula> (1,657)
C6H8N2O8

>  <MolWeight> (1,657)
236.13632

>  <Cat> (1,657)
S5229

>  <Name> (1,657)
Isosorbide dinitrate

>  <Synonyms> (1,657)
Sorbide nitrate, Sorbidnitrate, Isordil, Nitrosorbide

>  <Target> (1,657)
Others

>  <Form> (1,657)
free base

>  <CAS> (1,657)
87-33-2

>  <URL> (1,657)
http://selleckchem.com/products/isosorbide-dinitrate.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/07282111202D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.0494    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,658)
3743

>  <Formula> (1,658)
C13H8O4

>  <MolWeight> (1,658)
228.20022

>  <Cat> (1,658)
S5312

>  <Synonyms> (1,658)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (1,658)
Autophagy

>  <Form> (1,658)
free base

>  <CAS> (1,658)
1143-70-0

>  <URL> (1,658)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/07282111202D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,659)
3745

>  <Formula> (1,659)
C26H27N3O5S

>  <MolWeight> (1,659)
493.57468

>  <Cat> (1,659)
S5402

>  <Synonyms> (1,659)
N/A

>  <Target> (1,659)
HCV Protease

>  <Form> (1,659)
free base

>  <CAS> (1,659)
1132935-63-7

>  <URL> (1,659)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5332 Cefquinome sulfate.cdx
csChFnd80/07282111202D

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   12.6681    9.3472    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   13.9061    7.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7385    5.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5729    7.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4657   10.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2300    9.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300    7.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9291    1.3760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8993    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4993    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 39 41  2  0  0  0  0
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M  END
>  <Mol_ID> (1,660)
3749

>  <Formula> (1,660)
C23H26N6O9S3

>  <MolWeight> (1,660)
626.68234

>  <Cat> (1,660)
S5332

>  <Name> (1,660)
Cefquinome sulfate

>  <Synonyms> (1,660)
N/A

>  <Target> (1,660)
Anti-infection

>  <CAS> (1,660)
118443-89-3

>  <URL> (1,660)
http://selleckchem.com/products/cefquinome-sulfate.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/07282111202D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5663    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3020    4.4776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5166    5.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    5.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    2.6664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,661)
3752

>  <Formula> (1,661)
C12H22ClN

>  <MolWeight> (1,661)
215.76278

>  <Cat> (1,661)
S5484

>  <Name> (1,661)
Rimantadine Hydrochloride

>  <Synonyms> (1,661)
N/A

>  <Target> (1,661)
DNA/RNA Synthesis

>  <Form> (1,661)
hydrochloride 

>  <CAS> (1,661)
1501-84-4

>  <URL> (1,661)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5215 Abacavir.cdx
csChFnd80/07282111202D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.8365    7.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4170    7.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (1,662)
3753

>  <Formula> (1,662)
C14H18N6O

>  <MolWeight> (1,662)
286.33232

>  <Cat> (1,662)
S5215

>  <Name> (1,662)
Abacavir

>  <Synonyms> (1,662)
N/A

>  <Target> (1,662)
Reverse Transcriptase

>  <Form> (1,662)
free base

>  <CAS> (1,662)
136470-78-5

>  <URL> (1,662)
http://selleckchem.com/products/abacavir.html

$$$$
S5252 Ozagrel sodium.cdx
csChFnd80/07282111202D

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   13.4074    2.1106    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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   11.9137    2.1134    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    5.8549    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    0.6981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,663)
3755

>  <Formula> (1,663)
C13H11N2NaO2

>  <MolWeight> (1,663)
250.22841

>  <Cat> (1,663)
S5252

>  <Name> (1,663)
Ozagrel sodium

>  <Synonyms> (1,663)
KCT-0809, Cataclot, Xanbo 

>  <Target> (1,663)
Thrombin

>  <CAS> (1,663)
189224-26-8

>  <URL> (1,663)
http://selleckchem.com/products/ozagrel-sodium.html

$$$$
S5268 Solithromycin.cdx
csChFnd80/07282111202D

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    2.4893    7.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,664)
3759

>  <Formula> (1,664)
C43H65FN6O10

>  <MolWeight> (1,664)
845.0088032

>  <Cat> (1,664)
S5268

>  <Name> (1,664)
Solithromycin

>  <Synonyms> (1,664)
CEM-101, OP-1068

>  <Target> (1,664)
Anti-infection

>  <Form> (1,664)
free base

>  <CAS> (1,664)
760981-83-7

>  <URL> (1,664)
http://selleckchem.com/products/solithromycin.html

$$$$
S5314 HTHQ.cdx
csChFnd80/07282111202D

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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,665)
3761

>  <Formula> (1,665)
C15H24O2

>  <MolWeight> (1,665)
236.34986

>  <Cat> (1,665)
S5314

>  <Name> (1,665)
HTHQ(1-O-Hexyl-2,3,5-trimethylhydroquinone)

>  <Synonyms> (1,665)
N/A

>  <Target> (1,665)
Others

>  <CAS> (1,665)
148081-72-5

>  <URL> (1,665)
http://selleckchem.com/products/hthq-1-o-hexyl-2-3-5-trimethylhydroquinone.html

$$$$
S5318 Acacetin.cdx
csChFnd80/07282111202D

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    3.6500    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,666)
3764

>  <Formula> (1,666)
C16H12O5

>  <MolWeight> (1,666)
284.26348

>  <Cat> (1,666)
S5318

>  <Name> (1,666)
Acacetin

>  <Synonyms> (1,666)
Linarigenin, 5,7-dihydroxy-4'-methoxyflavone, 4'-Methoxyapigenin

>  <Target> (1,666)
Immunology & Inflammation related

>  <Form> (1,666)
free base

>  <CAS> (1,666)
480-44-4

>  <URL> (1,666)
http://selleckchem.com/products/acacetin.html

$$$$
AZD1390.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,667)
3766

>  <Formula> (1,667)
C27H32FN5O2

>  <MolWeight> (1,667)
477.5736832

>  <Cat> (1,667)
S8680

>  <Name> (1,667)
AZD1390

>  <Synonyms> (1,667)
N/A

>  <Target> (1,667)
ATM/ATR

>  <Form> (1,667)
free base

>  <CAS> (1,667)
2089288-03-7

>  <URL> (1,667)
http://selleckchem.com/products/azd1390.html

$$$$
S5098 Gefitinib hydrochloride.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,668)
3768

>  <Formula> (1,668)
C22H25Cl2FN4O3

>  <MolWeight> (1,668)
483.3633032

>  <Cat> (1,668)
S5098

>  <Name> (1,668)
Gefitinib hydrochloride

>  <Synonyms> (1,668)
ZD1839 hydrochloride

>  <Target> (1,668)
EGFR

>  <Form> (1,668)
hydrochloride 

>  <CAS> (1,668)
184475-55-6

>  <URL> (1,668)
http://selleckchem.com/products/gefitinib-hydrochloride.html

$$$$
S5233 Fenretinide.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,669)
3769

>  <Formula> (1,669)
C26H33NO2

>  <MolWeight> (1,669)
391.54572

>  <Cat> (1,669)
S5233

>  <Name> (1,669)
Fenretinide

>  <Synonyms> (1,669)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (1,669)
Others

>  <Form> (1,669)
free base

>  <CAS> (1,669)
65646-68-6

>  <URL> (1,669)
http://selleckchem.com/products/fenretinide.html

$$$$
S5246 Entecavir.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,670)
3770

>  <Formula> (1,670)
C12H15N5O3

>  <MolWeight> (1,670)
277.2792

>  <Cat> (1,670)
S5246

>  <Name> (1,670)
Entecavir

>  <Synonyms> (1,670)
N/A

>  <Target> (1,670)
Reverse Transcriptase

>  <Form> (1,670)
free base

>  <CAS> (1,670)
142217-69-4

>  <URL> (1,670)
http://selleckchem.com/products/entecavir.html

$$$$
S5250 Darunavir.cdx
csChFnd80/07282111202D

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 12  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,671)
3771

>  <Formula> (1,671)
C27H37N3O7S

>  <MolWeight> (1,671)
547.66358

>  <Cat> (1,671)
S5250

>  <Name> (1,671)
Darunavir

>  <Synonyms> (1,671)
TMC114

>  <Target> (1,671)
HIV Protease

>  <Form> (1,671)
free base

>  <CAS> (1,671)
206361-99-1

>  <URL> (1,671)
http://selleckchem.com/products/darunavir.html

$$$$
S5261 Ufenamate.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,672)
3772

>  <Formula> (1,672)
C18H18F3NO2

>  <MolWeight> (1,672)
337.3362296

>  <Cat> (1,672)
S5261

>  <Name> (1,672)
Ufenamate

>  <Synonyms> (1,672)
Butyl flufenamate, Flufenamic acid butyl ester, fenazol

>  <Target> (1,672)
Immunology & Inflammation related

>  <Form> (1,672)
free base

>  <CAS> (1,672)
67330-25-0

>  <URL> (1,672)
http://selleckchem.com/products/ufenamate.html

$$$$
S5286 Ramatroban.cdx
csChFnd80/07282111202D

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 27 28  2  0  0  0  0
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M  END
>  <Mol_ID> (1,673)
3776

>  <Formula> (1,673)
C21H21FN2O4S

>  <MolWeight> (1,673)
416.4658432

>  <Cat> (1,673)
S5286

>  <Name> (1,673)
Ramatroban

>  <Synonyms> (1,673)
BAY u 3405

>  <Target> (1,673)
Thrombin

>  <Form> (1,673)
free base

>  <CAS> (1,673)
116649-85-5

>  <URL> (1,673)
http://selleckchem.com/products/ramatroban.html

$$$$
S5289 Ceftezole.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,674)
3777

>  <Formula> (1,674)
C13H12N8O4S3

>  <MolWeight> (1,674)
440.48058

>  <Cat> (1,674)
S5289

>  <Name> (1,674)
Ceftezole

>  <Synonyms> (1,674)
Celoslin, Falomesin

>  <Target> (1,674)
Anti-infection

>  <Form> (1,674)
free base

>  <CAS> (1,674)
26973-24-0

>  <URL> (1,674)
http://selleckchem.com/products/ceftezole.html

$$$$
S5291 Sulfisomidin.cdx
csChFnd80/07282111202D

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  2  7  2  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
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,675)
3778

>  <Formula> (1,675)
C12H14N4O2S

>  <MolWeight> (1,675)
278.33016

>  <Cat> (1,675)
S5291

>  <Name> (1,675)
sulfaisodimidine

>  <Synonyms> (1,675)
sulfamethin, sulfaisodimidine

>  <Target> (1,675)
Anti-infection

>  <Form> (1,675)
free base

>  <CAS> (1,675)
515-64-0

>  <URL> (1,675)
http://selleckchem.com/products/sulfaisodimidine.html

$$$$
S5292 Diazolidinyl urea.cdx
csChFnd80/07282111202D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0674    3.0818    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3419    3.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.7724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245    1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2867    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6224    5.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    5.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    1.4101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    0.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779    2.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9505    5.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    1.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    5.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1754    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    3.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5688    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  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  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,676)
3779

>  <Formula> (1,676)
C8H14N4O7

>  <MolWeight> (1,676)
278.21936

>  <Cat> (1,676)
S5292

>  <Name> (1,676)
Diazolidinyl urea

>  <Synonyms> (1,676)
Germall II

>  <Target> (1,676)
Anti-infection

>  <Form> (1,676)
free base

>  <CAS> (1,676)
78491-02-8

>  <URL> (1,676)
http://selleckchem.com/products/diazolidinyl-urea.html

$$$$
S5294 Cephalotin acid.cdx
csChFnd80/07282111202D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3644    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644    4.2017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5798    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9697    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9591    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5739    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8020    2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5798    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    1.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9692    5.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7791    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0145    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7922    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165    4.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2307    2.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    5.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    3.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4413    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    5.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6546    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4413    0.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    4.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    6.3137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    5.5540    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 27  1  6  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  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 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 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,677)
3781

>  <Formula> (1,677)
C16H16N2O6S2

>  <MolWeight> (1,677)
396.43804

>  <Cat> (1,677)
S5294

>  <Name> (1,677)
Cephalotin acid

>  <Synonyms> (1,677)
N/A

>  <Target> (1,677)
Anti-infection

>  <Form> (1,677)
free base

>  <CAS> (1,677)
153-61-7

>  <URL> (1,677)
http://selleckchem.com/products/cephalotin-acid.html

$$$$
S5295 Lincomycin Hydrochloride Monohydrate.cdx
csChFnd80/07282111202D

 29 28  0  0  0  0  0  0  0  0999 V2000
    8.8806    4.2899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6526    4.9716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0885    4.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8604    2.9067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4498    4.2899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    6.3748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2962    4.2650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0732    2.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6426    2.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    4.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8906    7.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649    7.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2811    2.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5290    4.9465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0431    0.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595    4.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2923    6.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4990    2.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5139    6.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416    4.9064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.6663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8694    3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    1.2831    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
   16.5142    2.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5871    4.7065    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  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  8 15  1  1  0  0  0
  8 13  1  0  0  0  0
 16 10  1  6  0  0  0
 10 17  2  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  1  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,678)
3782

>  <Formula> (1,678)
C18H37ClN2O7S

>  <MolWeight> (1,678)
461.01358

>  <Cat> (1,678)
S5295

>  <Name> (1,678)
Lincomycin Hydrochloride Monohydrate

>  <Synonyms> (1,678)
N/A

>  <Target> (1,678)
Anti-infection

>  <Form> (1,678)
hydrochloride, hydrate

>  <CAS> (1,678)
7179-49-9

>  <URL> (1,678)
http://selleckchem.com/products/lincomycin-hydrochloride-monohydrate.html

$$$$
S5296 Cephradine monohydrate.cdx
csChFnd80/07282111202D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.7829    2.9324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7860    4.3321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3837    2.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3863    4.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0017    5.0287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    1.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2078    2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9879    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010    5.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2120    4.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4181    2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480    4.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    5.9708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6800    3.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    5.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298    7.3226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    6.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    3.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    6.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    5.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
  3  5  1  0  0  0  0
  8 11  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  6  0  0  0
M  END
>  <Mol_ID> (1,679)
3783

>  <Formula> (1,679)
C16H21N3O5S

>  <MolWeight> (1,679)
367.42004

>  <Cat> (1,679)
S5296

>  <Name> (1,679)
Cephradine monohydrate

>  <Synonyms> (1,679)
N/A

>  <Target> (1,679)
Anti-infection

>  <Form> (1,679)
hydrate 

>  <CAS> (1,679)
75975-70-1

>  <URL> (1,679)
http://selleckchem.com/products/cephradine-monohydrate.html

$$$$
S5298 Amoxicillin trihydrate.cdx
csChFnd80/07282111202D

 29 28  0  0  0  0  0  0  0  0999 V2000
   17.2020    7.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1920    6.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7536    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5718    3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6081    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6162    4.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7439    2.5076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4144    2.9461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1883    1.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0089    2.9576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0189    1.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6658    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6759    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0382    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3236    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9612    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090    3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3336    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3124    3.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4205    4.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0258    4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0359    5.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5626    6.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   19.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  2  0  0  0  0
 12 22  2  0  0  0  0
  3 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,680)
3785

>  <Formula> (1,680)
C16H25N3O8S

>  <MolWeight> (1,680)
419.45

>  <Cat> (1,680)
S5298

>  <Name> (1,680)
Amoxicillin trihydrate

>  <Synonyms> (1,680)
Amoxil trihydrate, Amoxipen trihydrate, Moxaline trihydrate 

>  <Target> (1,680)
Anti-infection

>  <Form> (1,680)
trihydrate

>  <CAS> (1,680)
61336-70-7

>  <URL> (1,680)
http://selleckchem.com/products/amoxicillin-trihydrate.html

$$$$
S5299 Tosufloxacin p-Toluenesulfonate Hydrate.cdx
csChFnd80/07282111202D

 41 43  0  0  0  0  0  0  0  0999 V2000
    7.2454   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   13.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    8.2181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   12.4181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   10.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    8.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    5.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951   11.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827   13.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    9.1472    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0924    7.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    4.0183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316    2.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    2.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    1.3998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3568    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 26 29  1  0  0  0  0
  7 12  1  0  0  0  0
  9 14  1  0  0  0  0
 18 23  2  0  0  0  0
 26 27  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 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
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 31 36  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,681)
3786

>  <Formula> (1,681)
C26H25F3N4O7S

>  <MolWeight> (1,681)
594.5595096

>  <Cat> (1,681)
S5299

>  <Name> (1,681)
Tosufloxacin p-Toluenesulfonate Hydrate

>  <Synonyms> (1,681)
Tosufloxacin Tosylate Hydrate, T-3262 Tosylate Hydrate

>  <Target> (1,681)
Anti-infection

>  <Form> (1,681)
4-methylbenzenesulfonate, hy

>  <CAS> (1,681)
1400591-39-0

>  <URL> (1,681)
http://selleckchem.com/products/tosufloxacin-p-toluenesulfonate-hydrate.html

$$$$
S5331 Ceftezole sodium.cdx
csChFnd80/07282111202D

 30 32  0  0  0  0  0  0  0  0999 V2000
   11.9891    0.0270    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.3455    2.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5343    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648    2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7551    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5352    4.9111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3303    4.1980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9303    4.1829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9456    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5343    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7376    0.0053    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.9542    2.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1758    2.8331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.6895    2.6769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3883    2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    0.7473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8638    0.4185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5971    1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9404    5.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978    4.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172    3.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    5.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    5.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    6.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    4.3088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556    1.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    5.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 10  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
 15 19  1  0  0  0  0
 14 16  1  0  0  0  0
 13 14  1  0  0  0  0
  4 13  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  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
 24 28  1  0  0  0  0
 23 24  1  0  0  0  0
 20 21  1  0  0  0  0
  8 20  1  1  0  0  0
  9 29  2  0  0  0  0
  7 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,682)
3787

>  <Formula> (1,682)
C13H11N8NaO4S3

>  <MolWeight> (1,682)
462.46241

>  <Cat> (1,682)
S5331

>  <Name> (1,682)
Ceftezole sodium

>  <Synonyms> (1,682)
Celoslin sodium, Falomesin sodium

>  <Target> (1,682)
Anti-infection

>  <Form> (1,682)
sodium salt 

>  <CAS> (1,682)
41136-22-5 

>  <URL> (1,682)
http://selleckchem.com/products/ceftezole-sodium.html

$$$$
S5333 Sulbenicillin Sodium.cdx
csChFnd80/07282111202D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.5848    2.9222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5848    4.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9219    2.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1651    2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651    4.3033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9072    4.7359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7289    3.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4177    1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    1.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1927    5.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4940    0.0488    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.8424    0.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    5.9563    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4180    3.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2173    7.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    5.5517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    8.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    5.1667    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1382    6.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    4.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9353    8.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    9.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   10.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0934    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.2478    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.3642    5.7002    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  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  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
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,683)
3788

>  <Formula> (1,683)
C16H16N2Na2O7S2

>  <MolWeight> (1,683)
458.41698

>  <Cat> (1,683)
S5333

>  <Name> (1,683)
Sulbenicillin Sodium

>  <Synonyms> (1,683)
Sulfocillin, Sulfobenzylpenicillin

>  <Target> (1,683)
Anti-infection

>  <Form> (1,683)
sodium salt

>  <CAS> (1,683)
28002-18-8 

>  <URL> (1,683)
http://selleckchem.com/products/sulbenicillin-sodium.html

$$$$
S5343 Vanillic acid.cdx
csChFnd80/07282111202D

 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> (1,684)
3795

>  <Formula> (1,684)
C8H8O4

>  <MolWeight> (1,684)
168.14672

>  <Cat> (1,684)
S5343

>  <Name> (1,684)
Vanillic acid

>  <Synonyms> (1,684)
4-hydroxy-3-methoxybenzoic acid

>  <Target> (1,684)
Others

>  <Form> (1,684)
free base

>  <CAS> (1,684)
121-34-6

>  <URL> (1,684)
http://selleckchem.com/products/vanillic-acid.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/07282111202D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  3  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
    6.7622    3.6876    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
    5.3622    6.1124    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    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 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
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,685)
3797

>  <Formula> (1,685)
C15H26O

>  <MolWeight> (1,685)
222.36634

>  <Cat> (1,685)
S5345

>  <Name> (1,685)
Nerolidol

>  <Synonyms> (1,685)
Peruviol

>  <Target> (1,685)
Others

>  <Form> (1,685)
free base

>  <CAS> (1,685)
7212-44-4

>  <URL> (1,685)
http://selleckchem.com/products/nerolidol.html

$$$$
S5420 Clindamycin alcoholate.cdx
csChFnd80/07282111202D

 30 29  0  0  0  0  0  0  0  0999 V2000
    8.9564    6.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9503    5.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1738    7.1276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3791    5.0258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3794    6.4225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7451    7.1312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3155    7.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5336    6.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1617    4.3277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8331    6.9856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    6.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8799    5.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155    8.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    5.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7451    8.5279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1589    2.9221    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    4.7546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5880    4.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1742    8.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6026    7.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    8.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338    9.2296    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3670    2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    9.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    3.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694    1.7434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9564    7.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3 19  1  6  0  0  0
  4  5  1  0  0  0  0
  4 18  1  1  0  0  0
  9  4  1  0  0  0  0
  5 20  1  6  0  0  0
  6  8  1  6  0  0  0
 15  6  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  6  0  0  0
 13  7  2  0  0  0  0
  9 16  1  1  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 21 10  1  0  0  0  0
 14 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 15 22  1  1  0  0  0
 25 15  1  0  0  0  0
 24 16  1  0  0  0  0
 17 23  1  1  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
  1 29  1  1  0  0  0
M  END
>  <Mol_ID> (1,686)
3801

>  <Formula> (1,686)
C18H36Cl2N2O6S

>  <MolWeight> (1,686)
479.45924

>  <Cat> (1,686)
S5420

>  <Name> (1,686)
Clindamycin alcoholate

>  <Synonyms> (1,686)
N/A

>  <Target> (1,686)
Anti-infection

>  <Form> (1,686)
hydrochloride, monohydrate

>  <CAS> (1,686)
58207-19-5

>  <URL> (1,686)
http://selleckchem.com/products/clindamycin-alcoholate.html

$$$$
S5421 Fluoroquinolonic Acid.cdx
csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8876    2.6138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    4.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    4.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876    5.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    5.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    5.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876    6.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    4.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5753    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5612    4.7332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    6.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4174    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  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  8  1  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,687)
3802

>  <Formula> (1,687)
C13H9ClFNO3

>  <MolWeight> (1,687)
281.6668632

>  <Cat> (1,687)
S5421

>  <Name> (1,687)
Fluoroquinolonic Acid

>  <Synonyms> (1,687)
Ciprofloxacin Impurity A, Q-Acid 

>  <Target> (1,687)
Anti-infection

>  <Form> (1,687)
free base

>  <CAS> (1,687)
86393-33-1

>  <URL> (1,687)
http://selleckchem.com/products/fluoroquinolonic-acid.html

$$$$
S5447 Triprolidine hydrochloride monohydrate.cdx
csChFnd80/07282111202D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6234    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    6.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    3.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    7.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    5.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    8.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    6.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    6.3065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4159    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5100    6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945    7.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0921    2.3496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9065    0.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  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
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,688)
3806

>  <Formula> (1,688)
C19H25ClN2O

>  <MolWeight> (1,688)
332.8676

>  <Cat> (1,688)
S5447

>  <Name> (1,688)
Triprolidine Hydrochloride

>  <Synonyms> (1,688)
N/A

>  <Target> (1,688)
Histamine Receptor

>  <Form> (1,688)
hydrochloride, hydrate

>  <CAS> (1,688)
6138-79-0

>  <URL> (1,688)
http://selleckchem.com/products/triprolidine-hydrochloride.html

$$$$
S5479 Cloperastine hydrochloride.cdx
csChFnd80/07282111202D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6526    2.8106    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8649    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    4.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    2.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    7.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.0276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    6.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    8.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    7.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3025    9.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    8.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5455    3.3321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,689)
3808

>  <Formula> (1,689)
C20H25Cl2NO

>  <MolWeight> (1,689)
366.3246

>  <Cat> (1,689)
S5479

>  <Name> (1,689)
Cloperastine hydrochloride

>  <Synonyms> (1,689)
HT-11 hydrochloride

>  <Target> (1,689)
Histamine Receptor

>  <Form> (1,689)
hydrochloride 

>  <CAS> (1,689)
14984-68-0

>  <URL> (1,689)
http://selleckchem.com/products/cloperastine-hydrochloride.html

$$$$
S5492 Econazole.cdx
csChFnd80/07282111202D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.7835    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,690)
3810

>  <Formula> (1,690)
C18H15Cl3N2O

>  <MolWeight> (1,690)
381.6835

>  <Cat> (1,690)
S5492

>  <Name> (1,690)
Econazole

>  <Synonyms> (1,690)
N/A

>  <Target> (1,690)
Anti-infection

>  <Form> (1,690)
free base

>  <CAS> (1,690)
27220-47-9

>  <URL> (1,690)
http://selleckchem.com/products/econazole.html

$$$$
S5498 Betahistine mesylate.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,691)
3812

>  <Formula> (1,691)
C10H20N2O6S2

>  <MolWeight> (1,691)
328.4056

>  <Cat> (1,691)
S5498

>  <Name> (1,691)
Betahistine mesylate

>  <Synonyms> (1,691)
N/A

>  <Target> (1,691)
Histamine Receptor

>  <Form> (1,691)
dimethanesulfonate 

>  <CAS> (1,691)
54856-23-4

>  <URL> (1,691)
http://selleckchem.com/products/betahistine-mesylate.html

$$$$
S5499 Amantadine.cdx
csChFnd80/07282111202D

 11 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,692)
3813

>  <Formula> (1,692)
C10H17N

>  <MolWeight> (1,692)
151.24868

>  <Cat> (1,692)
S5499

>  <Name> (1,692)
Amantadine

>  <Synonyms> (1,692)
1-Adamantanamine, 1-Adamantylamine, 1-Aminoadamantane

>  <Target> (1,692)
Anti-infection

>  <Form> (1,692)
free base

>  <CAS> (1,692)
768-94-5

>  <URL> (1,692)
http://selleckchem.com/products/amantadine.html

$$$$
S5515 Penicillin G Procaine.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,693)
3816

>  <Formula> (1,693)
C29H40N4O7S

>  <MolWeight> (1,693)
588.7155

>  <Cat> (1,693)
S5515

>  <Name> (1,693)
Penicillin G Procaine

>  <Synonyms> (1,693)
Procaine benzylpenicillin

>  <Target> (1,693)
Anti-infection

>  <Form> (1,693)
salt

>  <CAS> (1,693)
6130-64-9

>  <URL> (1,693)
http://selleckchem.com/products/penicillin-g-procaine.html

$$$$
S5520 Phenidone.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,694)
3817

>  <Formula> (1,694)
C9H10N2O

>  <MolWeight> (1,694)
162.1885

>  <Cat> (1,694)
S5520

>  <Name> (1,694)
Phenidone

>  <Synonyms> (1,694)
1-phenyl-3-pyrazolidinone

>  <Target> (1,694)
COX,Lipoxygenase

>  <Form> (1,694)
free base

>  <CAS> (1,694)
92-43-3

>  <URL> (1,694)
http://selleckchem.com/products/phenidone.html

$$$$
ISO-1.cdx
csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
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3824

>  <Formula> (1,695)
C12H13NO4

>  <MolWeight> (1,695)
235.23592

>  <Cat> (1,695)
S7732

>  <Name> (1,695)
ISO-1

>  <Synonyms> (1,695)
N/A

>  <Target> (1,695)
Immunology & Inflammation related

>  <Form> (1,695)
free base

>  <CAS> (1,695)
478336-92-4

>  <URL> (1,695)
http://selleckchem.com/products/iso-1.html

$$$$
PK11007.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,696)
3825

>  <Formula> (1,696)
C6H5ClN2O4S

>  <MolWeight> (1,696)
236.6329

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S8728

>  <Name> (1,696)
PK11007

>  <Synonyms> (1,696)
N/A

>  <Target> (1,696)
p53

>  <Form> (1,696)
free base

>  <CAS> (1,696)
38275-34-2

>  <URL> (1,696)
http://selleckchem.com/products/pk11007.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,697)
3827

>  <Formula> (1,697)
C21H28O2

>  <MolWeight> (1,697)
312.44582

>  <Cat> (1,697)
S3792

>  <Name> (1,697)
Guggulsterone E&Z

>  <Synonyms> (1,697)
N/A

>  <Target> (1,697)
FXR

>  <Form> (1,697)
free base

>  <CAS> (1,697)
95975-55-6

>  <URL> (1,697)
http://selleckchem.com/products/guggulsterone.html

$$$$
S3805 Stevioside.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,698)
3828

>  <Formula> (1,698)
C38H60O18

>  <MolWeight> (1,698)
804.8722

>  <Cat> (1,698)
S3805

>  <Name> (1,698)
Stevioside

>  <Synonyms> (1,698)
N/A

>  <Target> (1,698)
Others

>  <Form> (1,698)
free base

>  <CAS> (1,698)
57817-89-7

>  <URL> (1,698)
http://selleckchem.com/products/stevioside.html

$$$$
S4590 Dithranol.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,699)
3830

>  <Formula> (1,699)
C14H10O3

>  <MolWeight> (1,699)
226.2274

>  <Cat> (1,699)
S4590

>  <Name> (1,699)
Dithranol

>  <Synonyms> (1,699)
Anthralin; cignoline; 1,8,9-trihydroxyanthracene

>  <Target> (1,699)
Others

>  <Form> (1,699)
free base

>  <CAS> (1,699)
1143-38-0

>  <URL> (1,699)
http://selleckchem.com/products/dithranol.html

$$$$
S4833 Cefoxitin sodium.cdx
csChFnd80/07282111202D

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   12.8142    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2041    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 29  1  6  0  0  0
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  7 12  1  0  0  0  0
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 11 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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 16 20  1  0  0  0  0
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 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
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 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,700)
3831

>  <Formula> (1,700)
C16H16N3NaO7S2

>  <MolWeight> (1,700)
449.43391

>  <Cat> (1,700)
S4833

>  <Name> (1,700)
Cefoxitin sodium

>  <Synonyms> (1,700)
N/A

>  <Target> (1,700)
Anti-infection

>  <Form> (1,700)
sodium salt

>  <CAS> (1,700)
33564-30-6

>  <URL> (1,700)
http://selleckchem.com/products/cefoxitin-sodium.html

$$$$
S4845 Rabeprazole.cdx
csChFnd80/07282111202D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4344    3.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    3.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    3.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    1.3239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0136    1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6923    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 17  1  0  0  0  0
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 16 20  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
M  END
>  <Mol_ID> (1,701)
3832

>  <Formula> (1,701)
C18H21N3O3S

>  <MolWeight> (1,701)
359.44264

>  <Cat> (1,701)
S4845

>  <Name> (1,701)
Rabeprazole

>  <Synonyms> (1,701)
N/A

>  <Target> (1,701)
Proton Pump

>  <Form> (1,701)
free base

>  <CAS> (1,701)
117976-89-3

>  <URL> (1,701)
http://selleckchem.com/products/rabeprazole.html

$$$$
S4846 Meropenem Trihydrate.cdx
csChFnd80/07282111202D

 31 30  0  0  0  0  0  0  0  0999 V2000
   11.7775    2.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7757    4.1517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1096    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3791    2.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3758    4.1475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1067    4.5859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9310    3.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5442    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3891    1.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9758    4.1475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5374    5.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3310    3.4564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8965    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2764    5.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4631    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7761    3.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5061    1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6358    1.9962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8497    0.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0351    2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6949    3.2770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7745    0.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0941    3.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9554    4.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5546    5.5292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   24.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   15.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  6  7  1  0  0  0  0
  7 12  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
 10 16  1  1  0  0  0
 17 12  1  1  0  0  0
 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  5 27  1  1  0  0  0
  2 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,702)
3833

>  <Formula> (1,702)
C17H31N3O8S

>  <MolWeight> (1,702)
437.50834

>  <Cat> (1,702)
S4846

>  <Name> (1,702)
Meropenem Trihydrate

>  <Synonyms> (1,702)
N/A

>  <Target> (1,702)
Anti-infection

>  <Form> (1,702)
trihydrate 

>  <CAS> (1,702)
119478-56-7

>  <URL> (1,702)
http://selleckchem.com/products/meropenem-trihydrate.html

$$$$
S4850 Flucloxacillin sodium.cdx
csChFnd80/07282111202D

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.8576    5.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8576    3.7026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1894    5.5683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4455    5.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455    3.7026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1894    3.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0390    4.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5855    6.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    6.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    2.7152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3306    5.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3592    3.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037    7.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9459    7.2388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1549    3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    4.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    1.3319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    0.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7324    6.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    4.6613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    5.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3604    6.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8288    2.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    7.2872    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
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  2 31  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
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 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,703)
3834

>  <Formula> (1,703)
C19H16ClFN3NaO5S

>  <MolWeight> (1,703)
475.8536132

>  <Cat> (1,703)
S4850

>  <Name> (1,703)
Flucloxacillin sodium

>  <Synonyms> (1,703)
floxacillin sodium

>  <Target> (1,703)
Anti-infection

>  <Form> (1,703)
sodium salt 

>  <CAS> (1,703)
1847-24-1

>  <URL> (1,703)
http://selleckchem.com/products/flucloxacillin-sodium.html

$$$$
S4853 Ecabet sodium.cdx
csChFnd80/07282111202D

 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
    4.8446    4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8357    7.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  7  1  0  0  0  0
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  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  0  0  0  0
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 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
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 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> (1,704)
3835

>  <Formula> (1,704)
C20H27NaO5S

>  <MolWeight> (1,704)
402.48015

>  <Cat> (1,704)
S4853

>  <Name> (1,704)
Ecabet sodium

>  <Synonyms> (1,704)
TA-2711, TA-2711E

>  <Target> (1,704)
Others

>  <Form> (1,704)
sodium salt 

>  <CAS> (1,704)
86408-72-2

>  <URL> (1,704)
http://selleckchem.com/products/ecabet-sodium.html

$$$$
S4865 Cefetamet pivoxil hydrochloride.cdx
csChFnd80/07282111202D

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 17 20  1  0  0  0  0
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 20 23  1  0  0  0  0
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 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
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 24 29  1  0  0  0  0
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 26 31  1  0  0  0  0
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 26 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,705)
3836

>  <Formula> (1,705)
C20H26ClN5O7S2

>  <MolWeight> (1,705)
548.03274

>  <Cat> (1,705)
S4865

>  <Name> (1,705)
Cefetamet pivoxil hydrochloride

>  <Synonyms> (1,705)
N/A

>  <Target> (1,705)
Anti-infection

>  <Form> (1,705)
hydrochloride 

>  <CAS> (1,705)
111696-23-2

>  <URL> (1,705)
http://selleckchem.com/products/cefetamet-pivoxil-hydrochloride.html

$$$$
S4955 Acetosyringone.cdx
csChFnd80/07282111202D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4434    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    0.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0186    2.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    4.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    4.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
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 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,706)
3838

>  <Formula> (1,706)
C10H12O4

>  <MolWeight> (1,706)
196.19988

>  <Cat> (1,706)
S4955

>  <Name> (1,706)
Acetosyringone

>  <Synonyms> (1,706)
Acetosyringenin

>  <Target> (1,706)
Others

>  <Form> (1,706)
free base

>  <CAS> (1,706)
2478-38-8

>  <URL> (1,706)
http://selleckchem.com/products/acetosyringone.html

$$$$
S4996 AN-2690.cdx
csChFnd80/07282111202D

 11 12  0  0  0  0  0  0  0  0999 V2000
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,707)
3840

>  <Formula> (1,707)
C7H6BFO2

>  <MolWeight> (1,707)
151.9307432

>  <Cat> (1,707)
S4996

>  <Name> (1,707)
Tavaborole (AN-2690)

>  <Synonyms> (1,707)
N/A

>  <Target> (1,707)
Anti-infection

>  <Form> (1,707)
free base

>  <CAS> (1,707)
174671-46-6

>  <URL> (1,707)
http://selleckchem.com/products/tavaborole-an-2690.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/07282111202D

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  6 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 20  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
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 29 30  2  0  0  0  0
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 36 37  1  0  0  0  0
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M  END
>  <Mol_ID> (1,708)
3841

>  <Formula> (1,708)
C24H24F3N5O5S3

>  <MolWeight> (1,708)
615.6680696

>  <Cat> (1,708)
S5069

>  <Name> (1,708)
Dabrafenib Mesylate

>  <Synonyms> (1,708)
GSK2118436 Mesylate

>  <Target> (1,708)
Raf

>  <Form> (1,708)
mesylate

>  <CAS> (1,708)
1195768-06-9

>  <URL> (1,708)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5322 Sodium gualenate.cdx
csChFnd80/07282111202D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.5728    5.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    3.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    5.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8677    2.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0961    7.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    7.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064    8.7146    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  1  0  0  0  0
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  3  7  1  0  0  0  0
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 12 17  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,709)
3847

>  <Formula> (1,709)
C15H17NaO3S

>  <MolWeight> (1,709)
300.34845

>  <Cat> (1,709)
S5322

>  <Name> (1,709)
Sodium gualenate

>  <Synonyms> (1,709)
Guaiazulenesulfonate sodium

>  <Target> (1,709)
Immunology & Inflammation related

>  <Form> (1,709)
sodium salt

>  <CAS> (1,709)
6223-35-4

>  <URL> (1,709)
http://selleckchem.com/products/sodium-gualenate.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/07282111202D

 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
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  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
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  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
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  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> (1,710)
3848

>  <Formula> (1,710)
C14H10F3NO5

>  <MolWeight> (1,710)
329.2281096

>  <Cat> (1,710)
S5325

>  <Name> (1,710)
Nitisinone

>  <Synonyms> (1,710)
N/A

>  <Target> (1,710)
Others

>  <Form> (1,710)
free base

>  <CAS> (1,710)
104206-65-7

>  <URL> (1,710)
http://selleckchem.com/products/nitisinone.html

$$$$
S5234 Nintedanib Ethanesulfonate Salt.cdx
csChFnd80/07282111202D

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    7.3937    3.9326    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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    6.2087    8.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    7.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4936    9.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303    8.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6378   10.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6278    9.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9801    9.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0002   11.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6947   11.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0440    3.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
  2 13  2  0  0  0  0
 15 16  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 22 27  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 31 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
  3 14  2  0  0  0  0
 12 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
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M  END
>  <Mol_ID> (1,711)
3858

>  <Formula> (1,711)
C33H39N5O7S

>  <MolWeight> (1,711)
649.75706

>  <Cat> (1,711)
S5234

>  <Name> (1,711)
Nintedanib Ethanesulfonate Salt

>  <Synonyms> (1,711)
Intedanib, BIBF 1120

>  <Target> (1,711)
VEGFR,FGFR,PDGFR

>  <Form> (1,711)
ethanesulfonate 

>  <CAS> (1,711)
656247-18-6

>  <URL> (1,711)
http://selleckchem.com/products/nintedanib-ethanesulfonate-salt.html

$$$$
S5258 Revefenacin.cdx
csChFnd80/07282111202D

 44 48  0  0  0  0  0  0  0  0999 V2000
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    2.4248    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 43  1  0  0  0  0
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 39 42  1  0  0  0  0
 35 36  1  0  0  0  0
 31 35  1  0  0  0  0
 25 27  1  0  0  0  0
 24 25  1  0  0  0  0
 17 23  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,712)
3862

>  <Formula> (1,712)
C35H43N5O4

>  <MolWeight> (1,712)
597.74702

>  <Cat> (1,712)
S5258

>  <Name> (1,712)
Revefenacin

>  <Synonyms> (1,712)
TD-4208, GSK-1160724

>  <Target> (1,712)
AChR

>  <CAS> (1,712)
864750-70-9

>  <URL> (1,712)
http://selleckchem.com/products/revefenacin.html

$$$$
S5350 Cefpodoxime proxetil.cdx
csChFnd80/07282111202D

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    2.4737    8.4497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3372    0.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5239    4.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7186    4.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1891    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9407    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181    7.7294    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
  5  1  1  0  0  0  0
 23  2  2  0  0  0  0
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 12  4  1  0  0  0  0
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 13  5  2  0  0  0  0
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 16  6  2  0  0  0  0
 17  7  1  0  0  0  0
 24  7  2  0  0  0  0
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 22  8  2  0  0  0  0
 14  9  2  0  0  0  0
 11 10  1  0  0  0  0
 25 11  2  0  0  0  0
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 29 13  1  0  0  0  0
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 18 14  1  0  0  0  0
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 27 15  1  0  0  0  0
 18 16  1  0  0  0  0
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 33 21  1  0  0  0  0
 30 22  1  0  0  0  0
 32 27  1  0  0  0  0
 31 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,713)
3866

>  <Formula> (1,713)
C21H27N5O9S2

>  <MolWeight> (1,713)
557.59718

>  <Cat> (1,713)
S5350

>  <Name> (1,713)
Cefpodoxime proxetil

>  <Synonyms> (1,713)
N/A

>  <Target> (1,713)
Anti-infection

>  <Form> (1,713)
free base

>  <CAS> (1,713)
87239-81-4

>  <URL> (1,713)
http://selleckchem.com/products/cefpodoxime-proxetil.html

$$$$
S5355 Piperaquine phosphate.cdx
csChFnd80/07282111202D

 42 46  0  0  0  0  0  0  0  0999 V2000
   14.5492    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,714)
3867

>  <Formula> (1,714)
C29H35Cl2N6O4P

>  <MolWeight> (1,714)
633.505761

>  <Cat> (1,714)
S5355

>  <Name> (1,714)
Piperaquine phosphate

>  <Synonyms> (1,714)
N/A

>  <Target> (1,714)
Anti-infection

>  <Form> (1,714)
phosphate 

>  <CAS> (1,714)
85547-56-4

>  <URL> (1,714)
http://selleckchem.com/products/piperaquine-phosphate.html

$$$$
S5359 Butoconazole.cdx
csChFnd80/07282111202D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.7834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.4834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5779    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
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  6 10  1  0  0  0  0
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  8 13  1  0  0  0  0
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  9 15  2  0  0  0  0
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 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
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 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (1,715)
3868

>  <Formula> (1,715)
C19H17Cl3N2S

>  <MolWeight> (1,715)
411.77568

>  <Cat> (1,715)
S5359

>  <Name> (1,715)
Butoconazole

>  <Synonyms> (1,715)
N/A

>  <Target> (1,715)
Anti-infection

>  <Form> (1,715)
free base

>  <CAS> (1,715)
64872-76-0

>  <URL> (1,715)
http://selleckchem.com/products/butoconazole.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/07282111202D

 32 30  0  0  0  0  0  0  0  0999 V2000
   11.8308    6.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.6979    5.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1209    4.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5023    4.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2832    6.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2174    1.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    1.9706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7063    3.9704    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.8630    5.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    2.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    4.1271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0244    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2439    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8780    0.8780    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,716)
3885

>  <Formula> (1,716)
C9H12N2Na3O15P3

>  <MolWeight> (1,716)
550.086573

>  <Cat> (1,716)
S5384

>  <Name> (1,716)
UTP, Trisodium Salt

>  <Synonyms> (1,716)
N/A

>  <Target> (1,716)
DNA/RNA Synthesis

>  <Form> (1,716)
Trisodium salt

>  <CAS> (1,716)
19817-92-6 

>  <URL> (1,716)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
S5390 N-(Hytroxymethy)micotinamide.cdx
csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4340    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    2.0947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    4.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    2.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,717)
3886

>  <Formula> (1,717)
C7H8N2O2

>  <MolWeight> (1,717)
152.15062

>  <Cat> (1,717)
S5390

>  <Name> (1,717)
N-(Hytroxymethy)micotinamide

>  <Synonyms> (1,717)
Nikomethamide, Bilamid, N-hydroxymethylnicotinamide

>  <Target> (1,717)
Anti-infection

>  <Form> (1,717)
free base

>  <CAS> (1,717)
3569-99-1

>  <URL> (1,717)
http://selleckchem.com/products/n-hytroxymethy-micotinamide.html

$$$$
S5409 Chelidamic acid hydrate.cdx
csChFnd80/07282111202D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4244    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    1.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2048    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
    1.2128    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    3.3745    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
A   14
xH2O
M  END
>  <Mol_ID> (1,718)
3890

>  <Formula> (1,718)
C7H5NO5R

>  <MolWeight> (1,718)
183.1183

>  <Cat> (1,718)
S5409

>  <Name> (1,718)
Chelidamic acid hydrate

>  <Synonyms> (1,718)
N/A

>  <Target> (1,718)
Others

>  <Form> (1,718)
hydrate

>  <CAS> (1,718)
138-60-3

>  <URL> (1,718)
http://selleckchem.com/products/chelidamic-acid-hydrate.html

$$$$
S5410 Chloramphenicol sodium succinate.cdx
csChFnd80/07282111202D

 28 27  0  0  0  0  0  0  0  0999 V2000
    7.2579    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0455    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2579    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    4.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    4.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1077    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3201    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    2.0478    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5325    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    0.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5325    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    4.9000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1493    4.9559    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  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  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  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,719)
3891

>  <Formula> (1,719)
C15H15Cl2N2NaO8

>  <MolWeight> (1,719)
445.18397

>  <Cat> (1,719)
S5410

>  <Name> (1,719)
Chloramphenicol sodium succinate

>  <Synonyms> (1,719)
N/A

>  <Target> (1,719)
Anti-infection

>  <Form> (1,719)
sodium salt

>  <CAS> (1,719)
982-57-0

>  <URL> (1,719)
http://selleckchem.com/products/chloramphenicol-sodium-succinate.html

$$$$
S5419 1,4-Cineole.cdx
csChFnd80/07282111202D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.2687    2.3659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4116    4.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    3.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1100    2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    4.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  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  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,720)
3892

>  <Formula> (1,720)
C10H18O

>  <MolWeight> (1,720)
154.24932

>  <Cat> (1,720)
S5419

>  <Name> (1,720)
1,4-Cineole

>  <Synonyms> (1,720)
Isocineole

>  <Target> (1,720)
Others

>  <Form> (1,720)
free base

>  <CAS> (1,720)
470-67-7

>  <URL> (1,720)
http://selleckchem.com/products/1-4-cineole.html

$$$$
S5428 Promazine Hydrochloride.cdx
csChFnd80/07282111202D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6536    2.8189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073    4.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142    4.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3313    1.4664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  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
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,721)
3899

>  <Formula> (1,721)
C17H21ClN2S

>  <MolWeight> (1,721)
320.88004

>  <Cat> (1,721)
S5428

>  <Name> (1,721)
Promazine hydrochloride

>  <Synonyms> (1,721)
Romtiazin hydrochloride, Sinophenin hydrochloride

>  <Target> (1,721)
Dopamine Receptor,5-HT Receptor

>  <Form> (1,721)
hydrochloride 

>  <CAS> (1,721)
53-60-1

>  <URL> (1,721)
http://selleckchem.com/products/promazine-hydrochloride.html

$$$$
S5440 Berberine Sulfate.cdx
csChFnd80/07282111202D

 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
    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
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 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> (1,722)
3910

>  <Formula> (1,722)
C20H19NO8S

>  <MolWeight> (1,722)
433.43176

>  <Cat> (1,722)
S5440

>  <Name> (1,722)
Berberine Sulfate

>  <Synonyms> (1,722)
Umbellatine Sulfate

>  <Target> (1,722)
Anti-infection

>  <Form> (1,722)
sulfate 

>  <CAS> (1,722)
633-66-9

>  <URL> (1,722)
http://selleckchem.com/products/berberine-sulfate.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/07282111202D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.5219    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    3.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7698    2.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    4.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9022    1.2346    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
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,723)
3914

>  <Formula> (1,723)
C11H12O4

>  <MolWeight> (1,723)
208.21058

>  <Cat> (1,723)
S5451

>  <Name> (1,723)
Ferulic acid methyl ester

>  <Synonyms> (1,723)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (1,723)
Immunology & Inflammation related

>  <Form> (1,723)
free base

>  <CAS> (1,723)
149567

>  <URL> (1,723)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/07282111202D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8525    3.4653    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  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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  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  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  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 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,724)
3915

>  <Formula> (1,724)
C20H14ClNO4

>  <MolWeight> (1,724)
367.78246

>  <Cat> (1,724)
S5452

>  <Name> (1,724)
Sanguinarine chloride

>  <Synonyms> (1,724)
N/A

>  <Target> (1,724)
phosphatase

>  <Form> (1,724)
chloride 

>  <CAS> (1,724)
5578-73-4

>  <URL> (1,724)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/07282111202D

 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
    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
    9.6995    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    8.4063    0.0000 C   0  0  1  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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    9.6849    9.1126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   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> (1,725)
3916

>  <Formula> (1,725)
C21H20O12

>  <MolWeight> (1,725)
464.3763

>  <Cat> (1,725)
S5453

>  <Name> (1,725)
Hyperoside

>  <Synonyms> (1,725)
Hyperin, Quercetin 3-galactoside

>  <Target> (1,725)
Others

>  <Form> (1,725)
free base

>  <CAS> (1,725)
482-36-0

>  <URL> (1,725)
http://selleckchem.com/products/hyperoside.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/07282111202D

 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
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    7.2668    2.0888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0491    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   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
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M  END
>  <Mol_ID> (1,726)
3917

>  <Formula> (1,726)
C42H68O13

>  <MolWeight> (1,726)
780.98152

>  <Cat> (1,726)
S5454

>  <Name> (1,726)
Saikosaponin D

>  <Synonyms> (1,726)
N/A

>  <Target> (1,726)
ATPase

>  <Form> (1,726)
free base

>  <CAS> (1,726)
20874-52-6

>  <URL> (1,726)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,727)
3919

>  <Formula> (1,727)
C20H20O4

>  <MolWeight> (1,727)
324.3704

>  <Cat> (1,727)
S5456

>  <Name> (1,727)
Isobavachalcone

>  <Synonyms> (1,727)
Corylifolinin

>  <Target> (1,727)
Anti-infection

>  <Form> (1,727)
free base

>  <CAS> (1,727)
20784-50-3

>  <URL> (1,727)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/07282111202D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,728)
3920

>  <Formula> (1,728)
C22H26O11

>  <MolWeight> (1,728)
466.43524

>  <Cat> (1,728)
S5457

>  <Name> (1,728)
Curculigoside

>  <Synonyms> (1,728)
Curculigoside A

>  <Target> (1,728)
Immunology & Inflammation related

>  <Form> (1,728)
free base

>  <CAS> (1,728)
85643-19-2

>  <URL> (1,728)
http://selleckchem.com/products/curculigoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/07282111202D

 44 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,729)
3921

>  <Formula> (1,729)
C29H36O15

>  <MolWeight> (1,729)
624.58714

>  <Cat> (1,729)
S5458

>  <Name> (1,729)
Verbascoside

>  <Synonyms> (1,729)
Acteoside, Kusaginin

>  <Target> (1,729)
Immunology & Inflammation related

>  <Form> (1,729)
free base

>  <CAS> (1,729)
61276-17-3

>  <URL> (1,729)
http://selleckchem.com/products/verbascoside.html

$$$$
S5459 Aucubin.cdx
csChFnd80/07282111202D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,730)
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>  <Formula> (1,730)
C15H22O9

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>  <Cat> (1,730)
S5459

>  <Name> (1,730)
Aucubin

>  <Synonyms> (1,730)
Rhinanthin

>  <Target> (1,730)
Immunology & Inflammation related

>  <Form> (1,730)
free base

>  <CAS> (1,730)
479-98-1

>  <URL> (1,730)
http://selleckchem.com/products/aucubin.html

$$$$
S5462 5-O-Methylvisammioside.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,731)
3925

>  <Formula> (1,731)
C22H28O10

>  <MolWeight> (1,731)
452.45172

>  <Cat> (1,731)
S5462

>  <Name> (1,731)
5-O-Methylvisammioside

>  <Synonyms> (1,731)
N/A

>  <Target> (1,731)
Others

>  <Form> (1,731)
free base

>  <CAS> (1,731)
84272-85-5

>  <URL> (1,731)
http://selleckchem.com/products/5-o-methylvisammioside.html

$$$$
S5463 Curcurbitacin IIA.cdx
csChFnd80/07282111202D

 43 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,732)
3926

>  <Formula> (1,732)
C32H50O8

>  <MolWeight> (1,732)
562.7346

>  <Cat> (1,732)
S5463

>  <Name> (1,732)
Curcurbitacin IIA

>  <Synonyms> (1,732)
Hemslecin A, Dihydrocucurbitacin Q1

>  <Target> (1,732)
Immunology & Inflammation related

>  <Form> (1,732)
free base

>  <CAS> (1,732)
58546-34-2

>  <URL> (1,732)
http://selleckchem.com/products/curcurbitacin-iia.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,733)
3927

>  <Formula> (1,733)
C20H16O5

>  <MolWeight> (1,733)
336.33804

>  <Cat> (1,733)
S5464

>  <Name> (1,733)
Psoralidin

>  <Synonyms> (1,733)
N/A

>  <Target> (1,733)
Estrogen/progestogen Receptor

>  <Form> (1,733)
free base

>  <CAS> (1,733)
18642-23-4

>  <URL> (1,733)
http://selleckchem.com/products/psoralidin.html

$$$$
S5465 Morroniside.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,734)
3928

>  <Formula> (1,734)
C17H26O11

>  <MolWeight> (1,734)
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>  <Cat> (1,734)
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>  <Name> (1,734)
Morroniside

>  <Synonyms> (1,734)
N/A

>  <Target> (1,734)
Others

>  <Form> (1,734)
free base

>  <CAS> (1,734)
25406-64-8

>  <URL> (1,734)
http://selleckchem.com/products/morroniside.html

$$$$
S5468 KaeMpferol-3-O-glucorhaMnoside.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,735)
3930

>  <Formula> (1,735)
C27H30O15

>  <MolWeight> (1,735)
594.5181

>  <Cat> (1,735)
S5468

>  <Name> (1,735)
Kaempferol-3-O-glucorhamnoside

>  <Synonyms> (1,735)
Kaempferol 3-neohesperidoside

>  <Target> (1,735)
Others

>  <Form> (1,735)
salt

>  <CAS> (1,735)
40437-72-7

>  <URL> (1,735)
http://selleckchem.com/products/kaempferol-3-o-glucorhamnoside.html

$$$$
S5471 Monotropein.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,736)
3932

>  <Formula> (1,736)
C16H22O11

>  <MolWeight> (1,736)
390.33928

>  <Cat> (1,736)
S5471

>  <Name> (1,736)
Monotropein

>  <Synonyms> (1,736)
N/A

>  <Target> (1,736)
Immunology & Inflammation related

>  <Form> (1,736)
free base

>  <CAS> (1,736)
5945-50-6

>  <URL> (1,736)
http://selleckchem.com/products/monotropein.html

$$$$
S5473 Pivmecillinam hydrochloride.cdx
csChFnd80/07282111202D

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  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 17 19  1  0  0  0  0
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 26 27  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,737)
3934

>  <Formula> (1,737)
C21H34ClN3O5S

>  <MolWeight> (1,737)
476.02976

>  <Cat> (1,737)
S5473

>  <Name> (1,737)
Pivmecillinam hydrochloride

>  <Synonyms> (1,737)
N/A

>  <Target> (1,737)
Anti-infection

>  <Form> (1,737)
hydrochloride 

>  <CAS> (1,737)
32887-03-9

>  <URL> (1,737)
http://selleckchem.com/products/pivmecillinam-hydrochloride.html

$$$$
S5486 Fluorometholone.cdx
csChFnd80/07282111202D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6512    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6512    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6512    6.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836    7.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    2.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    4.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 23  1  1  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 19  1  6  0  0  0
  3 10  1  0  0  0  0
  6  3  1  0  0  0  0
  3 24  1  1  0  0  0
  7  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
  7  5  1  0  0  0  0
  5 29  1  1  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  6  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
  7 28  1  6  0  0  0
 10  8  1  0  0  0  0
  8 25  1  1  0  0  0
 16  9  2  0  0  0  0
 11 13  1  0  0  0  0
 18 12  1  0  0  0  0
 13 26  1  6  0  0  0
 14 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 17  2  0  0  0  0
 27 17  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,738)
3937

>  <Formula> (1,738)
C22H29FO4

>  <MolWeight> (1,738)
376.4616632

>  <Cat> (1,738)
S5486

>  <Name> (1,738)
Fluorometholone

>  <Synonyms> (1,738)
Oxylone

>  <Target> (1,738)
Glucocorticoid Receptor

>  <Form> (1,738)
free base

>  <CAS> (1,738)
426-13-1

>  <URL> (1,738)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5517 N-Phenylanthranilic acid.cdx
csChFnd80/07282111202D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    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  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,739)
3945

>  <Formula> (1,739)
C13H11NO2

>  <MolWeight> (1,739)
213.23194

>  <Cat> (1,739)
S5517

>  <Name> (1,739)
Fenamic acid

>  <Synonyms> (1,739)
N-Phenylanthranilic acid, 2-(Phenylamino)benzoic acid, 2-Anilinobenzoic acid, Diphenylamine-2-carboxy

>  <Target> (1,739)
Immunology & Inflammation related

>  <Form> (1,739)
free base

>  <CAS> (1,739)
91-40-7

>  <URL> (1,739)
http://selleckchem.com/products/fenamic-acid.html

$$$$
S5525 SodiuM Metatungstate.cdx
csChFnd80/07282111202D

 58 39  0  0  0  0  0  0  0  0999 V2000
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   14.6140    6.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9580    8.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3278    6.7929    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5040    5.4229    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8490    9.1863    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    6.3172   10.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    9.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6554    8.0590    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2451    9.3683    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8686    4.4263    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    5.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    4.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6923    3.3077    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2647    4.6430    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   13.3950    4.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9763    4.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0216    1.8701    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   20.0389    3.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8075    1.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873    1.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0709    1.8507    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   17.2674    1.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8832    1.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1143    3.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5068    9.4511    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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    8.4542    4.6925    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
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 11 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 21  2  0  0  0  0
 24 25  2  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  2  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  2  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
 48 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  2  0  0  0  0
M  END
>  <Mol_ID> (1,740)
3951

>  <Formula> (1,740)
H2Na6O40W12

>  <MolWeight> (1,740)
2986.0105

>  <Cat> (1,740)
S5525

>  <Name> (1,740)
SodiuM Metatungstate

>  <Synonyms> (1,740)
Sodium Polytungstate

>  <Target> (1,740)
Others

>  <Form> (1,740)
salt

>  <CAS> (1,740)
12141-67-2

>  <URL> (1,740)
http://selleckchem.com/products/sodium-metatungstate.html

$$$$
S5527 Salmeterol.cdx
csChFnd80/07282111202D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8581    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4954    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9203    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327    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
   14.5576    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7700    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6198    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0446    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2613    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0446    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2614    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  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
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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
 25 27  2  0  0  0  0
 26 28  2  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
M  END
>  <Mol_ID> (1,741)
3952

>  <Formula> (1,741)
C25H37NO4

>  <MolWeight> (1,741)
415.56558

>  <Cat> (1,741)
S5527

>  <Name> (1,741)
Salmeterol

>  <Synonyms> (1,741)
Astmerole, GR-33343X, SN408D

>  <Target> (1,741)
Adrenergic Receptor

>  <Form> (1,741)
free base

>  <CAS> (1,741)
89365-50-4

>  <URL> (1,741)
http://selleckchem.com/products/salmeterol.html

$$$$
S5541 Dimetridazole.cdx
csChFnd80/07282111202D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4276    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    1.5129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    3.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.3968    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6471    2.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    3.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0984    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0372    2.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,742)
3958

>  <Formula> (1,742)
C5H7N3O2

>  <MolWeight> (1,742)
141.12798

>  <Cat> (1,742)
S5541

>  <Name> (1,742)
Dimetridazole

>  <Synonyms> (1,742)
N/A

>  <Target> (1,742)
Anti-infection

>  <Form> (1,742)
free base

>  <CAS> (1,742)
551-92-8

>  <URL> (1,742)
http://selleckchem.com/products/dimetridazole.html

$$$$
S5544 D-Ribose.cdx
csChFnd80/07282111202D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,743)
3960

>  <Formula> (1,743)
C5H10O5

>  <MolWeight> (1,743)
150.1299

>  <Cat> (1,743)
S5544

>  <Name> (1,743)
D-Ribose

>  <Synonyms> (1,743)
N/A

>  <Target> (1,743)
Others

>  <Form> (1,743)
free base

>  <CAS> (1,743)
 50-69-1

>  <URL> (1,743)
http://selleckchem.com/products/d-ribose.html

$$$$
S5549 DL-Arginine.cdx
csChFnd80/07282111202D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4873    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    1.4002    0.0000 C   0  0  3  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
    4.8499    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 N   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
    1.2125    3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  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
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,744)
3963

>  <Formula> (1,744)
C6H14N4O2

>  <MolWeight> (1,744)
174.20096

>  <Cat> (1,744)
S5549

>  <Name> (1,744)
DL-Arginine

>  <Synonyms> (1,744)
N/A

>  <Target> (1,744)
Others

>  <Form> (1,744)
free base

>  <CAS> (1,744)
7200-25-1

>  <URL> (1,744)
http://selleckchem.com/products/dl-arginine.html

$$$$
S5551 6-Paradol.cdx
csChFnd80/07282111202D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8503    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7000    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5498    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    0.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    6.2961    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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
  1 11  1  0  0  0  0
  3 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,745)
3964

>  <Formula> (1,745)
C17H26O3

>  <MolWeight> (1,745)
278.38654

>  <Cat> (1,745)
S5551

>  <Name> (1,745)
6-Paradol

>  <Synonyms> (1,745)
N/A

>  <Target> (1,745)
Others

>  <Form> (1,745)
free base

>  <CAS> (1,745)
27113-22-0

>  <URL> (1,745)
http://selleckchem.com/products/6-paradol.html

$$$$
S5553 Kasugamycin hydrochloride.cdx
csChFnd80/07282111202D

 27 27  0  0  0  0  0  0  0  0999 V2000
    9.6927    2.4320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4808    1.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    1.7279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6927    3.8349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2689    2.4320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1356    2.4343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9121    0.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    4.5390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4847    4.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    1.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2689    3.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1356    3.8310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3447    1.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    5.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    0.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    4.5416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3384    4.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    3.8514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0560    5.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.5491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  8 14  1  1  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 11 17  1  0  0  0  0
 12 18  1  6  0  0  0
 15 19  1  0  0  0  0
 17 20  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,746)
3966

>  <Formula> (1,746)
C14H26ClN3O9

>  <MolWeight> (1,746)
415.82394

>  <Cat> (1,746)
S5553

>  <Name> (1,746)
Kasugamycin hydrochloride

>  <Synonyms> (1,746)
N/A

>  <Target> (1,746)
Anti-infection

>  <Form> (1,746)
hydrochloride 

>  <CAS> (1,746)
19408-46-9

>  <URL> (1,746)
http://selleckchem.com/products/kasugamycin-hydrochloride.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/07282111202D

 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
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3967

>  <Formula> (1,747)
C49H76O20

>  <MolWeight> (1,747)
985.11574

>  <Cat> (1,747)
S5554

>  <Name> (1,747)
Lanatoside C

>  <Synonyms> (1,747)
N/A

>  <Target> (1,747)
ATPase

>  <Form> (1,747)
free base

>  <CAS> (1,747)
17575-22-3

>  <URL> (1,747)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5557 Aklomide.cdx
csChFnd80/07282111202D

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3970

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C7H5ClN2O3

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200.5792

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S5557

>  <Name> (1,748)
Aklomide

>  <Synonyms> (1,748)
2-Chloro-4-nitrobenzamide

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Anti-infection

>  <Form> (1,748)
free base

>  <CAS> (1,748)
3011-89-0

>  <URL> (1,748)
http://selleckchem.com/products/aklomide.html

$$$$
S5571 L-Asparagine.cdx
csChFnd80/07282111202D

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3977

>  <Formula> (1,749)
C4H8N2O3

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132.11792

>  <Cat> (1,749)
S5571

>  <Name> (1,749)
L-Asparagine

>  <Synonyms> (1,749)
2-Aminosuccinamic acid, alpha-aminosuccinamic acid

>  <Target> (1,749)
Others

>  <Form> (1,749)
free base

>  <CAS> (1,749)
70-47-3

>  <URL> (1,749)
http://selleckchem.com/products/l-asparagine.html

$$$$
S5573 Tilmicosin phosphate.cdx
csChFnd80/07282111202D

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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 11 18  1  6  0  0  0
  3  4  1  0  0  0  0
 11 19  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  2  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (1,750)
3979

>  <Formula> (1,750)
C46H83N2O17P

>  <MolWeight> (1,750)
967.128181

>  <Cat> (1,750)
S5573

>  <Name> (1,750)
Tilmicosin phosphate

>  <Synonyms> (1,750)
N/A

>  <Target> (1,750)
Anti-infection

>  <Form> (1,750)
phosphate 

>  <CAS> (1,750)
137330-13-3

>  <URL> (1,750)
http://selleckchem.com/products/tilmicosin-phosphate.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/07282111202D

 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> (1,751)
3984

>  <Formula> (1,751)
C7H4O6

>  <MolWeight> (1,751)
184.10306

>  <Cat> (1,751)
S5579

>  <Name> (1,751)
Chelidonic acid

>  <Synonyms> (1,751)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (1,751)
Immunology & Inflammation related

>  <Form> (1,751)
free base

>  <CAS> (1,751)
99-32-1

>  <URL> (1,751)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/07282111202D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2025    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    1.2572    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (1,752)
3986

>  <Formula> (1,752)
C9H14ClN3O5

>  <MolWeight> (1,752)
279.67756

>  <Cat> (1,752)
S5582

>  <Name> (1,752)
Cytarabine hydrochloride

>  <Synonyms> (1,752)
N/A

>  <Target> (1,752)
DNA/RNA Synthesis

>  <Form> (1,752)
hydrochloride 

>  <CAS> (1,752)
69-74-9

>  <URL> (1,752)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5584 Citronellol.cdx
csChFnd80/07282111202D

 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> (1,753)
3988

>  <Formula> (1,753)
C10H20O

>  <MolWeight> (1,753)
156.2652

>  <Cat> (1,753)
S5584

>  <Name> (1,753)
Citronellol

>  <Synonyms> (1,753)
dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (1,753)
Others

>  <Form> (1,753)
free base

>  <CAS> (1,753)
106-22-9

>  <URL> (1,753)
http://selleckchem.com/products/citronellol.html

$$$$
S5586 3-Hydroxycinnamic acid.cdx
csChFnd80/07282111202D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4074    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    4.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    3.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    5.6181    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
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,754)
3990

>  <Formula> (1,754)
C9H8O3

>  <MolWeight> (1,754)
164.15802

>  <Cat> (1,754)
S5586

>  <Name> (1,754)
3-Hydroxycinnamic acid

>  <Synonyms> (1,754)
meta-Coumaric acid, m-Coumaric acid, m-Coumarate

>  <Target> (1,754)
Others

>  <Form> (1,754)
free base

>  <CAS> (1,754)
14755-02-3

>  <URL> (1,754)
http://selleckchem.com/products/3-hydroxycinnamic-acid.html

$$$$
S5588 Creatine.cdx
csChFnd80/07282111202D

  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> (1,755)
3992

>  <Formula> (1,755)
C4H9N3O2

>  <MolWeight> (1,755)
131.13316

>  <Cat> (1,755)
S5588

>  <Name> (1,755)
Creatine

>  <Synonyms> (1,755)
Methylguanidoacetic acid

>  <Target> (1,755)
Others

>  <Form> (1,755)
free base

>  <CAS> (1,755)
57-00-1

>  <URL> (1,755)
http://selleckchem.com/products/creatine.html

$$$$
S5594 ¦Á-Terpineol.cdx
csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.1199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1483    4.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483    1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    3.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,756)
3994

>  <Formula> (1,756)
C10H18O

>  <MolWeight> (1,756)
154.24932

>  <Cat> (1,756)
S5594

>  <Name> (1,756)
¦Á-Terpineol

>  <Synonyms> (1,756)
N/A

>  <Target> (1,756)
Others

>  <Form> (1,756)
free base

>  <CAS> (1,756)
10482-56-1

>  <URL> (1,756)
http://selleckchem.com/products/alpha-terpineol.html

$$$$
S5595 3-Carene.cdx
csChFnd80/07282111202D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.2376    4.1997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4415    3.4852    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4583    4.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    6.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    5.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,757)
3995

>  <Formula> (1,757)
C10H16

>  <MolWeight> (1,757)
136.23404

>  <Cat> (1,757)
S5595

>  <Name> (1,757)
3-Carene

>  <Synonyms> (1,757)
Carene, Delta-3-Carene

>  <Target> (1,757)
Others

>  <Form> (1,757)
free base

>  <CAS> (1,757)
13466-78-9

>  <URL> (1,757)
http://selleckchem.com/products/3-carene.html

$$$$
S5599 Sodium cholate.cdx
csChFnd80/07282111202D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.1253    2.7724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3395    3.4603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9163    3.4762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1092    1.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3558    4.8518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6613    3.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    2.7886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9324    4.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6773    5.2656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1412    5.5771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3718    6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    4.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4824    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    4.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1503    6.6033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1412    6.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5204    6.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2206    7.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    1.3861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9931    8.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3633    8.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Sodium cholate

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>  <Target> (1,758)
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>  <Form> (1,758)
sodium salt

>  <CAS> (1,758)
361-09-1

>  <URL> (1,758)
http://selleckchem.com/products/sodium-cholate.html

$$$$
S5630 L-lysine.cdx
csChFnd80/07282111202D

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L-lysine

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free base

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56-87-1

>  <URL> (1,759)
http://selleckchem.com/products/l-proline.html

$$$$
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csChFnd80/07282111202D

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>  <Name> (1,760)
L-arginine

>  <Synonyms> (1,760)
N/A

>  <Target> (1,760)
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>  <Form> (1,760)
free base

>  <CAS> (1,760)
74-79-3

>  <URL> (1,760)
http://selleckchem.com/products/l-arginine.html

$$$$
S5635 L-cysteine.cdx
csChFnd80/07282111202D

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>  <Name> (1,761)
L-cysteine

>  <Synonyms> (1,761)
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>  <Target> (1,761)
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>  <Form> (1,761)
free base

>  <CAS> (1,761)
 52-90-4

>  <URL> (1,761)
http://selleckchem.com/products/l-cysteine.html

$$$$
UM-164.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,762)
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C30H31F3N8O3S

>  <MolWeight> (1,762)
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>  <Cat> (1,762)
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>  <Name> (1,762)
UM-164

>  <Synonyms> (1,762)
N/A

>  <Target> (1,762)
Src,p38 MAPK

>  <Form> (1,762)
free base

>  <CAS> (1,762)
903564-48-7

>  <URL> (1,762)
http://selleckchem.com/products/um-164.html

$$$$

csChFnd80/07282111202D

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4012

>  <Formula> (1,763)
C21H24O6

>  <MolWeight> (1,763)
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>  <Cat> (1,763)
S3917

>  <Name> (1,763)
Tetrahydrocurcumin

>  <Synonyms> (1,763)
Tetrahydrodiferuloylmethane

>  <Target> (1,763)
others

>  <CAS> (1,763)
36062-04-1

>  <URL> (1,763)
http://selleckchem.com/products/.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,764)
4013

>  <Formula> (1,764)
C20H18O6

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Acetyl Resveratrol

>  <Synonyms> (1,764)
N/A

>  <Target> (1,764)
Sirt12

>  <Form> (1,764)
free base

>  <CAS> (1,764)
42206-94-0

>  <URL> (1,764)
http://selleckchem.com/products/.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,765)
4016

>  <Formula> (1,765)
C16H16O3

>  <MolWeight> (1,765)
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Pterostilbene

>  <Synonyms> (1,765)
N/A

>  <Target> (1,765)
autophagy

>  <Form> (1,765)
free base

>  <CAS> (1,765)
537-42-8

>  <URL> (1,765)
http://selleckchem.com/products/.html

$$$$
S3966 Nifuratel.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,766)
4017

>  <Formula> (1,766)
C10H11N3O5S

>  <MolWeight> (1,766)
285.27644

>  <Cat> (1,766)
S3966

>  <Name> (1,766)
Nifuratel

>  <Synonyms> (1,766)
N/A

>  <Target> (1,766)
Antibacterial

>  <Form> (1,766)
free base

>  <CAS> (1,766)
4936-47-4

>  <URL> (1,766)
http://selleckchem.com/products/.html

$$$$
S4998 2-Aminobenzenesulfonamide.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,767)
4020

>  <Formula> (1,767)
C6H8N2O2S

>  <MolWeight> (1,767)
172.20492

>  <Cat> (1,767)
S4998

>  <Name> (1,767)
2-Aminobenzenesulfonamide

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Orthanilamide

>  <Target> (1,767)
DHPS

>  <CAS> (1,767)
3306-62-5

>  <URL> (1,767)
http://selleckchem.com/products/.html

$$$$
S5102 Stachyose.cdx
csChFnd80/07282111202D

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4021

>  <Formula> (1,768)
C24H50O25

>  <MolWeight> (1,768)
738.6388

>  <Cat> (1,768)
S5102

>  <Name> (1,768)
Stachyose

>  <Synonyms> (1,768)
N/A

>  <Target> (1,768)
others

>  <Form> (1,768)
free base

>  <CAS> (1,768)
10094-58-3

>  <URL> (1,768)
http://selleckchem.com/products/.html

$$$$
S5247 Selamectin.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,769)
4025

>  <Formula> (1,769)
C43H63NO11

>  <MolWeight> (1,769)
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>  <Cat> (1,769)
S5247

>  <Name> (1,769)
Selamectin

>  <Synonyms> (1,769)
N/A

>  <Target> (1,769)
others

>  <Form> (1,769)
free base

>  <CAS> (1,769)
 220119-17-5

>  <URL> (1,769)
http://selleckchem.com/products/.html

$$$$
S5267 Nylidrin Hydrochloride.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,770)
4028

>  <Formula> (1,770)
C19H26ClNO2

>  <MolWeight> (1,770)
335.86824

>  <Cat> (1,770)
S5267

>  <Name> (1,770)
Nylidrin Hydrochloride

>  <Synonyms> (1,770)
Buphenine hydrochloride

>  <Target> (1,770)
¦Â-adrenergic receptor

>  <Form> (1,770)
hydrochloride 

>  <CAS> (1,770)
849-55-8

>  <URL> (1,770)
http://selleckchem.com/products/.html

$$$$
S5352 Cefminox Sodium.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,771)
4032

>  <Formula> (1,771)
C16H20N7NaO7S3

>  <MolWeight> (1,771)
541.55747

>  <Cat> (1,771)
S5352

>  <Name> (1,771)
Cefminox Sodium

>  <Synonyms> (1,771)
Meicelin, MT-141

>  <Target> (1,771)
Anti-infection

>  <Form> (1,771)
sodium salt

>  <CAS> (1,771)
75498-96-3 

>  <URL> (1,771)
http://selleckchem.com/products/cefminox-sodium.html

$$$$
S5356 Ceftiofur.cdx
csChFnd80/07282111202D

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   18.3483    3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6458    4.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,772)
4033

>  <Formula> (1,772)
C19H17N5O7S3

>  <MolWeight> (1,772)
523.56258

>  <Cat> (1,772)
S5356

>  <Name> (1,772)
Ceftiofur

>  <Synonyms> (1,772)
N/A

>  <Target> (1,772)
Anti-infection

>  <Form> (1,772)
free base

>  <CAS> (1,772)
80370-57-6 

>  <URL> (1,772)
http://selleckchem.com/products/ceftiofur.html

$$$$
S5360 Diflorasone.cdx
csChFnd80/07282111202D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    7.2178    5.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5181    3.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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 31  1  6  0  0  0
  4 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,773)
4036

>  <Formula> (1,773)
C22H28F2O5

>  <MolWeight> (1,773)
410.4515264

>  <Cat> (1,773)
S5360

>  <Name> (1,773)
Diflorasone

>  <Synonyms> (1,773)
N/A

>  <Target> (1,773)
Glucocorticoid receptor

>  <Form> (1,773)
free base

>  <CAS> (1,773)
2557-49-5

>  <URL> (1,773)
http://selleckchem.com/products/.html

$$$$
S5361 Bendazac.cdx
csChFnd80/07282111202D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.3966    3.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    5.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    3.2271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    2.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    5.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5336    4.3721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    6.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365    1.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324    7.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3574    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
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 13 16  1  0  0  0  0
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 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,774)
4037

>  <Formula> (1,774)
C16H14N2O3

>  <MolWeight> (1,774)
282.29396

>  <Cat> (1,774)
S5361

>  <Name> (1,774)
Bendazac

>  <Synonyms> (1,774)
bendazolic acid, AF-983

>  <Target> (1,774)
Immunology & Inflammation related

>  <Form> (1,774)
free base

>  <CAS> (1,774)
20187-55-7

>  <URL> (1,774)
http://selleckchem.com/products/bendazac.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/07282111202D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,775)
4038

>  <Formula> (1,775)
C14H19NO

>  <MolWeight> (1,775)
217.30676

>  <Cat> (1,775)
S5369

>  <Name> (1,775)
Ethoxyquin

>  <Form> (1,775)
free base

>  <CAS> (1,775)
91-53-2

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/07282111202D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
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 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
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 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,776)
4039

>  <Formula> (1,776)
C23H28O8

>  <MolWeight> (1,776)
432.46362

>  <Cat> (1,776)
S5373

>  <Name> (1,776)
Pseudolaric Acid B

>  <Synonyms> (1,776)
N/A

>  <Target> (1,776)
p38

>  <Form> (1,776)
S5369

>  <CAS> (1,776)
82508-31-4 

>  <URL> (1,776)
http://selleckchem.com/products/.html

$$$$
S5405 Propylparaben.cdx
csChFnd80/07282111202D

 13 13  0  0  0  0  0  0  0  0999 V2000
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>  <Target> (1,777)
others

>  <CAS> (1,777)
94-13-3

>  <URL> (1,777)
http://selleckchem.com/products/.html

$$$$
S5411 Sultamicillin.cdx
csChFnd80/07282111202D

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C25H30N4O9S2

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>  <Cat> (1,778)
S5411

>  <Name> (1,778)
Sultamicillin

>  <Form> (1,778)
free base

>  <CAS> (1,778)
76497-13-7

$$$$
S5412 Loxoprofen sodium.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,779)
4045

>  <Formula> (1,779)
C15H17NaO3

>  <MolWeight> (1,779)
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>  <Cat> (1,779)
S5412

>  <Name> (1,779)
Loxoprofen sodium

>  <Synonyms> (1,779)
N/A

>  <Target> (1,779)
Immunology

>  <Form> (1,779)
sodium salt 

>  <CAS> (1,779)
80382-23-6

>  <URL> (1,779)
http://selleckchem.com/products/.html

$$$$
ARQ 531.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,780)
4047

>  <Formula> (1,780)
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>  <MolWeight> (1,780)
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>  <Cat> (1,780)
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>  <Name> (1,780)
ARQ 531

>  <Synonyms> (1,780)
N/A

>  <Target> (1,780)
BTK

>  <Form> (1,780)
free base

>  <CAS> (1,780)
2095393-15-8

>  <URL> (1,780)
http://selleckchem.com/products/.html

$$$$
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csChFnd80/07282111202D

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free base

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

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CID16020046 (CID 16020046).cdx
csChFnd80/07282111202D

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834903-43-4

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S5414 Diflucortolone valerate.cdx
csChFnd80/07282111202D

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>  <Target> (1,783)
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59198-70-8

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S5466 Saikosaponin A.cdx
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 16 49  1  1  0  0  0
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M  END
>  <Mol_ID> (1,784)
4051

>  <Formula> (1,784)
C42H68O13

>  <MolWeight> (1,784)
780.98152

>  <Cat> (1,784)
S5466

>  <Name> (1,784)
Saikosaponin A

>  <Synonyms> (1,784)
N/A

>  <Target> (1,784)
NF-¦ÊB

>  <Form> (1,784)
free base

>  <CAS> (1,784)
20736-09-8

>  <URL> (1,784)
http://selleckchem.com/products/.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,785)
4054

>  <Formula> (1,785)
C10H7N3O4S

>  <MolWeight> (1,785)
265.24528

>  <Cat> (1,785)
S5394

>  <Name> (1,785)
 Tizoxanide

>  <Target> (1,785)
HCV Protease

>  <Form> (1,785)
free base

>  <CAS> (1,785)
173903-47-4

>  <URL> (1,785)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5647 Emedastine Difumarate.cdx
csChFnd80/07282111202D

 38 38  0  0  0  0  0  0  0  0999 V2000
    4.6660    5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7792    4.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1373    2.1000    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
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 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
M  END
>  <Mol_ID> (1,786)
4055

>  <Formula> (1,786)
C25H34N4O9

>  <MolWeight> (1,786)
534.55886

>  <Cat> (1,786)
S5647

>  <Name> (1,786)
Emedastine Difumarate

>  <Synonyms> (1,786)
Rapimine, Emedastine fumarate

>  <Target> (1,786)
Histamine Receptor

>  <CAS> (1,786)
87233-62-3

>  <URL> (1,786)
http://selleckchem.com/products/emedastine-difumarate.html

$$$$
S5648 Iguratimod.cdx
csChFnd80/07282111202D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 14  1  0  0  0  0
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M  END
>  <Mol_ID> (1,787)
4056

>  <Formula> (1,787)
C17H14N2O6S

>  <MolWeight> (1,787)
374.36786

>  <Cat> (1,787)
S5648

>  <Name> (1,787)
 Iguratimod

>  <Synonyms> (1,787)
T-614

>  <Target> (1,787)
Immunology & Inflammation related

>  <Form> (1,787)
free base

>  <CAS> (1,787)
123663-49-0

>  <URL> (1,787)
http://selleckchem.com/products/iguratimod.html

$$$$
S5494 Salbutamol.cdx
csChFnd80/07282111202D

 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
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    2.4235    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0  0  0  0
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  5  9  1  0  0  0  0
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  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
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M  END
>  <Mol_ID> (1,788)
4061

>  <Formula> (1,788)
C13H21NO3

>  <MolWeight> (1,788)
239.31074

>  <Cat> (1,788)
S5494

>  <Name> (1,788)
Salbutamol

>  <Synonyms> (1,788)
Albuterol; AH-3365

>  <Target> (1,788)
¦Â-adrenergic receptor

>  <Form> (1,788)
free base

>  <CAS> (1,788)
18559-94-9

>  <URL> (1,788)
http://selleckchem.com/products/.html

$$$$
S5500 Amodiaquine hydrochloride.cdx
csChFnd80/07282111202D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   11.2739    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   11.2739    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2 10  2  0  0  0  0
 11  2  1  0  0  0  0
  2  9  1  0  0  0  0
  5  3  1  0  0  0  0
 16  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  4  2  0  0  0  0
 12  5  1  0  0  0  0
  6 14  2  0  0  0  0
 17  7  2  0  0  0  0
 18  8  1  0  0  0  0
  9 13  2  0  0  0  0
 21  9  1  0  0  0  0
 10 12  1  0  0  0  0
 15 11  1  0  0  0  0
 19 12  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 20 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 15  1  0  0  0  0
 16 18  2  0  0  0  0
 25 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,789)
4062

>  <Formula> (1,789)
C20H24Cl3N3O

>  <MolWeight> (1,789)
428.78306

>  <Cat> (1,789)
S5500

>  <Name> (1,789)
Amodiaquine hydrochloride

>  <Synonyms> (1,789)
N/A

>  <Target> (1,789)
HnMT

>  <Form> (1,789)
dihydrochloride 

>  <CAS> (1,789)
69-44-3

>  <URL> (1,789)
http://selleckchem.com/products/.html

$$$$
S5501 Hydrocortisone acetate.cdx
csChFnd80/07282111202D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.3139    4.1415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3139    2.7574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6501    4.5460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1057    4.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    2.0813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6342    2.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4913    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    4.2054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9187    2.7893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0897    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    4.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    2.0920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8708    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4699    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2563    2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057    3.8009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027    1.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450    4.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0094    5.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3617    6.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0163    6.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7211    7.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0736    7.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0667    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4330    9.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3049    5.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3049    1.3784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  1 31  1  1  0  0  0
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  2  6  1  0  0  0  0
  2 32  1  6  0  0  0
  3 23  1  6  0  0  0
  3 24  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 21  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  1  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  6  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  1  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 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> (1,790)
4063

>  <Formula> (1,790)
C23H32O6

>  <MolWeight> (1,790)
404.49658

>  <Cat> (1,790)
S5501

>  <Name> (1,790)
Hydrocortisone acetate

>  <Synonyms> (1,790)
Hydrocortisone 21-acetate

>  <Target> (1,790)
Glucocorticoid receptor

>  <Form> (1,790)
free base

>  <CAS> (1,790)
18325

>  <URL> (1,790)
http://selleckchem.com/products/.html

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/07282111202D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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  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  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,791)
4066

>  <Formula> (1,791)
C7H5N3O2

>  <MolWeight> (1,791)
163.1335

>  <Cat> (1,791)
S5542

>  <Name> (1,791)
7-Nitroindazole

>  <Synonyms> (1,791)
N/A

>  <Target> (1,791)
neuronal?nitric oxide synthase

>  <Form> (1,791)
free base

>  <CAS> (1,791)
2942-42-9

>  <URL> (1,791)
http://selleckchem.com/products/.html

$$$$
S5560 Midecamycin.cdx
csChFnd80/07282111202D

 57 59  0  0  0  0  0  0  0  0999 V2000
    6.0681    9.8144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0681    8.4104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8559   10.5129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2803   10.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    7.7117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2803    7.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559   11.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   11.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    9.8144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8559    6.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    6.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9240    8.4104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.7048    6.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.6024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2393    3.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1360    7.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1360   11.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    6.3147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3484    5.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9240    4.2052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3484    4.2052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1360    3.5067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5200    4.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2185    2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5606    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9240    1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7048    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9240    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
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  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
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 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
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 18 27  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  6  0  0  0
 22 31  1  0  0  0  0
 22 32  1  1  0  0  0
 24 33  1  1  0  0  0
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 25 34  1  0  0  0  0
 27 35  1  0  0  0  0
 29 36  2  0  0  0  0
 31 37  1  6  0  0  0
 32 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  6  0  0  0
 36 42  1  0  0  0  0
 43 37  1  6  0  0  0
 40 44  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
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 46 48  1  0  0  0  0
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 47 50  1  0  0  0  0
 47 51  1  6  0  0  0
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 48 49  1  0  0  0  0
 49 53  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 55 57  1  0  0  0  0
M  END
>  <Mol_ID> (1,792)
4068

>  <Formula> (1,792)
C41H67NO15

>  <MolWeight> (1,792)
813.96838

>  <Cat> (1,792)
S5560

>  <Name> (1,792)
Midecamycin

>  <Form> (1,792)
free base

>  <CAS> (1,792)
35457-80-8

$$$$
S5621 Cilastatin.cdx
csChFnd80/07282111202D

 24 24  0  0  0  0  0  0  0  0999 V2000
   11.2000    6.0623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2000    7.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4123    6.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6787    8.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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358.45304

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S5621

>  <Name> (1,793)
Cilastatin

>  <Form> (1,793)
free base

>  <CAS> (1,793)
82009-34-5

$$$$
S5623 Bedaquiline.cdx
csChFnd80/07282111202D

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4072

>  <Formula> (1,794)
C32H31BrN2O2

>  <MolWeight> (1,794)
555.50474

>  <Cat> (1,794)
S5623

>  <Name> (1,794)
Bedaquiline

>  <Synonyms> (1,794)
TMC207; R207910

>  <Target> (1,794)
tuberculosis

>  <Form> (1,794)
free base

>  <CAS> (1,794)
843663-66-1

>  <URL> (1,794)
http://selleckchem.com/products/.html

$$$$
S5626 Benzalkonium chloride.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,795)
4073

>  <Formula> (1,795)
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>  <MolWeight> (1,795)
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S5626

>  <Name> (1,795)
Benzalkonium chloride

>  <Synonyms> (1,795)
N/A

>  <Target> (1,795)
Immunology & Inflammation related

>  <Form> (1,795)
free base

>  <CAS> (1,795)
63449-41-2

>  <URL> (1,795)
http://selleckchem.com/products/.html

$$$$
Lazertinib (YH25448,GNS-1480).cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,796)
4075

>  <Formula> (1,796)
C30H34N8O3

>  <MolWeight> (1,796)
554.64276

>  <Cat> (1,796)
S8724

>  <Name> (1,796)
Lazertinib (YH25448,GNS-1480)

>  <Form> (1,796)
free base

>  <CAS> (1,796)
1903008-80-9

$$$$
S5353 Cefpiramide sodium.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,797)
4076

>  <Formula> (1,797)
C25H23N8NaO7S2

>  <MolWeight> (1,797)
634.61929

>  <Cat> (1,797)
S5353

>  <Name> (1,797)
Cefpiramide sodium

>  <CAS> (1,797)
74849-93-7 

$$$$
S4986 Latamoxef sodium.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,798)
4079

>  <Formula> (1,798)
C20H18N6Na2O9S

>  <MolWeight> (1,798)
564.43626

>  <Cat> (1,798)
S4986

>  <Name> (1,798)
Latamoxef sodium

>  <Synonyms> (1,798)
Moxalactam sodium salt

>  <Target> (1,798)
Antibacterial

>  <CAS> (1,798)
64953-12-4

>  <URL> (1,798)
http://selleckchem.com/products/.html

$$$$
S5065 Ganciclovir sodium.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,799)
4080

>  <Formula> (1,799)
C9H12N5NaO4

>  <MolWeight> (1,799)
277.21245

>  <Cat> (1,799)
S5065

>  <Name> (1,799)
Ganciclovir sodium

>  <Synonyms> (1,799)
N/A

>  <Target> (1,799)
others

>  <CAS> (1,799)
107910-75-8

>  <URL> (1,799)
http://selleckchem.com/products/.html

$$$$
Apremilast (CC-10004).cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,800)
4098

>  <Formula> (1,800)
C22H24N2O7S

>  <MolWeight> (1,800)
460.50016

>  <Cat> (1,800)
S8034

>  <Name> (1,800)
Apremilast (CC-10004)
Apremilast (CC-10004)

>  <Synonyms> (1,800)
N/A

>  <Target> (1,800)
PDE

>  <Form> (1,800)
Free Base

>  <CAS> (1,800)
608141-41-9

>  <URL> (1,800)
http://www.selleckchem.com/products/apremilast-cc-10004.html

$$$$
Difluoxacin hydrochloride .cdx
csChFnd80/07282111202D

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    8.4871    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    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    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    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
    3.6373    8.4000    0.0000 F   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
    9.6995    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
    8.4871    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7430    3.8938    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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  2  0  0  0  0
 13 23  1  0  0  0  0
 18 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 18  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,801)
4099

>  <Formula> (1,801)
C21H20ClF2N3O3

>  <MolWeight> (1,801)
435.8516064

>  <Cat> (1,801)
S5041

>  <Name> (1,801)
Difloxacin hydrochloride

>  <Synonyms> (1,801)
N/A

>  <Target> (1,801)
Anti-infection

>  <Form> (1,801)
hydrochloride 

>  <CAS> (1,801)
91296-86-5

>  <URL> (1,801)
http://selleckchem.com/products/difloxacin-hydrochloride.html

$$$$
S9350 Ethyl 4-Methoxycinnamate.cdx
csChFnd80/07282111202D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,802)
4110

>  <Formula> (1,802)
C12H14O3

>  <MolWeight> (1,802)
206.23776

>  <Cat> (1,802)
S9350

>  <Name> (1,802)
Ethyl 4-Methoxycinnamate

>  <Form> (1,802)
free base

>  <CAS> (1,802)
24393-56-4

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/07282111202D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4335    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    2.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    4.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,803)
4112

>  <Formula> (1,803)
C8H6N2O

>  <MolWeight> (1,803)
146.14604

>  <Cat> (1,803)
S9360

>  <Name> (1,803)
4-Hydroxyquinazoline

>  <Form> (1,803)
free base

>  <CAS> (1,803)
491-36-1

$$$$
S9364 6-Hydroxycoumarin.cdx
csChFnd80/07282111202D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6342    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,804)
4115

>  <Formula> (1,804)
C9H6O3

>  <MolWeight> (1,804)
162.14214

>  <Cat> (1,804)
S9364

>  <Name> (1,804)
6-Hydroxycoumarin

>  <Form> (1,804)
free base

>  <CAS> (1,804)
6093-68-1

$$$$
S9366 5'-Adenylic acid.cdx
csChFnd80/07282111202D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.8569    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248    2.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0904    1.1338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    1.1359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8660    0.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597    2.4679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3936    3.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    2.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    2.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    6.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    6.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    5.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    4.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2488    2.3174    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8960    1.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6017    2.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6092    0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
  9 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,805)
4117

>  <Formula> (1,805)
C10H14N5O7P

>  <MolWeight> (1,805)
347.221221

>  <Cat> (1,805)
S9366

>  <Name> (1,805)
5'-Adenylic acid

>  <Form> (1,805)
free base

>  <CAS> (1,805)
61-19-8

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,806)
4121

>  <Formula> (1,806)
C8H8O3

>  <MolWeight> (1,806)
152.14732

>  <Cat> (1,806)
S9374

>  <Name> (1,806)
2',5'-Dihydroxyacetophenone

>  <CAS> (1,806)
490-78-8

$$$$
S9378 4',5-Dihydroxyflavone.cdx
csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,807)
4122

>  <Formula> (1,807)
C15H10O4

>  <MolWeight> (1,807)
254.2375

>  <Cat> (1,807)
S9378

>  <Name> (1,807)
4',5-Dihydroxyflavone

>  <Form> (1,807)
free base

>  <CAS> (1,807)
6665-67-4

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/07282111202D

 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
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M  END
>  <Mol_ID> (1,808)
4123

>  <Formula> (1,808)
C15H24N2O2

>  <MolWeight> (1,808)
264.36326

>  <Cat> (1,808)
S9384

>  <Name> (1,808)
Sophocarpine Monohydrate

>  <Form> (1,808)
free base

>  <CAS> (1,808)
 145572-44-7

$$$$
S9387 Maackiain.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,809)
4125

>  <Formula> (1,809)
C16H12O5

>  <MolWeight> (1,809)
284.26348

>  <Cat> (1,809)
S9387

>  <Name> (1,809)
Maackiain

>  <CAS> (1,809)
19908-48-6

$$$$
S9397 Alliin.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,810)
4129

>  <Formula> (1,810)
C6H11NO3S

>  <MolWeight> (1,810)
177.22144

>  <Cat> (1,810)
S9397

>  <Name> (1,810)
Alliin

>  <CAS> (1,810)
556-27-4

$$$$
S9399 1,2,3,4,6-O-Pentagalloylglucose.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,811)
4131

>  <Formula> (1,811)
C41H32O26

>  <MolWeight> (1,811)
940.67718

>  <Cat> (1,811)
S9399

>  <Name> (1,811)
1,2,3,4,6-O-Pentagalloylglucose

>  <Form> (1,811)
free base

>  <CAS> (1,811)
14937-32-7

$$$$
S9400 Rhynchophylline.cdx
csChFnd80/07282111202D

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S9405 Sesamoside.cdx
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117479-87-5

$$$$
S9406 Sauchinone.cdx
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M  END
>  <Mol_ID> (1,816)
4139

>  <Formula> (1,816)
C36H48O19

>  <MolWeight> (1,816)
784.75492

>  <Cat> (1,816)
S9407

>  <Name> (1,816)
Angoroside C

>  <Form> (1,816)
free base

>  <CAS> (1,816)
115909-22-3

$$$$
S9408 Beta-Elemonic.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,817)
4140

>  <Formula> (1,817)
C30H46O3

>  <MolWeight> (1,817)
454.68444

>  <Cat> (1,817)
S9408

>  <Name> (1,817)
Beta-Elemonic

>  <Form> (1,817)
free base

>  <CAS> (1,817)
28282-25-9

$$$$
S9411 Liensinine.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,818)
4143

>  <Formula> (1,818)
C37H42N2O6

>  <MolWeight> (1,818)
610.73918

>  <Cat> (1,818)
S9411

>  <Name> (1,818)
Liensinine

>  <Form> (1,818)
free base

>  <CAS> (1,818)
2586-96-1

$$$$
S9413 Yangonin.cdx
csChFnd80/07282111202D

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500-62-9

$$$$
S9416 Triptonide.cdx
csChFnd80/07282111202D

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S9416

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Triptonide

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free base

>  <CAS> (1,820)
38647-11-9

$$$$
S9417 Homoplantaginin.cdx
csChFnd80/07282111202D

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Homoplantaginin

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free base

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17680-84-1

$$$$
S9421 Demethylnobiletin.cdx
csChFnd80/07282111202D

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4151

>  <Formula> (1,822)
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>  <MolWeight> (1,822)
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>  <Cat> (1,822)
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>  <Name> (1,822)
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>  <Form> (1,822)
free base

>  <CAS> (1,822)
2174-59-6

$$$$
S9425 Trifolirhizin.cdx
csChFnd80/07282111202D

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S9430 Tomatidine.cdx
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$$$$
S9434 8-Gingerol.cdx
csChFnd80/07282111202D

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Gingerol

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free base

>  <CAS> (1,828)
23513-08-8

$$$$
S9437 Echinatin.cdx
csChFnd80/07282111202D

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Echinatin

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free base

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34221-41-5

$$$$
S9439 Kaurenoic acid.cdx
csChFnd80/07282111202D

 24 27  0  0  0  0  0  0  0  0999 V2000
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4167

>  <Formula> (1,830)
C20H30O2

>  <MolWeight> (1,830)
302.451

>  <Cat> (1,830)
S9439

>  <Name> (1,830)
Kaurenoic acid

>  <CAS> (1,830)
6730-83-2

$$$$
S9440 Naringenin chalcone.cdx
csChFnd80/07282111202D

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4168

>  <Formula> (1,831)
C15H12O5

>  <MolWeight> (1,831)
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>  <Cat> (1,831)
S9440

>  <Name> (1,831)
Naringenin chalcone

>  <Form> (1,831)
free base

>  <CAS> (1,831)
73692-50-9

$$$$
S9443 Schisantherin B.cdx
csChFnd80/07282111202D

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4171

>  <Formula> (1,832)
C28H34O9

>  <MolWeight> (1,832)
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>  <Cat> (1,832)
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>  <Name> (1,832)
Schisantherin B

>  <Form> (1,832)
free base

>  <CAS> (1,832)
58546-55-7

$$$$

csChFnd80/07282111202D

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    2.4297    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2695    4.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    2.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6944    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,833)
4178

>  <Formula> (1,833)
C11H12O3

>  <MolWeight> (1,833)
192.21118

>  <Cat> (1,833)
S5834

>  <Name> (1,833)
p-Coumaric acid ethyl ester

>  <Synonyms> (1,833)
N/A

>  <Target> (1,833)
Immunology & Inflamm

>  <Form> (1,833)
ethyl ester

>  <CAS> (1,833)
7362-39-2

>  <URL> (1,833)
http://www.selleckchem.com/products/p-coumaric-acid-ethyl-ester.html

$$$$

csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,834)
4179

>  <Formula> (1,834)
C9H12O2

>  <MolWeight> (1,834)
152.19038

>  <Cat> (1,834)
S5835

>  <Name> (1,834)
3-(4-Hydroxyphenyl)-1-propanol

>  <Synonyms> (1,834)
N/A

>  <Target> (1,834)
Others

>  <Form> (1,834)
Free Base

>  <CAS> (1,834)
10210-17-0

>  <URL> (1,834)
http://www.selleckchem.com/products/3-4-hydroxyphenyl-1-propanol.html

$$$$

csChFnd80/07282111202D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6378    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    5.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572    3.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    6.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    6.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861    4.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    5.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    3.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    7.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,835)
4180

>  <Formula> (1,835)
C10H14N4O2

>  <MolWeight> (1,835)
222.24376

>  <Cat> (1,835)
S5836

>  <Name> (1,835)
IBMX

>  <Synonyms> (1,835)
Isobutylmethylxanthine, 1-Methyl-3-Isobutylxanthine

>  <Target> (1,835)
PDE

>  <Form> (1,835)
Free Base

>  <CAS> (1,835)
28822-58-4

>  <URL> (1,835)
http://www.selleckchem.com/products/ibmx.html

$$$$

csChFnd80/07282111202D

 14 13  0  0  0  0  0  0  0  0999 V2000
    8.4868    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.7999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
 11  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  2  0  0  0  0
  7 10  1  0  0  0  0
  4 14  1  1  0  0  0
M  END
>  <Mol_ID> (1,836)
4182

>  <Formula> (1,836)
C8H18N4O2

>  <MolWeight> (1,836)
202.25412

>  <Cat> (1,836)
S5838

>  <Name> (1,836)
SDMA

>  <Synonyms> (1,836)
symmetric dimethylarginine

>  <Target> (1,836)
Others

>  <Form> (1,836)
Free Base

>  <CAS> (1,836)
30344-00-4

>  <URL> (1,836)
http://www.selleckchem.com/products/sdma.html

$$$$

csChFnd80/07282111202D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4285    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    0.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    1.4310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    1.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    3.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,837)
4183

>  <Formula> (1,837)
C10H12N2O3

>  <MolWeight> (1,837)
208.21388

>  <Cat> (1,837)
S5839

>  <Name> (1,837)
L-Kynurenine

>  <Synonyms> (1,837)
(S)-Kynurenine

>  <Target> (1,837)
Others

>  <Form> (1,837)
Free Base

>  <CAS> (1,837)
2922-83-0

>  <URL> (1,837)
http://www.selleckchem.com/products/l-kynurenine.html

$$$$

csChFnd80/07282111202D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,838)
4189

>  <Formula> (1,838)
C15H12O

>  <MolWeight> (1,838)
208.25518

>  <Cat> (1,838)
S5845

>  <Name> (1,838)
Chalcone

>  <Synonyms> (1,838)
benzylideneacetophenone, phenyl styryl ketone, benzalacetophenone, ¦Â-phenylacrylophenone

>  <Target> (1,838)
Others

>  <Form> (1,838)
Free Base

>  <CAS> (1,838)
94-41-7

>  <URL> (1,838)
http://www.selleckchem.com/products/chalcone.html

$$$$

csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,839)
4191

>  <Formula> (1,839)
C16H14O2

>  <MolWeight> (1,839)
238.28116

>  <Cat> (1,839)
S5851

>  <Name> (1,839)
4'-Methoxychalcone

>  <Synonyms> (1,839)
N/A

>  <Target> (1,839)
Others

>  <Form> (1,839)
Free Base

>  <CAS> (1,839)
959-23-9

>  <URL> (1,839)
http://www.selleckchem.com/products/4-methoxychalcone.html

$$$$

csChFnd80/07282111202D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.9232    2.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    4.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    2.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.9899    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4082    4.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    5.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5603    2.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Synonyms> (1,840)
Benzoyl metronidazole

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Anti-infection

>  <Form> (1,840)
Benzoate

>  <CAS> (1,840)
13182-89-3

>  <URL> (1,840)
http://www.selleckchem.com/products/metronidazole-benzoate.html

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csChFnd80/07282111202D

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>  <CAS> (1,841)
57644-54-9

$$$$

csChFnd80/07282111202D

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Bendazac L-lysine

>  <Form> (1,842)
Free Base

>  <CAS> (1,842)
81919-14-4

$$$$

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>  <CAS> (1,843)
53-06-5

$$$$

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70806-55-2

$$$$

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M  END
>  <Mol_ID> (1,845)
4208

>  <Formula> (1,845)
C16H15N3O3

>  <MolWeight> (1,845)
297.3086

>  <Cat> (1,845)
S5903

>  <Name> (1,845)
JANEX-1

>  <Synonyms> (1,845)
WHI-P131

>  <Target> (1,845)
JAK

>  <Form> (1,845)
Free Base

>  <CAS> (1,845)
202475-60-3

>  <URL> (1,845)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/07282111202D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
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  8 17  2  0  0  0  0
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 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
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 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,846)
4209

>  <Formula> (1,846)
C16H13Br2N3O3

>  <MolWeight> (1,846)
455.10072

>  <Cat> (1,846)
S5904

>  <Name> (1,846)
WHI-P97

>  <Synonyms> (1,846)
N/A

>  <Target> (1,846)
JAK

>  <Form> (1,846)
Free Base

>  <CAS> (1,846)
211555-05-4

>  <URL> (1,846)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/07282111202D

 14 13  0  0  0  0  0  0  0  0999 V2000
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  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  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,847)
4210

>  <Formula> (1,847)
C8H16N2O4

>  <MolWeight> (1,847)
204.22364

>  <Cat> (1,847)
S5905

>  <Name> (1,847)
Suberohydroxamic acid

>  <Synonyms> (1,847)
suberic bishydroxamic acid

>  <Target> (1,847)
HDAC

>  <Form> (1,847)
Free Base

>  <CAS> (1,847)
38937-66-5

>  <URL> (1,847)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/07282111202D

 31 35  0  0  0  0  0  0  0  0999 V2000
    9.3921    4.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8249    6.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 14  4  1  0  0  0  0
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 25  6  2  0  0  0  0
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 16  7  1  0  0  0  0
 11  8  1  0  0  0  0
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 17  9  1  0  0  0  0
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 21 16  1  0  0  0  0
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 29 21  1  0  0  0  0
 30 21  1  0  0  0  0
 22 26  2  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,848)
4213

>  <Formula> (1,848)
C23H20F2N2O4

>  <MolWeight> (1,848)
426.4127064

>  <Cat> (1,848)
S5908

>  <Name> (1,848)
Garenoxacin

>  <Synonyms> (1,848)
T-3811ME, BMS-284756

>  <Target> (1,848)
Anti-infection

>  <Form> (1,848)
Free Base

>  <CAS> (1,848)
194804-75-6

>  <URL> (1,848)
http://www.selleckchem.com/products/garenoxacin.html

$$$$

csChFnd80/07282111202D

 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
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M  END
>  <Mol_ID> (1,849)
4220

>  <Formula> (1,849)
C22H23N5O2

>  <MolWeight> (1,849)
389.45032

>  <Cat> (1,849)
S5917

>  <Name> (1,849)
Solcitinib

>  <Synonyms> (1,849)
GLPG0778, GSK2586184

>  <Target> (1,849)
JAK

>  <Form> (1,849)
Free Base

>  <CAS> (1,849)
1206163-45-2

>  <URL> (1,849)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/07282111202D

 30 34  0  0  0  0  0  0  0  0999 V2000
    2.4337    7.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2214    3.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7798    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3362    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,850)
4221

>  <Formula> (1,850)
C22H15FN4O2S

>  <MolWeight> (1,850)
418.4435032

>  <Cat> (1,850)
S5918

>  <Name> (1,850)
CAY10602

>  <Synonyms> (1,850)
N/A

>  <Target> (1,850)
Sirtuin

>  <Form> (1,850)
Free Base

>  <CAS> (1,850)
374922-43-7

>  <URL> (1,850)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/07282111202D

 26 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114    3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 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 24  1  0  0  0  0
A   26
0.5H2O
M  END
>  <Mol_ID> (1,851)
4225

>  <Formula> (1,851)
C17H28Cl3N5R

>  <MolWeight> (1,851)
408.79672

>  <Cat> (1,851)
S5924

>  <Name> (1,851)
Olanexidine Hydrochloride semihydrate

>  <Synonyms> (1,851)
OPB-2045, OPB-2045G

>  <Target> (1,851)
Anti-infection

>  <Form> (1,851)
Hydrochloride semihydrate

>  <CAS> (1,851)
218282-71-4

>  <URL> (1,851)
http://www.selleckchem.com/products/olanexidine-hydrochloride-semihydrate.html

$$$$

csChFnd80/07282111202D

 29 30  0  0  0  0  0  0  0  0999 V2000
   13.0622    1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870    1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870    2.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    5.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6995    0.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    2.7527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4249    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    2.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    2.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    6.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808    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
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
 15 19  1  0  0  0  0
 14 16  1  0  0  0  0
 13 14  1  0  0  0  0
 12 27  1  1  0  0  0
 10 12  1  0  0  0  0
  8 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,852)
4226

>  <Formula> (1,852)
C21H27ClN2O5

>  <MolWeight> (1,852)
422.90248

>  <Cat> (1,852)
S5925

>  <Name> (1,852)
Olodaterol hydrochloride

>  <Synonyms> (1,852)
BI-1744 HCl

>  <Target> (1,852)
Adrenergic Receptor

>  <Form> (1,852)
hydrochloride

>  <CAS> (1,852)
869477-96-3

>  <URL> (1,852)
http://www.selleckchem.com/products/olodaterol-hydrochloride.html

$$$$

csChFnd80/07282111202D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1789    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
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  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
  9 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,853)
4227

>  <Formula> (1,853)
C17H27Cl2NO

>  <MolWeight> (1,853)
332.30838

>  <Cat> (1,853)
S5926

>  <Name> (1,853)
Pitolisant hydrochloride

>  <Synonyms> (1,853)
Tiprolisant hydrochloride, BF-2649 HCl

>  <Target> (1,853)
Histamine Receptor

>  <Form> (1,853)
hydrochloride

>  <CAS> (1,853)
903576-44-3

>  <URL> (1,853)
http://www.selleckchem.com/products/pitolisant-hydrochloride.html

$$$$

csChFnd80/07282111202D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,854)
4228

>  <Formula> (1,854)
C11H16ClN5

>  <MolWeight> (1,854)
253.73124

>  <Cat> (1,854)
S5927

>  <Name> (1,854)
Proguanil

>  <Synonyms> (1,854)
chlorguanide, chloroguanide

>  <Target> (1,854)
Anti-infection

>  <Form> (1,854)
Free Base

>  <CAS> (1,854)
500-92-5

>  <URL> (1,854)
http://www.selleckchem.com/products/proguanil.html

$$$$

csChFnd80/07282111202D

 16 16  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,855)
4229

>  <Formula> (1,855)
C15H22O

>  <MolWeight> (1,855)
218.33458

>  <Cat> (1,855)
S5928

>  <Name> (1,855)
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>  <Synonyms> (1,855)
N/A

>  <Target> (1,855)
Others

>  <Form> (1,855)
Free Base

>  <CAS> (1,855)
471-05-6

>  <URL> (1,855)
http://www.selleckchem.com/products/zerumbone.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,856)
4230

>  <Formula> (1,856)
C13H22O4

>  <MolWeight> (1,856)
242.31138

>  <Cat> (1,856)
S5929

>  <Name> (1,856)
4-Octyl Itaconate

>  <Synonyms> (1,856)
N/A

>  <Target> (1,856)
Nrf2

>  <Form> (1,856)
Free Base

>  <CAS> (1,856)
3133-16-2

>  <URL> (1,856)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (1,857)
4234

>  <Formula> (1,857)
C25H32N2O4

>  <MolWeight> (1,857)
424.53258

>  <Cat> (1,857)
S5935

>  <Name> (1,857)
Alvimopan

>  <Synonyms> (1,857)
LY 246736, ADL 8-2698

>  <Target> (1,857)
Opioid Receptor

>  <Form> (1,857)
Free Base

>  <CAS> (1,857)
156053-89-3

>  <URL> (1,857)
http://www.selleckchem.com/products/alvimopan.html

$$$$

csChFnd80/07282111202D

 22 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,858)
4235

>  <Formula> (1,858)
C19H33NO2

>  <MolWeight> (1,858)
307.47082

>  <Cat> (1,858)
S5950

>  <Name> (1,858)
Fingolimod

>  <Form> (1,858)
Free Base

>  <CAS> (1,858)
162359-55-9

$$$$

csChFnd80/07282111202D

 25 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,859)
4242

>  <Formula> (1,859)
C17H13ClNO5P

>  <MolWeight> (1,859)
377.715581

>  <Cat> (1,859)
S8409

>  <Name> (1,859)
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>  <Synonyms> (1,859)
N/A

>  <Target> (1,859)
Epigenetic Reader Do

>  <Form> (1,859)
Free Base

>  <CAS> (1,859)
18228-17-6

>  <URL> (1,859)
http://www.selleckchem.com/products/kg-501-2-naphthol-as-e-phosphate.html

$$$$

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>  <MolWeight> (1,860)
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>  <Cat> (1,860)
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>  <Synonyms> (1,860)
N/A

>  <Target> (1,860)
PI3K

>  <Form> (1,860)
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>  <CAS> (1,860)
1362850-20-1

>  <URL> (1,860)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/07282111202D

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>  <Formula> (1,861)
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>  <MolWeight> (1,861)
632.5398696

>  <Cat> (1,861)
S8689

>  <Name> (1,861)
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>  <Synonyms> (1,861)
N/A

>  <Target> (1,861)
Liver X Receptor

>  <Form> (1,861)
Free Base

>  <CAS> (1,861)
610318-03-1

>  <URL> (1,861)
http://www.selleckchem.com/products/rgx-104.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (1,862)
4255

>  <Formula> (1,862)
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>  <MolWeight> (1,862)
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>  <Cat> (1,862)
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>  <Name> (1,862)
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>  <Synonyms> (1,862)
N/A

>  <Target> (1,862)
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>  <Form> (1,862)
Free Base

>  <CAS> (1,862)
2138861-99-9

>  <URL> (1,862)
http://www.selleckchem.com/products/abbv-744.html

$$$$

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>  <Formula> (1,864)
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>  <MolWeight> (1,864)
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>  <Cat> (1,864)
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>  <Name> (1,864)
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>  <Synonyms> (1,864)
N/A

>  <Target> (1,864)
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>  <Form> (1,864)
Free Base

>  <CAS> (1,864)
790702-57-7

>  <URL> (1,864)
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>  <MolWeight> (1,865)
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>  <Synonyms> (1,865)
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>  <Target> (1,865)
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>  <CAS> (1,865)
1354690-24-6

>  <URL> (1,865)
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1467093-03-3

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>  <CAS> (1,867)
2229039-45-4

>  <URL> (1,867)
http://www.selleckchem.com/products/zl0420.html

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csChFnd80/07282111202D

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>  <MolWeight> (1,868)
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>  <Synonyms> (1,868)
N/A

>  <Target> (1,868)
PPAR

>  <Form> (1,868)
Free Base

>  <CAS> (1,868)
927961-18-0

>  <URL> (1,868)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

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csChFnd80/07282111202D

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>  <Formula> (1,869)
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>  <MolWeight> (1,869)
368.51238

>  <Cat> (1,869)
S8771

>  <Name> (1,869)
IDF-11774

>  <Synonyms> (1,869)
N/A

>  <Target> (1,869)
HIF

>  <Form> (1,869)
Free Base

>  <CAS> (1,869)
1429054-28-3

>  <URL> (1,869)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9002 L-Fucose.cdx
csChFnd80/07282111202D

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>  <Formula> (1,870)
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>  <MolWeight> (1,870)
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>  <Cat> (1,870)
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free base

>  <CAS> (1,870)
2438-80-4

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/07282111202D

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>  <Formula> (1,871)
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>  <MolWeight> (1,871)
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>  <Cat> (1,871)
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>  <Name> (1,871)
Homoharringtonine

>  <CAS> (1,871)
26833-87-4

$$$$
S9016 Dipsacoside B.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,875)
4287

>  <Formula> (1,875)
C22H36O3

>  <MolWeight> (1,875)
348.51944

>  <Cat> (1,875)
S9033

>  <Name> (1,875)
Incensole acetate

>  <Form> (1,875)
free base

>  <CAS> (1,875)
34701-53-6

$$$$
S9034 Isochlorogenic acid C.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,876)
4288

>  <Formula> (1,876)
C25H24O12

>  <MolWeight> (1,876)
516.45086

>  <Cat> (1,876)
S9034

>  <Name> (1,876)
Isochlorogenic acid C

>  <Form> (1,876)
free base

>  <CAS> (1,876)
57378-72-0

$$$$
S9039 Albiflorin.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,877)
4289

>  <Formula> (1,877)
C23H28O11

>  <MolWeight> (1,877)
480.46182

>  <Cat> (1,877)
S9039

>  <Name> (1,877)
Albiflorin

>  <Form> (1,877)
free base

>  <CAS> (1,877)
39011-90-0

$$$$
S9043 6-Shogaol.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,878)
4290

>  <Formula> (1,878)
C17H24O3

>  <MolWeight> (1,878)
276.37066

>  <Cat> (1,878)
S9043

>  <Name> (1,878)
6-Shogaol

>  <Form> (1,878)
free base

>  <CAS> (1,878)
555-66-8

$$$$
S9050 Boldine.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,883)
4298

>  <Formula> (1,883)
C29H34O15

>  <MolWeight> (1,883)
622.57126

>  <Cat> (1,883)
S9054

>  <Name> (1,883)
Pectolinarin

>  <Form> (1,883)
free base

>  <CAS> (1,883)
28978-02-1

$$$$
S9055 Salvianolic acid A.cdx
csChFnd80/07282111202D

 36 38  0  0  0  0  0  0  0  0999 V2000
    3.6566    5.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9387    8.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8089    1.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  8  1  2  0  0  0  0
 11  2  2  0  0  0  0
 14  3  2  0  0  0  0
 28  3  1  0  0  0  0
  5  4  1  6  0  0  0
 21  4  2  0  0  0  0
 29  4  1  0  0  0  0
  5 10  1  0  0  0  0
 15  5  1  0  0  0  0
  6  8  1  0  0  0  0
  9  6  2  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
 22  7  2  0  0  0  0
 23  8  1  0  0  0  0
 25 11  1  0  0  0  0
 12 18  1  0  0  0  0
 16 12  2  0  0  0  0
 32 12  1  0  0  0  0
 13 20  1  0  0  0  0
 31 13  1  0  0  0  0
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 24 14  1  0  0  0  0
 34 14  1  0  0  0  0
 19 15  1  0  0  0  0
 36 16  1  0  0  0  0
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 35 17  1  0  0  0  0
 18 19  2  0  0  0  0
 30 19  1  0  0  0  0
 20 25  2  0  0  0  0
 23 24  2  0  0  0  0
 33 25  1  0  0  0  0
 26 30  2  0  0  0  0
 27 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,884)
4299

>  <Formula> (1,884)
C26H22O10

>  <MolWeight> (1,884)
494.44688

>  <Cat> (1,884)
S9055

>  <Name> (1,884)
Salvianolic acid A

>  <Form> (1,884)
free base

>  <CAS> (1,884)
96574-01-5

$$$$
S9057 Sinigrin.cdx
csChFnd80/07282111202D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.8369    3.5228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6376    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4312    3.4771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4510    2.0827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  1  0  0  0
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M  END
>  <Mol_ID> (1,885)
4301

>  <Formula> (1,885)
C10H16KNO9S2

>  <MolWeight> (1,885)
397.46364

>  <Cat> (1,885)
S9057

>  <Name> (1,885)
Sinigrin

>  <Form> (1,885)
free base

>  <CAS> (1,885)
3952-98-5

$$$$
S9061 Hydroxy safflor yellow A.cdx
csChFnd80/07282111202D

 43 46  0  0  0  0  0  0  0  0999 V2000
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    2.4239    5.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  2  0  0  0  0
 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (1,886)
4305

>  <Formula> (1,886)
C27H32O16

>  <MolWeight> (1,886)
612.53338

>  <Cat> (1,886)
S9061

>  <Name> (1,886)
Hydroxy safflor yellow A

>  <Form> (1,886)
free base

>  <CAS> (1,886)
78281-02-4

$$$$
S9062 4-Hydroxyisoleucine.cdx
csChFnd80/07282111202D

 10  9  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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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,887)
4306

>  <Formula> (1,887)
C6H13NO3

>  <MolWeight> (1,887)
147.17232

>  <Cat> (1,887)
S9062

>  <Name> (1,887)
4-Hydroxyisoleucine

>  <Form> (1,887)
free base

>  <CAS> (1,887)
781658-23-9

$$$$
S9063 Harringtonine.cdx
csChFnd80/07282111202D

 39 43  0  0  0  0  0  0  0  0999 V2000
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$$$$
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free base

>  <CAS> (1,905)
20633-67-4

$$$$
S9089 Magnoflorine.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,906)
4332

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342.40886

>  <Cat> (1,906)
S9089

>  <Name> (1,906)
Magnoflorine

>  <Form> (1,906)
free base

>  <CAS> (1,906)
88273

$$$$
S9090 Corilagin.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,907)
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>  <Formula> (1,907)
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>  <MolWeight> (1,907)
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>  <Cat> (1,907)
S9090

>  <Name> (1,907)
Corilagin

>  <Form> (1,907)
free base

>  <CAS> (1,907)
23094-69-1

$$$$
S9091 10-Gingerol.cdx
csChFnd80/07282111202D

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>  <Formula> (1,908)
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>  <MolWeight> (1,908)
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>  <Cat> (1,908)
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>  <Name> (1,908)
10-Gingerol

>  <Form> (1,908)
free base

>  <CAS> (1,908)
23513-15-7

$$$$
S9092 Norisoboldine.cdx
csChFnd80/07282111202D

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23599-69-1

$$$$
S9094 Pogostone.cdx
csChFnd80/07282111202D

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23800-56-8

$$$$
S9095 Senegenin.cdx
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2469-34-3

$$$$
S9098 Dehydrodiisoeugenol.cdx
csChFnd80/07282111202D

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>  <Cat> (1,912)
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>  <Form> (1,912)
free base

>  <CAS> (1,912)
2680-81-1

$$$$
S9099 Orientin.cdx
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$$$$
S9118 Beta-Asarone.cdx
csChFnd80/07282111202D

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$$$$
S9120 Scutellarein.cdx
csChFnd80/07282111202D

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529-53-3

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S9121 Irigenin.cdx
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S9122 Tectorigenin.cdx
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$$$$
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64849-39-4

$$$$
S9132 Harpagide.cdx
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M  END
>  <Mol_ID> (1,937)
4370

>  <Formula> (1,937)
C15H22O2

>  <MolWeight> (1,937)
234.33398

>  <Cat> (1,937)
S9135

>  <Name> (1,937)
Artemisic acid

>  <Form> (1,937)
free base

>  <CAS> (1,937)
80286-58-4

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,938)
4371

>  <Formula> (1,938)
C16H18O9

>  <MolWeight> (1,938)
354.30872

>  <Cat> (1,938)
S9136

>  <Name> (1,938)
Neochlorogenic acid

>  <Form> (1,938)
free base

>  <CAS> (1,938)
906-33-2

$$$$
S9137 Erianin.cdx
csChFnd80/07282111202D

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 16  8  1  0  0  0  0
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 23 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,939)
4372

>  <Formula> (1,939)
C18H22O5

>  <MolWeight> (1,939)
318.36428

>  <Cat> (1,939)
S9137

>  <Name> (1,939)
Erianin

>  <Form> (1,939)
free base

>  <CAS> (1,939)
95041-90-0

$$$$
S9138 Picfeltarraenin IA.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,940)
4373

>  <Formula> (1,940)
C41H62O13

>  <MolWeight> (1,940)
762.92318

>  <Cat> (1,940)
S9138

>  <Name> (1,940)
Picfeltarraenin IA

>  <Form> (1,940)
free base

>  <CAS> (1,940)
97230-47-2

$$$$
S9140 Pulegone.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,941)
4375

>  <Formula> (1,941)
C10H16O

>  <MolWeight> (1,941)
152.23344

>  <Cat> (1,941)
S9140

>  <Name> (1,941)
Pulegone

>  <Form> (1,941)
free base

>  <CAS> (1,941)
89-82-7

$$$$
S9141 Berbamine.cdx
csChFnd80/07282111202D

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Berbamine

>  <Form> (1,942)
free base

>  <CAS> (1,942)
478-61-5

$$$$
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csChFnd80/07282111202D

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4378

>  <Formula> (1,943)
C42H65NO16

>  <MolWeight> (1,943)
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>  <Cat> (1,943)
S9143

>  <Name> (1,943)
Ammonium Glycyrrhizate

>  <Form> (1,943)
free base

>  <CAS> (1,943)
53956-04-0

$$$$
S9146 Anwuligan.cdx
csChFnd80/07282111202D

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4379

>  <Formula> (1,944)
C20H24O4

>  <MolWeight> (1,944)
328.40216

>  <Cat> (1,944)
S9146

>  <Name> (1,944)
Anwuligan

>  <Form> (1,944)
free base

>  <CAS> (1,944)
107534-93-0

$$$$
S9148 Peiminine.cdx
csChFnd80/07282111202D

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38642-49-8

$$$$
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csChFnd80/07282111202D

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Chelidonine

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free base

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476-32-4

$$$$
S9155 Aurantio-obtusin.cdx
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>  <Cat> (1,948)
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67979-25-3

$$$$
S9163 Rhapontigenin.cdx
csChFnd80/07282111202D

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494.4884

>  <Cat> (1,953)
S9171

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Harpagoside

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free base

>  <CAS> (1,953)
19210-12-9

$$$$
S9172 Phellodendrine.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,954)
4398

>  <Formula> (1,954)
C20H24NO4+

>  <MolWeight> (1,954)
342.40886

>  <Cat> (1,954)
S9172

>  <Name> (1,954)
Phellodendrine

>  <Form> (1,954)
free base

>  <CAS> (1,954)
6873-13-8

$$$$
S9173 Sec-O-Glucosylhamaudol.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,955)
4399

>  <Formula> (1,955)
C21H26O10

>  <MolWeight> (1,955)
438.42514

>  <Cat> (1,955)
S9173

>  <Name> (1,955)
Sec-O-Glucosylhamaudol

>  <Form> (1,955)
free base

>  <CAS> (1,955)
80681-44-3

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,956)
4400

>  <Formula> (1,956)
C11H6O4

>  <MolWeight> (1,956)
202.16294

>  <Cat> (1,956)
S9174

>  <Name> (1,956)
Xanthotoxol

>  <Form> (1,956)
free base

>  <CAS> (1,956)
2009-24-7

$$$$
S9178 Sinapine thiocyanate.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,957)
4402

>  <Formula> (1,957)
C17H24N2O5S

>  <MolWeight> (1,957)
368.44786

>  <Cat> (1,957)
S9178

>  <Name> (1,957)
Sinapine thiocyanate

>  <Form> (1,957)
free base

>  <CAS> (1,957)
7431-77-8

$$$$
S9180 Tussilagone.cdx
csChFnd80/07282111202D

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104012-37-5

$$$$
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>  <Cat> (1,959)
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13137-64-9

$$$$
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M  END
>  <Mol_ID> (1,961)
4408

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C34H44O19

>  <MolWeight> (1,961)
756.70176

>  <Cat> (1,961)
S9184

>  <Name> (1,961)
Forsythoside B

>  <Form> (1,961)
free base

>  <CAS> (1,961)
81525-13-5

$$$$
S9185 Nitidine Chloride.cdx
csChFnd80/07282111202D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,962)
4409

>  <Formula> (1,962)
C21H18ClNO4

>  <MolWeight> (1,962)
383.82492

>  <Cat> (1,962)
S9185

>  <Name> (1,962)
Nitidine Chloride

>  <Form> (1,962)
free base

>  <CAS> (1,962)
13063-04-2

$$$$
S9188 Magnoflorinechloride.cdx
csChFnd80/07282111202D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,963)
4411

>  <Formula> (1,963)
C20H24ClNO4

>  <MolWeight> (1,963)
377.86186

>  <Cat> (1,963)
S9188

>  <Name> (1,963)
Magnoflorinechloride

>  <Form> (1,963)
free base

>  <CAS> (1,963)
6681-18-1

$$$$
S9190 Oroxin B.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,964)
4413

>  <Formula> (1,964)
C27H30O15

>  <MolWeight> (1,964)
594.5181

>  <Cat> (1,964)
S9190

>  <Name> (1,964)
Oroxin B

>  <Form> (1,964)
free base

>  <CAS> (1,964)
114482-86-9

$$$$
S9200 Pneumocandin B0.cdx
csChFnd80/07282111202D

 82 85  0  0  0  0  0  0  0  0999 V2000
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135575-42-7

$$$$
S9204 Oroxylin A.cdx
csChFnd80/07282111202D

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S9204

>  <Name> (1,966)
Oroxylin A

>  <Form> (1,966)
free base

>  <CAS> (1,966)
480-11-5

$$$$
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M  END
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>  <Cat> (1,967)
S9217

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Complanatuside

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free base

>  <CAS> (1,967)
116183-66-5

$$$$
S9218 Phytolaccagenin.cdx
csChFnd80/07282111202D

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>  <Formula> (1,968)
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>  <MolWeight> (1,968)
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>  <Cat> (1,968)
S9218

>  <Name> (1,968)
Phytolaccagenin

>  <Form> (1,968)
free base

>  <CAS> (1,968)
1802-12-6

$$$$
S9220 Stylopine hydrochloride.cdx
csChFnd80/07282111202D

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4428

>  <Formula> (1,969)
C19H18ClNO4

>  <MolWeight> (1,969)
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>  <Cat> (1,969)
S9220

>  <Name> (1,969)
Stylopine hydrochloride

>  <Form> (1,969)
free base

>  <CAS> (1,969)
96087-21-7

$$$$
S9221 Ferulaldehyde.cdx
csChFnd80/07282111202D

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>  <Formula> (1,970)
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>  <MolWeight> (1,970)
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>  <Cat> (1,970)
S9221

>  <Name> (1,970)
Ferulaldehyde

>  <Form> (1,970)
free base

>  <CAS> (1,970)
458-36-6

$$$$
S9222 Dipotassium glycyrrhizinate.cdx
csChFnd80/07282111202D

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Dipotassium glycyrrhizinate

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free base

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68797-35-3

$$$$
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csChFnd80/07282111202D

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Dehydroandrographolide Succinate

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free base

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786593-06-4

$$$$

csChFnd80/07282111202D

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Indirubin-3'-oxime

>  <Target> (1,973)
CDK

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Free Base

>  <CAS> (1,973)
160807-49-8

>  <URL> (1,973)
http://www.selleck.cn/products/indirubin-3-monoxime.html

$$$$

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IL Receptor

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Free Base

>  <CAS> (1,974)
1042672-97-8

>  <URL> (1,974)
http://www.selleck.cn/products/irak-inhibitor-6.html

$$$$
S9225 Santalol.cdx
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free base

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11031-45-1

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csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,984)
4449

>  <Formula> (1,984)
C27H32O14

>  <MolWeight> (1,984)
580.53458

>  <Cat> (1,984)
S9242

>  <Name> (1,984)
Narirutin

>  <Form> (1,984)
free base

>  <CAS> (1,984)
14259-46-2

$$$$
S9243 Protosappanin B.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,985)
4450

>  <Formula> (1,985)
C16H16O6

>  <MolWeight> (1,985)
304.29464

>  <Cat> (1,985)
S9243

>  <Name> (1,985)
Protosappanin B

>  <CAS> (1,985)
102036-29-3

$$$$
S9245 Phellodendrine chloride.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,986)
4451

>  <Formula> (1,986)
C20H24ClNO4

>  <MolWeight> (1,986)
377.86186

>  <Cat> (1,986)
S9245

>  <Name> (1,986)
Phellodendrine chloride

>  <Form> (1,986)
free base

>  <CAS> (1,986)
104112-82-5

$$$$
S9246 Tiliroside.cdx
csChFnd80/07282111202D

 43 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,987)
4452

>  <Formula> (1,987)
C30H26O13

>  <MolWeight> (1,987)
594.51964

>  <Cat> (1,987)
S9246

>  <Name> (1,987)
Tiliroside

>  <Form> (1,987)
free base

>  <CAS> (1,987)
20316-62-5

$$$$
S9248 Homoorientin.cdx
csChFnd80/07282111202D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,988)
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S9248

>  <Name> (1,988)
Homoorientin

>  <CAS> (1,988)
4261-42-1

$$$$
S9252 Corydaline.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,989)
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>  <Formula> (1,989)
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>  <MolWeight> (1,989)
369.45408

>  <Cat> (1,989)
S9252

>  <Name> (1,989)
Corydaline

>  <Form> (1,989)
free base

>  <CAS> (1,989)
518-69-4

$$$$
S9254 Skimmin.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,990)
4459

>  <Formula> (1,990)
C15H16O8

>  <MolWeight> (1,990)
324.28274

>  <Cat> (1,990)
S9254

>  <Name> (1,990)
Skimmin

>  <Form> (1,990)
free base

>  <CAS> (1,990)
93-39-0

$$$$
S9257 Acetylshikonin.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,991)
4462

>  <Formula> (1,991)
C18H18O6

>  <MolWeight> (1,991)
330.33192

>  <Cat> (1,991)
S9257

>  <Name> (1,991)
Acetylshikonin

>  <Form> (1,991)
free base

>  <CAS> (1,991)
24502-78-1

$$$$
S9259 Lithospermic acid.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,992)
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>  <Formula> (1,992)
C27H22O12

>  <MolWeight> (1,992)
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>  <Cat> (1,992)
S9259

>  <Name> (1,992)
Lithospermic acid

>  <Form> (1,992)
free base

>  <CAS> (1,992)
28831-65-4

$$$$
S9260 Nodakenin.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,993)
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>  <Formula> (1,993)
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>  <MolWeight> (1,993)
408.39916

>  <Cat> (1,993)
S9260

>  <Name> (1,993)
Nodakenin

>  <Form> (1,993)
free base

>  <CAS> (1,993)
495-31-8

$$$$
S9272 Koumine.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (1,994)
4470

>  <Formula> (1,994)
C20H22N2O

>  <MolWeight> (1,994)
306.40148

>  <Cat> (1,994)
S9272

>  <Name> (1,994)
Koumine

>  <Form> (1,994)
free base

>  <CAS> (1,994)
1358-76-5

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (1,995)
4473

>  <Formula> (1,995)
C19H21N3O2S

>  <MolWeight> (1,995)
355.45394

>  <Cat> (1,995)
S2070

>  <Name> (1,995)
ISCK03

>  <Synonyms> (1,995)
N-(4-imidazol-1-yl phenyl)sulfonamide

>  <Target> (1,995)
c-Kit

>  <Form> (1,995)
Free Base

>  <CAS> (1,995)
945526-43-2

>  <URL> (1,995)
http://www.selleck.cn/products/isck03.html

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (1,996)
4477

>  <Formula> (1,996)
C20H18O5

>  <MolWeight> (1,996)
338.35392

>  <Cat> (1,996)
S9280

>  <Name> (1,996)
Demethoxycurcumin

>  <Form> (1,996)
free base

>  <CAS> (1,996)
22608-11-3

$$$$
S9281 Peimine.cdx
csChFnd80/07282111202D

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M  END
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>  <Cat> (1,997)
S9281

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Peimine

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free base

>  <CAS> (1,997)
23496-41-5

$$$$
S9282 Isochlorogenic acid A.cdx
csChFnd80/07282111202D

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C25H24O12

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516.45086

>  <Cat> (1,998)
S9282

>  <Name> (1,998)
Isochlorogenic acid A

>  <Form> (1,998)
free base

>  <CAS> (1,998)
2450-53-5

$$$$
S9284 Aloesin.cdx
csChFnd80/07282111202D

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>  <Cat> (1,999)
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>  <Name> (1,999)
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free base

>  <CAS> (1,999)
30861-27-9

$$$$
S9285 Fargesin.cdx
csChFnd80/07282111202D

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>  <Cat> (2,000)
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free base

>  <CAS> (2,000)
31008-19-2

$$$$
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csChFnd80/07282111202D

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55916-51-3

$$$$
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4512

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>  <Cat> (2,018)
S9324

>  <Name> (2,018)
Alnustone

>  <Form> (2,018)
free base

>  <CAS> (2,018)
33457-62-4

$$$$
P1017 Octreotide Acetate.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (2,019)
4514

>  <Formula> (2,019)
C49H66N10O10S2

>  <MolWeight> (2,019)
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>  <Cat> (2,019)
P1017

>  <Name> (2,019)
Octreotide Acetate

>  <Form> (2,019)
Acetate

>  <CAS> (2,019)
79517-01-4

$$$$
S5399 Chlorprothixene hydrochloride.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (2,020)
4519

>  <Formula> (2,020)
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>  <MolWeight> (2,020)
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>  <Cat> (2,020)
S5399

>  <Name> (2,020)
Chlorprothixene hydrochloride

>  <Target> (2,020)
AmpC Beta-Lactamase

>  <Form> (2,020)
free base

>  <CAS> (2,020)
6469-93-8

>  <URL> (2,020)
http://selleckchem.com/products/.html

$$$$
S5418 Parecoxib Sodium.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,021)
4521

>  <Formula> (2,021)
C19H17N2NaO4S

>  <MolWeight> (2,021)
392.40405

>  <Cat> (2,021)
S5418

>  <Name> (2,021)
Parecoxib Sodium

>  <Target> (2,021)
calcium channel

>  <Form> (2,021)
free base

>  <CAS> (2,021)
198470-85-8

>  <URL> (2,021)
http://selleckchem.com/products/.html

$$$$
S5531 Doripenem.cdx
csChFnd80/07282111202D

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    4.1569    2.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
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  5 10  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (2,022)
4522

>  <Formula> (2,022)
C15H24N4O6S2

>  <MolWeight> (2,022)
420.50426

>  <Cat> (2,022)
S5531

>  <Name> (2,022)
Doripenem

>  <Target> (2,022)
Bacterial

>  <Form> (2,022)
free base

>  <CAS> (2,022)
148016-81-3

>  <URL> (2,022)
http://selleckchem.com/products/.html

$$$$
S5533 Tobramycin sulfate.cdx
csChFnd80/07282111202D

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   10.9038   16.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9156   17.6208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,023)
4523

>  <Formula> (2,023)
C36H84N10O38S5

>  <MolWeight> (2,023)
1425.42136

>  <Cat> (2,023)
S5533

>  <Name> (2,023)
Tobramycin sulfate

>  <Form> (2,023)
free base

>  <CAS> (2,023)
79645-27-5

$$$$
S5591 Ectoine.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,024)
4525

>  <Formula> (2,024)
C6H10N2O2

>  <MolWeight> (2,024)
142.1558

>  <Cat> (2,024)
S5591

>  <Name> (2,024)
Ectoine

>  <Form> (2,024)
free base

>  <CAS> (2,024)
96702-03-3

$$$$
S5278 Tedizolid.cdx
csChFnd80/07282111202D

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    0.0000    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  2  0  0  0  0
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 22 26  1  0  0  0  0
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M  END
>  <Mol_ID> (2,025)
4528

>  <Formula> (2,025)
C17H15FN6O3

>  <MolWeight> (2,025)
370.3378032

>  <Cat> (2,025)
S5278

>  <Name> (2,025)
Tedizolid

>  <Target> (2,025)
Bacterial

>  <CAS> (2,025)
856866-72-3

>  <URL> (2,025)
http://selleckchem.com/products/.html

$$$$
S5370 10-Hydroxydecanoic acid.cdx
csChFnd80/07282111202D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0  0  0  0
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  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,026)
4529

>  <Formula> (2,026)
C10H20O3

>  <MolWeight> (2,026)
188.264

>  <Cat> (2,026)
S5370

>  <Name> (2,026)
10-Hydroxydecanoic acid

>  <Target> (2,026)
Others

>  <Form> (2,026)
free base

>  <CAS> (2,026)
1679-53-4

>  <URL> (2,026)
http://selleckchem.com/products/.html

$$$$
S5532 Erythromycin estolate.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,027)
4531

>  <Formula> (2,027)
C52H97NO18S

>  <MolWeight> (2,027)
1056.38748

>  <Cat> (2,027)
S5532

>  <Name> (2,027)
Erythromycin estolate

>  <Target> (2,027)
ABCB11

>  <Form> (2,027)
free base

>  <CAS> (2,027)
3521-62-8

>  <URL> (2,027)
http://selleckchem.com/products/.html

$$$$
S5535 Moxifloxacin.cdx
csChFnd80/07282111202D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,028)
4532

>  <Formula> (2,028)
C21H24FN3O4

>  <MolWeight> (2,028)
401.4313632

>  <Cat> (2,028)
S5535

>  <Name> (2,028)
 Moxifloxacin

>  <Form> (2,028)
free base

>  <CAS> (2,028)
151096-09-2

$$$$
S5054 Rifamycin sodium salt.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,029)
4540

>  <Formula> (2,029)
C37H46NNaO12

>  <MolWeight> (2,029)
719.75041

>  <Cat> (2,029)
S5054

>  <Name> (2,029)
Rifamycin sodium salt

>  <Target> (2,029)
Others

>  <CAS> (2,029)
14897-39-3

>  <URL> (2,029)
http://selleckchem.com/products/.html

$$$$
S5391 ¦Á-Boswellic acid.cdx
csChFnd80/07282111202D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,030)
4542

>  <Formula> (2,030)
C30H48O3

>  <MolWeight> (2,030)
456.70032

>  <Cat> (2,030)
S5391

>  <Name> (2,030)
¦Á-Boswellic acid

>  <Target> (2,030)
Others

>  <Form> (2,030)
free base

>  <CAS> (2,030)
471-66-9 

>  <URL> (2,030)
http://selleckchem.com/products/.html

$$$$
S5491 Lomefloxacin.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,031)
4544

>  <Formula> (2,031)
C17H19F2N3O3

>  <MolWeight> (2,031)
351.3478664

>  <Cat> (2,031)
S5491

>  <Name> (2,031)
Lomefloxacin

>  <Target> (2,031)
Bacterial

>  <Form> (2,031)
free base

>  <CAS> (2,031)
98079-51-7

>  <URL> (2,031)
http://selleckchem.com/products/.html

$$$$
S5640 Ethyl caffeate.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,032)
4548

>  <Formula> (2,032)
C11H12O4

>  <MolWeight> (2,032)
208.21058

>  <Cat> (2,032)
S5640

>  <Name> (2,032)
Ethyl caffeate

>  <Target> (2,032)
Cox-2, iNOS, NOS II, and PGE2

>  <CAS> (2,032)
102-37-4

>  <URL> (2,032)
http://selleckchem.com/products/.html

$$$$
S5700 Phthalylsulfathiazole.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,033)
4549

>  <Formula> (2,033)
C17H13N3O5S2

>  <MolWeight> (2,033)
403.43222

>  <Cat> (2,033)
S5700

>  <Name> (2,033)
Phthalylsulfathiazole

>  <Target> (2,033)
Bacterial

>  <Form> (2,033)
free base

>  <CAS> (2,033)
85-73-4

>  <URL> (2,033)
http://selleckchem.com/products/.html

$$$$
S5280 Dimemorfan phosphate.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,034)
4553

>  <Formula> (2,034)
C18H28NO4P

>  <MolWeight> (2,034)
353.392981

>  <Cat> (2,034)
S5280

>  <Name> (2,034)
Dimemorfan phosphate

>  <Target> (2,034)
ER-alpha

>  <CAS> (2,034)
36304-84-4

>  <URL> (2,034)
http://selleckchem.com/products/.html

$$$$
S5397 Chlorhexidine.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,035)
4559

>  <Formula> (2,035)
C22H30Cl2N10

>  <MolWeight> (2,035)
505.4466

>  <Cat> (2,035)
S5397

>  <Name> (2,035)
Chlorhexidine

>  <Target> (2,035)
Bacterial

>  <Form> (2,035)
free base

>  <CAS> (2,035)
55-56-1

>  <URL> (2,035)
http://selleckchem.com/products/.html

$$$$
S5477 Gefarnate.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (2,036)
4561

>  <Formula> (2,036)
C27H44O2

>  <MolWeight> (2,036)
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51-77-4

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22150-76-1
22150-76-1

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

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35700-23-3

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csChFnd80/07282111202D

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64506-49-6

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

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S5475 Novaluron.cdx
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M  END
>  <Mol_ID> (2,041)
4569

>  <Formula> (2,041)
C25H26N9NaO8S2

>  <MolWeight> (2,041)
667.64921

>  <Cat> (2,041)
S5487

>  <Name> (2,041)
Cefoperazone sodium

>  <Target> (2,041)
PPARd

>  <Form> (2,041)
free base

>  <CAS> (2,041)
62893-20-3

>  <URL> (2,041)
http://selleckchem.com/products/.html

$$$$
S3623 Ceftibuten (dihydrate).cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,042)
4571

>  <Formula> (2,042)
C15H18N4O8S2

>  <MolWeight> (2,042)
446.45542

>  <Cat> (2,042)
S3623

>  <Name> (2,042)
Ceftibuten (dihydrate)

>  <Synonyms> (2,042)
Sch-39720 dihydrate

>  <Target> (2,042)
Anti-infection

>  <CAS> (2,042)
118081-34-8

>  <URL> (2,042)
http://selleckchem.com/products/.html

$$$$
S5546 Sulfacetamide.cdx
csChFnd80/07282111202D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,043)
4573

>  <Formula> (2,043)
C8H10N2O3S

>  <MolWeight> (2,043)
214.2416

>  <Cat> (2,043)
S5546

>  <Name> (2,043)
Sulfacetamide

>  <Target> (2,043)
Bacterial

>  <Form> (2,043)
free base

>  <CAS> (2,043)
144-80-9

>  <URL> (2,043)
http://selleckchem.com/products/.html

$$$$
S5601 Balofloxacin Dihydrate.cdx
csChFnd80/07282111202D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,044)
4575

>  <Formula> (2,044)
C20H28FN3O6

>  <MolWeight> (2,044)
425.4512232

>  <Cat> (2,044)
S5601

>  <Name> (2,044)
Balofloxacin Dihydrate

>  <Target> (2,044)
PPARD

>  <Form> (2,044)
free base

>  <CAS> (2,044)
151060-21-8

>  <URL> (2,044)
http://selleckchem.com/products/.html

$$$$
S5609 Chicago Sky Blue 6B.cdx
csChFnd80/07282111202D

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 54 60  1  0  0  0  0
M  END
>  <Mol_ID> (2,045)
4581

>  <Formula> (2,045)
C34H24N6Na4O16S4

>  <MolWeight> (2,045)
992.80404

>  <Cat> (2,045)
S5609

>  <Name> (2,045)
Chicago Sky Blue 6B

>  <Target> (2,045)
Others

>  <Form> (2,045)
free base

>  <CAS> (2,045)
259444

>  <URL> (2,045)
http://selleckchem.com/products/.html

$$$$
S5478 Dantrolene sodium.cdx
csChFnd80/07282111202D

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    6.0763    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,046)
4584

>  <Formula> (2,046)
C14H9N4NaO5

>  <MolWeight> (2,046)
336.23483

>  <Cat> (2,046)
S5478

>  <Name> (2,046)
Dantrolene sodium

>  <Synonyms> (2,046)
"sodium;3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-oxo-4H-imidazol-2-olate
DANTROLENE S

>  <Target> (2,046)
calcium channel

>  <Form> (2,046)
free base

>  <CAS> (2,046)
14663-23-1

>  <URL> (2,046)
http://selleckchem.com/products/.html

$$$$
S5504 Ropivacaine.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,047)
4586

>  <Formula> (2,047)
C17H26N2O

>  <MolWeight> (2,047)
274.40114

>  <Cat> (2,047)
S5504

>  <Name> (2,047)
Ropivacaine

>  <Target> (2,047)
Potassium Channel

>  <CAS> (2,047)
84057-95-4

>  <URL> (2,047)
http://selleckchem.com/products/.html

$$$$
S5619 Betahistine.cdx
csChFnd80/07282111202D

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  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,048)
4588

>  <Formula> (2,048)
C8H12N2

>  <MolWeight> (2,048)
136.19428

>  <Cat> (2,048)
S5619

>  <Name> (2,048)
Betahistine

>  <Target> (2,048)
Histamine Receptor

>  <Form> (2,048)
free base

>  <CAS> (2,048)
5638-76-6

>  <URL> (2,048)
http://selleckchem.com/products/.html

$$$$
S5637 Cefotiam Hexetil Hydrochloride.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,049)
4589

>  <Formula> (2,049)
C27H39Cl2N9O7S3

>  <MolWeight> (2,049)
768.75566

>  <Cat> (2,049)
S5637

>  <Name> (2,049)
Cefotiam Hexetil Hydrochloride

>  <Target> (2,049)
Others

>  <Form> (2,049)
free base

>  <CAS> (2,049)
95789-30-3

>  <URL> (2,049)
http://selleckchem.com/products/.html

$$$$
S5638 Cefozopran hydrochloride.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,050)
4590

>  <Formula> (2,050)
C19H18ClN9O5S2

>  <MolWeight> (2,050)
551.98652

>  <Cat> (2,050)
S5638

>  <Name> (2,050)
Cefozopran hydrochloride

>  <Target> (2,050)
Others

>  <Form> (2,050)
free base

>  <CAS> (2,050)
113981-44-5

>  <URL> (2,050)
http://selleckchem.com/products/.html

$$$$
S9046 Berberine.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,051)
4592

>  <Formula> (2,051)
C20H18NO4+

>  <MolWeight> (2,051)
336.36122

>  <Cat> (2,051)
S9046

>  <Name> (2,051)
Berberine

>  <Form> (2,051)
free base

>  <CAS> (2,051)
2086-83-1

$$$$
S9047 Leonurine Hydrochloride.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (2,052)
4593

>  <Formula> (2,052)
C14H22ClN3O5

>  <MolWeight> (2,052)
347.79458

>  <Cat> (2,052)
S9047

>  <Name> (2,052)
Leonurine Hydrochloride

>  <Form> (2,052)
free base

>  <CAS> (2,052)
24735-18-0

$$$$
S9038 Calycosin.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (2,053)
4595

>  <Formula> (2,053)
C16H12O5

>  <MolWeight> (2,053)
284.26348

>  <Cat> (2,053)
S9038

>  <Name> (2,053)
Calycosin

>  <Form> (2,053)
free base

>  <CAS> (2,053)
20575-57-9

$$$$
S5704 Myclobutanil.cdx
csChFnd80/07282111202D

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5058-13-9

$$$$
S9018 Luteoloside.cdx
csChFnd80/07282111202D

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free base

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1268798

$$$$
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csChFnd80/07282111202D

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4612

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C30H46O5

>  <MolWeight> (2,064)
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>  <Cat> (2,064)
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>  <Name> (2,064)
Quillaic acid

>  <Form> (2,064)
free base

>  <CAS> (2,064)
631-01-6

$$$$
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csChFnd80/07282111202D

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(20R)Ginsenoside Rg3

>  <Form> (2,065)
free base

>  <CAS> (2,065)
38243-03-7

$$$$
S9022 20S-Ginsenoside Rg3.cdx
csChFnd80/07282111202D

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4614

>  <Formula> (2,066)
C42H72O13

>  <MolWeight> (2,066)
785.01328

>  <Cat> (2,066)
S9022

>  <Name> (2,066)
20S-Ginsenoside Rg3

>  <Form> (2,066)
free base

>  <CAS> (2,066)
14197-60-5

$$$$
S9040 Maslinic acid.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (2,067)
4615

>  <Formula> (2,067)
C30H48O4

>  <MolWeight> (2,067)
472.69972

>  <Cat> (2,067)
S9040

>  <Name> (2,067)
Maslinic acid

>  <Form> (2,067)
free base

>  <CAS> (2,067)
4373-41-5

$$$$
S5625 Ammonium lactate.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (2,068)
4618

>  <Formula> (2,068)
C3H9NO3

>  <MolWeight> (2,068)
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>  <Cat> (2,068)
S5625

>  <Name> (2,068)
Ammonium lactate

>  <Target> (2,068)
Nucleoprotein (Rift valley fever virus (STRA

>  <Form> (2,068)
free base

>  <CAS> (2,068)
515-98-0

>  <URL> (2,068)
http://selleckchem.com/products/.html

$$$$
S5649 Hydroxyzine pamoate.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (2,069)
4621

>  <Formula> (2,069)
C44H43ClN2O8

>  <MolWeight> (2,069)
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>  <Cat> (2,069)
S5649

>  <Name> (2,069)
Hydroxyzine pamoate

>  <Target> (2,069)
H1-receptor

>  <Form> (2,069)
free base

>  <CAS> (2,069)
10246-75-0

>  <URL> (2,069)
http://selleckchem.com/products/.html

$$$$
S5660 Clodronate disodium tetrahydrate.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (2,070)
4622

>  <Formula> (2,070)
CH10Cl2Na2O10P2

>  <MolWeight> (2,070)
360.917162

>  <Cat> (2,070)
S5660

>  <Name> (2,070)
Clodronate disodium tetrahydrate

>  <Target> (2,070)
Others

>  <Form> (2,070)
free base

>  <CAS> (2,070)
88416-50-6

>  <URL> (2,070)
http://selleckchem.com/products/.html

$$$$
S5662 Ranitidine.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (2,071)
4624

>  <Formula> (2,071)
C13H22N4O3S

>  <MolWeight> (2,071)
314.40378

>  <Cat> (2,071)
S5662

>  <Name> (2,071)
Ranitidine

>  <Target> (2,071)
Histamine Receptor

>  <Form> (2,071)
free base

>  <CAS> (2,071)
66357-35-5

>  <URL> (2,071)
http://selleckchem.com/products/.html

$$$$
S5664 Orphenadrine Hydrochloride.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (2,072)
4625

>  <Formula> (2,072)
C18H24ClNO

>  <MolWeight> (2,072)
305.84226

>  <Cat> (2,072)
S5664

>  <Name> (2,072)
Orphenadrine Hydrochloride

>  <Target> (2,072)
Others

>  <Form> (2,072)
free base

>  <CAS> (2,072)
341-69-5

>  <URL> (2,072)
http://selleckchem.com/products/.html

$$$$
S5724 Dichlorophene.cdx
csChFnd80/07282111202D

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>  <Mol_ID> (2,073)
4626

>  <Formula> (2,073)
C13H10Cl2O2

>  <MolWeight> (2,073)
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>  <Cat> (2,073)
S5724

>  <Name> (2,073)
Dichlorophene

>  <Target> (2,073)
VDR

>  <Form> (2,073)
free base

>  <CAS> (2,073)
97-23-4

>  <URL> (2,073)
http://selleckchem.com/products/.html

$$$$
S9328 5,6,7-Trimethoxyflavone.cdx
csChFnd80/07282111202D

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  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  2  0  0  0  0
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 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
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 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,074)
4630

>  <Formula> (2,074)
C18H16O5

>  <MolWeight> (2,074)
312.31664

>  <Cat> (2,074)
S9328

>  <Name> (2,074)
5,6,7-Trimethoxyflavone

>  <Form> (2,074)
free base

>  <CAS> (2,074)
973-67-1

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/07282111202D

 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
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    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
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  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
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 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,075)
4632

>  <Formula> (2,075)
C11H12O4

>  <MolWeight> (2,075)
208.21058

>  <Cat> (2,075)
S9341

>  <Name> (2,075)
3,4-Dimethoxycinnamic acid

>  <Form> (2,075)
free base

>  <CAS> (2,075)
2316-26-9

$$$$
S9342 1,4-Naphthoquinone.cdx
csChFnd80/07282111202D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4236    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8472    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,076)
4633

>  <Formula> (2,076)
C10H6O2

>  <MolWeight> (2,076)
158.15344

>  <Cat> (2,076)
S9342

>  <Name> (2,076)
1,4-Naphthoquinone

>  <Form> (2,076)
free base

>  <CAS> (2,076)
130-15-4

$$$$
S9344 DL-Methionine.cdx
csChFnd80/07282111202D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 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
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,077)
4634

>  <Formula> (2,077)
C5H11NO2S

>  <MolWeight> (2,077)
149.21134

>  <Cat> (2,077)
S9344

>  <Name> (2,077)
DL-Methionine

>  <Form> (2,077)
free base

>  <CAS> (2,077)
59-51-8

$$$$
S9359 Anthraquinone-2-carboxylic Acid.cdx
csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8412    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10 15  1  0  0  0  0
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 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,078)
4638

>  <Formula> (2,078)
C15H8O4

>  <MolWeight> (2,078)
252.22162

>  <Cat> (2,078)
S9359

>  <Name> (2,078)
Anthraquinone-2-carboxylic Acid

>  <Form> (2,078)
free base

>  <CAS> (2,078)
117-78-2

$$$$
S9377 Eugenyl acetate.cdx
csChFnd80/07282111202D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6461    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    0.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    4.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7123    4.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,079)
4642

>  <Formula> (2,079)
C12H14O3

>  <MolWeight> (2,079)
206.23776

>  <Cat> (2,079)
S9377

>  <Name> (2,079)
Eugenyl acetate

>  <Form> (2,079)
free base

>  <CAS> (2,079)
93-28-7

$$$$
S5729 Fosfosal.cdx
csChFnd80/07282111202D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
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 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,080)
4647

>  <Formula> (2,080)
C7H7O6P

>  <MolWeight> (2,080)
218.100641

>  <Cat> (2,080)
S5729

>  <Name> (2,080)
Fosfosal

>  <Target> (2,080)
GLI3

>  <Form> (2,080)
free base

>  <CAS> (2,080)
6064-83-1

>  <URL> (2,080)
http://selleckchem.com/products/.html

$$$$
S9338 Octyl gallate.cdx
csChFnd80/07282111202D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    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
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   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
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,081)
4650

>  <Formula> (2,081)
C15H22O5

>  <MolWeight> (2,081)
282.33218

>  <Cat> (2,081)
S9338

>  <Name> (2,081)
Octyl gallate

>  <Form> (2,081)
free base

>  <CAS> (2,081)
1034-01-1

$$$$
S5010 Indometacin Sodium.cdx
csChFnd80/07282111202D

 29 28  0  0  0  0  0  0  0  0999 V2000
    8.3023    6.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6408    6.9402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6343    4.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4607    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943    8.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    6.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0626    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,082)
4658

>  <Formula> (2,082)
C19H21ClNNaO7

>  <MolWeight> (2,082)
433.81531

>  <Cat> (2,082)
S5010

>  <Name> (2,082)
Indometacin Sodium

>  <Target> (2,082)
Others

>  <Form> (2,082)
sodium salt trihydrate 

>  <CAS> (2,082)
74252-25-8

>  <URL> (2,082)
http://selleckchem.com/products/.html

$$$$
S5730 Alimemazine Tartrate.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,083)
4666

>  <Formula> (2,083)
C40H50N4O6S2

>  <MolWeight> (2,083)
746.9782

>  <Cat> (2,083)
S5730

>  <Name> (2,083)
Alimemazine Tartrate

>  <Target> (2,083)
Others

>  <Form> (2,083)
tartrate

>  <CAS> (2,083)
4330-99-8 

>  <URL> (2,083)
http://selleckchem.com/products/.html

$$$$
GI254023X.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,084)
4667

>  <Formula> (2,084)
C21H33N3O4

>  <MolWeight> (2,084)
391.50442

>  <Cat> (2,084)
S8660

>  <Name> (2,084)
GI254023X

>  <Synonyms> (2,084)
GI 4023

>  <Target> (2,084)
Immunology & Inflammation related

>  <Form> (2,084)
free base

>  <CAS> (2,084)
260264-93-5

>  <URL> (2,084)
http://selleckchem.com/products/gi254023x.html

$$$$
S5652 Elbasvir.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,085)
4668

>  <Formula> (2,085)
C49H55N9O7

>  <MolWeight> (2,085)
882.0171

>  <Cat> (2,085)
S5652

>  <Name> (2,085)
Elbasvir

>  <Synonyms> (2,085)
MK8742

>  <Target> (2,085)
HCV Protease

>  <Form> (2,085)
free base

>  <CAS> (2,085)
1370468-36-2

>  <URL> (2,085)
http://selleckchem.com/products/elbasvir.html

$$$$
S5654 Indacaterol.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,086)
4669

>  <Formula> (2,086)
C24H28N2O3

>  <MolWeight> (2,086)
392.49072

>  <Cat> (2,086)
S5654

>  <Name> (2,086)
Indacaterol

>  <Synonyms> (2,086)
N/A

>  <Target> (2,086)
Adrenergic Receptor

>  <Form> (2,086)
free base

>  <CAS> (2,086)
312753-06-3

>  <URL> (2,086)
http://selleckchem.com/products/indacaterol.html

$$$$
S5657 Ertapenem sodium.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,087)
4671

>  <Formula> (2,087)
C22H24N3NaO7S

>  <MolWeight> (2,087)
497.49663

>  <Cat> (2,087)
S5657

>  <Name> (2,087)
Ertapenem sodium

>  <Synonyms> (2,087)
MK826

>  <Target> (2,087)
Anti-infection

>  <Form> (2,087)
sodium salt

>  <CAS> (2,087)
153773-82-1

>  <URL> (2,087)
http://selleckchem.com/products/ertapenem-sodium.html

$$$$
S5659 Emedastine.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,088)
4672

>  <Formula> (2,088)
C17H26N4O

>  <MolWeight> (2,088)
302.41454

>  <Cat> (2,088)
S5659

>  <Name> (2,088)
Emedastine

>  <Synonyms> (2,088)
N/A

>  <Target> (2,088)
Histamine Receptor

>  <Form> (2,088)
free base

>  <CAS> (2,088)
87233-61-2

>  <URL> (2,088)
http://selleckchem.com/products/emedastine.html

$$$$
S5661 Tiaprofenic acid.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,089)
4673

>  <Formula> (2,089)
C14H12O3S

>  <MolWeight> (2,089)
260.30828

>  <Cat> (2,089)
S5661

>  <Name> (2,089)
Tiaprofenic acid

>  <Synonyms> (2,089)
Tiaprofensaeure, Acido tiaprofenico

>  <Target> (2,089)
Immunology & Inflammation related

>  <Form> (2,089)
free base

>  <CAS> (2,089)
33005-95-7

>  <URL> (2,089)
http://selleckchem.com/products/tiaprofenic-acid.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,090)
4676

>  <Formula> (2,090)
C21H28O2

>  <MolWeight> (2,090)
312.44582

>  <Cat> (2,090)
S5709

>  <Name> (2,090)
Norgestrel

>  <Target> (2,090)
CDK

>  <Form> (2,090)
free base

>  <CAS> (2,090)
6533-00-2 

>  <URL> (2,090)
http://selleckchem.com/products/abemaciclib.html

$$$$
S5711 Deracoxib.cdx
csChFnd80/07282111202D

 27 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,091)
4677

>  <Formula> (2,091)
C17H14F3N3O3S

>  <MolWeight> (2,091)
397.3715696

>  <Cat> (2,091)
S5711

>  <Name> (2,091)
Deracoxib

>  <Synonyms> (2,091)
SC-046

>  <Target> (2,091)
COX

>  <Form> (2,091)
free base

>  <CAS> (2,091)
169590-41-4 

>  <URL> (2,091)
http://selleckchem.com/products/deracoxib.html

$$$$
Tamsulosin.cdx
csChFnd80/07282111202D

 28 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,092)
4682

>  <Formula> (2,092)
C20H28N2O5S

>  <MolWeight> (2,092)
408.51172

>  <Cat> (2,092)
S1435

>  <Name> (2,092)
Tamsulosin

>  <Target> (2,092)
alpha1 adrenoreceptor

>  <CAS> (2,092)
106133-20-4

>  <URL> (2,092)
https://www.selleckchem.com/products/Tamsulosin-hydrochloride.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/07282111202D

 25 28  0  0  0  0  0  0  0  0999 V2000
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4687

>  <Formula> (2,093)
C20H21N3O2

>  <MolWeight> (2,093)
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>  <Cat> (2,093)
S8049

>  <Name> (2,093)
Tubastatin A

>  <Target> (2,093)
others

>  <CAS> (2,093)
1252003-15-8

>  <URL> (2,093)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/07282111202D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,094)
4689

>  <Formula> (2,094)
C21H20FN3O6S

>  <MolWeight> (2,094)
461.4634032

>  <Cat> (2,094)
S2071

>  <Name> (2,094)
Prulifloxacin (NM441, AF 3013)

>  <Synonyms> (2,094)
N/A

>  <Target> (2,094)
Others

>  <Form> (2,094)
Free Base

>  <CAS> (2,094)
123447-62-1

>  <URL> (2,094)
http://www.selleckchem.com/products/prulifloxacin-pruvel.html

$$$$

csChFnd80/07282111202D

 23 22  0  0  0  0  0  0  0  0999 V2000
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A   23
0.5H2O
M  END
>  <Mol_ID> (2,095)
4690

>  <Formula> (2,095)
C16H23ClN2O3R

>  <MolWeight> (2,095)
326.81842

>  <Cat> (2,095)
S2083

>  <Name> (2,095)
Procaterol HCl

>  <Synonyms> (2,095)
OPC-2009

>  <Target> (2,095)
Adrenergic Receptor

>  <Form> (2,095)
hydrochloride

>  <CAS> (2,095)
62929-91-3

>  <URL> (2,095)
http://www.selleckchem.com/products/procaterol-hcl.html

$$$$

csChFnd80/07282111202D

 32 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,096)
4692

>  <Formula> (2,096)
C20H34AuO9PS

>  <MolWeight> (2,096)
678.483871

>  <Cat> (2,096)
S4307

>  <Name> (2,096)
Auranofin

>  <Synonyms> (2,096)
SKF39162

>  <Target> (2,096)
Others

>  <Form> (2,096)
Free Base

>  <CAS> (2,096)
34031-32-8

>  <URL> (2,096)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/07282111202D

 12  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,097)
4697

>  <Formula> (2,097)
C6H17Cl2N3S

>  <MolWeight> (2,097)
234.19028

>  <Cat> (2,097)
S4320

>  <Name> (2,097)
Dimaprit 2HCl

>  <Synonyms> (2,097)
N/A

>  <Target> (2,097)
Others

>  <Form> (2,097)
Dihydrochloride

>  <CAS> (2,097)
23256-33-9

>  <URL> (2,097)
http://www.selleckchem.com/products/dimaprit-2hcl.html

$$$$

csChFnd80/07282111202D

 49 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,098)
4699

>  <Formula> (2,098)
C29H27ClN2O14S

>  <MolWeight> (2,098)
695.04768

>  <Cat> (2,098)
S4331

>  <Name> (2,098)
Meclocycline Sulfosalicylate 

>  <Synonyms> (2,098)
N/A

>  <Target> (2,098)
Others

>  <Form> (2,098)
sulfosalicylate

>  <CAS> (2,098)
73816-42-9

>  <URL> (2,098)
http://www.selleckchem.com/products/meclocycline-sulfosalicylate.html

$$$$

csChFnd80/07282111202D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,099)
4700

>  <Formula> (2,099)
C22H32O3

>  <MolWeight> (2,099)
344.48768

>  <Cat> (2,099)
S4332

>  <Name> (2,099)
Medrysone

>  <Synonyms> (2,099)
N/A

>  <Target> (2,099)
Others

>  <Form> (2,099)
Free Base

>  <CAS> (2,099)
2668-66-8

>  <URL> (2,099)
http://www.selleckchem.com/products/medrysone.html

$$$$

csChFnd80/07282111202D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,100)
4705

>  <Formula> (2,100)
C24H26N2O6

>  <MolWeight> (2,100)
438.47304

>  <Cat> (2,100)
S4367

>  <Name> (2,100)
Suxibuzone

>  <Synonyms> (2,100)
N/A

>  <Target> (2,100)
Others

>  <Form> (2,100)
Free Base

>  <CAS> (2,100)
27470-51-5

>  <URL> (2,100)
http://www.selleckchem.com/products/suxibuzone.html

$$$$

csChFnd80/07282111202D

 31 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,101)
4707

>  <Formula> (2,101)
C23H34O5

>  <MolWeight> (2,101)
390.51306

>  <Cat> (2,101)
S4396

>  <Name> (2,101)
Digoxigenin

>  <Synonyms> (2,101)
Lanadigigenin

>  <Target> (2,101)
Others

>  <Form> (2,101)
Free Base

>  <CAS> (2,101)
1672-46-4

>  <URL> (2,101)
http://www.selleckchem.com/products/digoxigenin.html

$$$$

csChFnd80/07282111202D

 12 12  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,102)
4712

>  <Formula> (2,102)
C9H11NO2

>  <MolWeight> (2,102)
165.18914

>  <Cat> (2,102)
S4524

>  <Name> (2,102)
2-Ethoxybenzamide

>  <Synonyms> (2,102)
Ethenzamide

>  <Target> (2,102)
Immunology & Inflamm

>  <Form> (2,102)
Free Base

>  <CAS> (2,102)
938-73-8

>  <URL> (2,102)
http://www.selleckchem.com/products/2-ethoxybenzamide.html

$$$$

csChFnd80/07282111202D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,103)
4713

>  <Formula> (2,103)
C8H15NO3

>  <MolWeight> (2,103)
173.2096

>  <Cat> (2,103)
S4534

>  <Name> (2,103)
6-Acetamidohexanoic acid

>  <Synonyms> (2,103)
6-Acetamidocaproic acid

>  <Target> (2,103)
Others

>  <Form> (2,103)
Free Base

>  <CAS> (2,103)
57-08-9

>  <URL> (2,103)
http://www.selleckchem.com/products/6-acetamidohexanoic-acid.html

$$$$

csChFnd80/07282111202D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,104)
4714

>  <Formula> (2,104)
C9H7NO

>  <MolWeight> (2,104)
145.15798

>  <Cat> (2,104)
S4547

>  <Name> (2,104)
8-Hydroxyquinoline

>  <Synonyms> (2,104)
8-Oxychinolin, 8-Quinolinol, Oxine

>  <Target> (2,104)
Anti-infection

>  <Form> (2,104)
Free Base

>  <CAS> (2,104)
148-24-3

>  <URL> (2,104)
http://www.selleckchem.com/products/8-hydroxyquinoline.html

$$$$

csChFnd80/07282111202D

 20 20  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    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
    7.2746    1.4000    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
    7.2746    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 I   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
    3.6373    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
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 I   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
    6.0622    6.3000    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
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,105)
4715

>  <Formula> (2,105)
C11H9I3N2O4

>  <MolWeight> (2,105)
613.91357

>  <Cat> (2,105)
S4563

>  <Name> (2,105)
Diatrizoic acid

>  <Synonyms> (2,105)
Amidotrizoic acid, Diatrizoate

>  <Target> (2,105)
Others

>  <Form> (2,105)
Free Base

>  <CAS> (2,105)
117-96-4

>  <URL> (2,105)
http://www.selleckchem.com/products/diatrizoic-acid.html

$$$$

csChFnd80/07282111202D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.0397    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1244    2.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9154    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0470    2.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    3.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    2.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    0.8155    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  1  0  0  0
  3  4  1  1  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,106)
4717

>  <Formula> (2,106)
C6H10O6

>  <MolWeight> (2,106)
178.14

>  <Cat> (2,106)
S4676

>  <Name> (2,106)
Gluconolactone

>  <Synonyms> (2,106)
N/A

>  <Target> (2,106)
Others

>  <Form> (2,106)
Free Base

>  <CAS> (2,106)
90-80-2

>  <URL> (2,106)
http://www.selleckchem.com/products/gluconolactone.html

$$$$

csChFnd80/07282111202D

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.2264    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3465    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    9.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9800    5.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    5.9375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    7.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7800    5.9375    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 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  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  9 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  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
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 11 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,107)
4722

>  <Formula> (2,107)
C29H37N7O5S

>  <MolWeight> (2,107)
595.71298

>  <Cat> (2,107)
S5078

>  <Name> (2,107)
Osimertinib mesylate

>  <Synonyms> (2,107)
AZD9291 mesylate

>  <Target> (2,107)
EGFR

>  <Form> (2,107)
mesylate

>  <CAS> (2,107)
1421373-66-1

>  <URL> (2,107)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  1  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
    9.6991    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,108)
4724

>  <Formula> (2,108)
C14H14O3

>  <MolWeight> (2,108)
230.25916

>  <Cat> (2,108)
S5177

>  <Name> (2,108)
Naproxen

>  <Synonyms> (2,108)
N/A

>  <Target> (2,108)
COX

>  <Form> (2,108)
Free Base

>  <CAS> (2,108)
22204-53-1

>  <URL> (2,108)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/07282111202D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.0999    5.4926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    4.2801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0999    3.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    5.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099    2.7040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    6.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    7.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    9.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021    3.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1807    3.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6595    1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7597    0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3809    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4810    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    5.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998    6.7049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7873    7.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2122    6.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6998    7.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
  9 13  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
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,109)
4726

>  <Formula> (2,109)
C18H30N2O4S

>  <MolWeight> (2,109)
370.5068

>  <Cat> (2,109)
S5179

>  <Name> (2,109)
Ropivacaine Mesilate

>  <Synonyms> (2,109)
Ropivacaine Mesylate

>  <Target> (2,109)
Others

>  <Form> (2,109)
Mesilate

>  <CAS> (2,109)
854056-07-8

>  <URL> (2,109)
http://www.selleckchem.com/products/ropivacaine-mesilate.html

$$$$

csChFnd80/07282111202D

 56 58  0  0  0  0  0  0  0  0999 V2000
    6.8919    5.1898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8919    3.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042    3.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3167    3.7898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3167    5.1898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1042    5.8898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6794    5.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    5.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    3.7898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794    3.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3724    6.0626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0075    5.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    4.4898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0075    3.2285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3724    2.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    7.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849    8.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    7.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552    6.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4042    1.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    1.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5292    3.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6690    5.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042    7.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794    7.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6520    4.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2544    9.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2544    8.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4667    7.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6792    8.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6792    9.5998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4667   10.2998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4667   11.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043    8.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1641    8.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5252    9.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7780    6.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8917   10.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6161    3.2648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8286    2.5648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0411    3.2648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0411    4.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8286    5.3648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6161    4.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2450    2.0238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8286    1.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8286    6.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2534    2.5648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2534    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2434    3.5548    0.0000 C   0  0  0  0  0  0  0  0  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
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 11 16  1  1  0  0  0
 16 17  1  0  0  0  0
 12 18  1  1  0  0  0
 12 19  1  6  0  0  0
 13 20  1  1  0  0  0
 14 21  1  6  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  1  0  0  0
  3 26  1  1  0  0  0
  3 27  1  6  0  0  0
  4 28  1  1  0  0  0
  5 29  1  6  0  0  0
  6 30  1  1  0  0  0
  7 31  2  0  0  0  0
  1 32  1  1  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
 34 30  1  0  0  0  0
 38 39  1  1  0  0  0
 34 40  1  1  0  0  0
 36 41  1  6  0  0  0
 41 42  1  0  0  0  0
 36 43  1  0  0  0  0
 37 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 45  1  0  0  0  0
 45 28  1  0  0  0  0
 45 51  1  1  0  0  0
 46 52  1  1  0  0  0
 49 53  1  6  0  0  0
 47 54  1  6  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
M  END
>  <Mol_ID> (2,110)
4729

>  <Formula> (2,110)
C40H76N2O12

>  <MolWeight> (2,110)
777.03764

>  <Cat> (2,110)
S5328

>  <Name> (2,110)
Gamithromycin

>  <Synonyms> (2,110)
ML-1709460

>  <Target> (2,110)
Anti-infection

>  <Form> (2,110)
Free Base

>  <CAS> (2,110)
145435-72-9

>  <URL> (2,110)
http://www.selleckchem.com/products/gamithromycin.html

$$$$

csChFnd80/07282111202D

 53 57  0  0  0  0  0  0  0  0999 V2000
   12.7774   11.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7774   10.1970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3805   11.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1021   12.0512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1200    9.7709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3703   10.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892   12.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9747   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3145   12.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5266   13.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5581    8.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3845    9.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0435   12.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0071   10.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9647   11.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6256    7.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9287    8.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0535   13.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6726   10.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0637    6.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7060   12.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4244   14.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1312    5.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369   11.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121   13.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5693    3.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   11.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   13.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    2.6491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9399    3.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887   12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2364    2.7890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9350    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6750    1.5037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9529    3.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206    0.5716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5086    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2627    1.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928    2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    4.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5533   12.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170    0.3267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    7.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.5385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    5.1385    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
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 29 26  1  1  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 36  1  0  0  0  0
 34 42  1  1  0  0  0
 35 40  2  0  0  0  0
 35 39  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 48  2  0  0  0  0
 46 49  1  0  0  0  0
 46 50  2  0  0  0  0
 46 51  2  0  0  0  0
 47 52  2  0  0  0  0
 48 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
>  <Mol_ID> (2,111)
4730

>  <Formula> (2,111)
C32H38N4O12S3

>  <MolWeight> (2,111)
766.85872

>  <Cat> (2,111)
S5406

>  <Name> (2,111)
Sultamicillin Tosylate

>  <Synonyms> (2,111)
N/A

>  <Target> (2,111)
Anti-infection

>  <Form> (2,111)
Tosylate

>  <CAS> (2,111)
83105-70-8

>  <URL> (2,111)
http://www.selleckchem.com/products/sultamicillin-tosylate.html

$$$$

csChFnd80/07282111202D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.2159    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409    4.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    4.2158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    1.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077    3.0831    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1078    4.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077    0.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6077    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3077    1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5078    4.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3080    4.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7080    4.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160    5.5426    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  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
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
  7 12  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
 15 17  1  0  0  0  0
 11  8  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
  9  6  1  0  0  0  0
 20 21  2  0  0  0  0
 11 12  2  0  0  0  0
 21 22  1  0  0  0  0
  4  5  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  5  1  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  2  0  0  0  0
 22 25  1  0  0  0  0
  1  6  1  0  0  0  0
 25 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,112)
4731

>  <Formula> (2,112)
C19H17N4NaO2S

>  <MolWeight> (2,112)
388.41865

>  <Cat> (2,112)
S5502

>  <Name> (2,112)
Ilaprazole sodium

>  <Synonyms> (2,112)
IY-81149 sodium

>  <Target> (2,112)
Proton Pump

>  <Form> (2,112)
Sodium Salt

>  <CAS> (2,112)
172152-50-0

>  <URL> (2,112)
http://www.selleckchem.com/products/iiaprazole-sodium.html

$$$$

csChFnd80/07282111202D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2645    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    5.5915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    3.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    4.1978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,113)
4733

>  <Formula> (2,113)
C13H12Cl2O4

>  <MolWeight> (2,113)
303.13798

>  <Cat> (2,113)
S5561

>  <Name> (2,113)
Ethacrynic Acid

>  <Synonyms> (2,113)
N/A

>  <Target> (2,113)
Others

>  <Form> (2,113)
Free Base

>  <CAS> (2,113)
58-54-8

>  <URL> (2,113)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/07282111202D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    6.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    5.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3953    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
    7.9910    1.4412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,114)
4738

>  <Formula> (2,114)
C19H24ClNO

>  <MolWeight> (2,114)
317.85296

>  <Cat> (2,114)
S5656

>  <Name> (2,114)
Diphenylpyraline hydrochloride

>  <Synonyms> (2,114)
N/A

>  <Target> (2,114)
Histamine Receptor

>  <Form> (2,114)
hydrochloride

>  <CAS> (2,114)
132-18-3

>  <URL> (2,114)
http://www.selleckchem.com/products/diphenylpyraline-hydrochloride.html

$$$$

csChFnd80/07282111202D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9059    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    3.8177    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    1.3193    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.2552    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707    1.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6589    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    4.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7539    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7890    4.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  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
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 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 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,115)
4739

>  <Formula> (2,115)
C17H18N3NaO3S

>  <MolWeight> (2,115)
367.39789

>  <Cat> (2,115)
S5658

>  <Name> (2,115)
Omeprazole Sodium

>  <Synonyms> (2,115)
N/A

>  <Target> (2,115)
Proton Pump

>  <Form> (2,115)
Sodium Salt

>  <CAS> (2,115)
95510-70-6

>  <URL> (2,115)
http://www.selleckchem.com/products/omeprazole-sodium.html

$$$$

csChFnd80/07282111202D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 N   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
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    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
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 N   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
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.4294    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  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  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,116)
4743

>  <Formula> (2,116)
C16H21Cl2N3

>  <MolWeight> (2,116)
326.26404

>  <Cat> (2,116)
S5670

>  <Name> (2,116)
Chloropyramine hydrochloride

>  <Synonyms> (2,116)
Halopyramine hydrochloride

>  <Target> (2,116)
Histamine Receptor

>  <Form> (2,116)
hydrochloride

>  <CAS> (2,116)
6170-42-9

>  <URL> (2,116)
http://www.selleckchem.com/products/chloropyramine-hydrochloride.html

$$$$

csChFnd80/07282111202D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    1.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,117)
4746

>  <Formula> (2,117)
C6H7N5O3

>  <MolWeight> (2,117)
197.15148

>  <Cat> (2,117)
S5677

>  <Name> (2,117)
Xanthopterin Hydrate

>  <Synonyms> (2,117)
N/A

>  <Target> (2,117)
Others

>  <Form> (2,117)
Hydrate

>  <CAS> (2,117)
5979-01-1

>  <URL> (2,117)
http://www.selleckchem.com/products/xanthopterin-hydrate.html

$$$$

csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4342    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    3.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    5.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    4.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,118)
4750

>  <Formula> (2,118)
C15H14O3

>  <MolWeight> (2,118)
242.26986

>  <Cat> (2,118)
S5684

>  <Name> (2,118)
Lapachol

>  <Synonyms> (2,118)
Tecomin, CI75490, Bethabarra wood, Greenhartin

>  <Target> (2,118)
Anti-infection

>  <Form> (2,118)
Free Base

>  <CAS> (2,118)
84-79-7

>  <URL> (2,118)
http://www.selleckchem.com/products/lapachol.html

$$$$

csChFnd80/07282111202D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.0787    2.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8783    2.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2883    2.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0655    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    2.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8871    4.2178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8649    1.4178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883    4.2178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6176    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    2.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    3.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877    4.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4328    3.5356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2451    2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0695    5.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8374    3.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4253    6.2382    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
   10.8861    7.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877    3.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    1.4305    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 28  1  1  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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  6 15  1  1  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 16 21  1  1  0  0  0
 16 18  1  0  0  0  0
 18 22  1  6  0  0  0
 19 23  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
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
  3 29  1  6  0  0  0
M  END
>  <Mol_ID> (2,119)
4751

>  <Formula> (2,119)
C22H29FO4

>  <MolWeight> (2,119)
376.4616632

>  <Cat> (2,119)
S5685

>  <Name> (2,119)
Desoximetasone

>  <Synonyms> (2,119)
Desoxymethasone, Desoximetasonum

>  <Target> (2,119)
Glucocorticoid Recep

>  <Form> (2,119)
Free Base

>  <CAS> (2,119)
382-67-2

>  <URL> (2,119)
http://www.selleckchem.com/products/desoximetasone.html

$$$$

csChFnd80/07282111202D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,120)
4752

>  <Formula> (2,120)
C15H8N2O2

>  <MolWeight> (2,120)
248.23622

>  <Cat> (2,120)
S5686

>  <Name> (2,120)
Tryptanthrin

>  <Synonyms> (2,120)
N/A

>  <Target> (2,120)
Immunology & Inflamm

>  <Form> (2,120)
Free Base

>  <CAS> (2,120)
13220-57-0

>  <URL> (2,120)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/07282111202D

 98103  0  0  0  0  0  0  0  0999 V2000
   22.6707    8.1843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5547   11.7774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1803   10.0663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3855    9.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4976   10.3515    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8401   10.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7011    7.1291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3002   12.4048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3000   12.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1025   11.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3496   10.8648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3038    7.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5549   11.8914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9026   11.9200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8665   12.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5226    8.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9216   10.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,121)
4758

>  <Formula> (2,121)
C61H93N19O15S

>  <MolWeight> (2,121)
1364.57442

>  <Cat> (2,121)
S5695

>  <Name> (2,121)
Icatibant Acetate

>  <Synonyms> (2,121)
N/A

>  <Target> (2,121)
Others

>  <Form> (2,121)
Acetate

>  <CAS> (2,121)
138614-30-9

>  <URL> (2,121)
http://www.selleckchem.com/products/icatibant-acetate.html

$$$$

csChFnd80/07282111202D

 27 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,122)
4760

>  <Formula> (2,122)
C23H33IN2O

>  <MolWeight> (2,122)
480.42539

>  <Cat> (2,122)
S5697

>  <Name> (2,122)
Isopropamide Iodide

>  <Synonyms> (2,122)
N/A

>  <Target> (2,122)
Others

>  <Form> (2,122)
Iodide

>  <CAS> (2,122)
71-81-8

>  <URL> (2,122)
http://www.selleckchem.com/products/isopropamide-Iodide.html

$$$$

csChFnd80/07282111202D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,123)
4761

>  <Formula> (2,123)
C19H24N2O6

>  <MolWeight> (2,123)
376.40366

>  <Cat> (2,123)
S5698

>  <Name> (2,123)
Ketorolac tromethamine salt

>  <Synonyms> (2,123)
N/A

>  <Target> (2,123)
COX

>  <Form> (2,123)
tromethamine salt

>  <CAS> (2,123)
74103-07-4

>  <URL> (2,123)
http://www.selleckchem.com/products/ketorolac-tromethamine-salt.html

$$$$

csChFnd80/07282111202D

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  1  2  2  0  0  0  0
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  4 10  1  0  0  0  0
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  5  7  1  0  0  0  0
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  8 16  2  0  0  0  0
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 10 18  2  0  0  0  0
 11 19  1  0  0  0  0
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 17 25  2  0  0  0  0
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 21 27  2  0  0  0  0
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 26 30  1  0  0  0  0
 26 31  1  1  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
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 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (2,124)
4764

>  <Formula> (2,124)
C33H35FN2O5

>  <MolWeight> (2,124)
558.6398032

>  <Cat> (2,124)
S5715

>  <Name> (2,124)
atorvastatin

>  <Synonyms> (2,124)
N/A

>  <Target> (2,124)
HMG-CoA Reductase

>  <Form> (2,124)
Free Base

>  <CAS> (2,124)
110862-48-1

>  <URL> (2,124)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/07282111202D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  5 10  2  0  0  0  0
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 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
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 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,125)
4765

>  <Formula> (2,125)
C22H24N2O2

>  <MolWeight> (2,125)
348.43816

>  <Cat> (2,125)
S5718

>  <Name> (2,125)
Acrivastine

>  <Synonyms> (2,125)
N/A

>  <Target> (2,125)
Histamine Receptor

>  <Form> (2,125)
Free Base

>  <CAS> (2,125)
87848-99-5

>  <URL> (2,125)
http://www.selleckchem.com/products/acrivastine.html

$$$$

csChFnd80/07282111202D

 27 28  0  0  0  0  0  0  0  0999 V2000
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   11.0159    2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8782    8.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8908    5.4637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7483    0.0248    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  6  0  0  0
  3  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  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  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 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
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,126)
4766

>  <Formula> (2,126)
C13H12N5NaO5S2

>  <MolWeight> (2,126)
405.38465

>  <Cat> (2,126)
S5719

>  <Name> (2,126)
Ceftizoxime sodium

>  <Synonyms> (2,126)
N/A

>  <Target> (2,126)
Anti-infection

>  <Form> (2,126)
Sodium Salt

>  <CAS> (2,126)
68401-82-1

>  <URL> (2,126)
http://www.selleckchem.com/products/ceftizoxime-sodium.html

$$$$

csChFnd80/07282111202D

 60 66  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8468    2.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    2.4241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4193    3.7885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 49 54  1  1  0  0  0
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  5 47  1  6  0  0  0
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  4 55  1  1  0  0  0
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 54 60  1  0  0  0  0
M  END
>  <Mol_ID> (2,127)
4767

>  <Formula> (2,127)
C38H46F4N6O9S

>  <MolWeight> (2,127)
838.8652528

>  <Cat> (2,127)
S5720

>  <Name> (2,127)
Glecaprevir

>  <Synonyms> (2,127)
N/A

>  <Target> (2,127)
HCV Protease

>  <Form> (2,127)
Free Base

>  <CAS> (2,127)
1365970-03-1

>  <URL> (2,127)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

csChFnd80/07282111202D

 45 49  0  0  0  0  0  0  0  0999 V2000
    6.7000    3.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460    2.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543    2.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252    4.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1163    3.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7208    1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117    3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0967    5.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2415    4.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2614    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8657    0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0519    4.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2214    6.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1362    0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    2.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    5.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    4.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469    6.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    0.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1927    4.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4010    3.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9844    3.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1927    5.6324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6094    4.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7760    4.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9844    2.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9844    6.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8177    3.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7760    5.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8177    2.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0186    4.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0221    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2185    3.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2285    2.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0221    0.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357    7.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814    7.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4885    7.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    5.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    5.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  2  0  0  0  0
 14 42  1  0  0  0  0
 14 43  2  0  0  0  0
 13 44  1  0  0  0  0
  4 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,128)
4769

>  <Formula> (2,128)
C36H32N2O7

>  <MolWeight> (2,128)
604.64848

>  <Cat> (2,128)
S5722

>  <Name> (2,128)
Oxantel Pamoate

>  <Synonyms> (2,128)
N/A

>  <Target> (2,128)
Anti-infection

>  <Form> (2,128)
pamoate salt

>  <CAS> (2,128)
68813-55-8

>  <URL> (2,128)
http://www.selleckchem.com/products/oxantel-pamoate.html

$$$$

csChFnd80/07282111202D

 66 71  0  0  0  0  0  0  0  0999 V2000
    9.2350   10.5598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2350   11.9869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8713   10.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5516   10.0840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8882   12.0949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6299   12.3852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8825    9.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4686   11.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9240    8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993   13.0837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5296   12.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574   10.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2747    8.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9351    7.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541   12.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652   13.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921   11.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   13.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920   12.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719   14.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   11.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126   14.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385   12.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0877   13.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0406    8.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0406    9.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2622    7.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8272    7.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2530   10.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4769    8.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6129    8.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4742    9.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3972    7.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1821    8.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7515    8.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5362    7.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3123    8.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5362    6.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0859    7.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3149    5.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0859    6.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7964    2.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7964    4.2396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4328    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    2.3367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4496    4.3476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1913    4.6379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4439    1.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0301    3.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4608    5.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0911    4.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0189    2.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8362    0.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4966    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155    5.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    6.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    3.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    5.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534    4.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333    6.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    3.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    6.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6492    5.6302    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 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  1  0  0  0
  6  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 32  2  0  0  0  0
 31 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 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 66  1  6  0  0  0
 44 47  1  0  0  0  0
 44 48  1  0  0  0  0
 45 47  1  0  0  0  0
 45 49  2  0  0  0  0
 46 50  1  0  0  0  0
 46 51  1  6  0  0  0
 47 52  1  1  0  0  0
 48 50  1  0  0  0  0
 50 53  1  0  0  0  0
 50 54  1  0  0  0  0
 51 55  1  0  0  0  0
 51 56  2  0  0  0  0
 52 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 61 63  2  0  0  0  0
 62 64  1  0  0  0  0
 63 65  1  0  0  0  0
 64 65  2  0  0  0  0
M  END
>  <Mol_ID> (2,129)
4774

>  <Formula> (2,129)
C48H56N6O8S2

>  <MolWeight> (2,129)
909.12364

>  <Cat> (2,129)
S5736

>  <Name> (2,129)
Benzathine penicilline

>  <Synonyms> (2,129)
benzathine penicillin G

>  <Target> (2,129)
Anti-infection

>  <Form> (2,129)
Free Base

>  <CAS> (2,129)
1538-09-6 

>  <URL> (2,129)
http://www.selleckchem.com/products/benzathine-penicilline.html

$$$$

csChFnd80/07282111202D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    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
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.8384    3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6259    2.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4135    3.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2011    2.9325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0547    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6853    1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853    2.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9221    3.5019    0.0000 C   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
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 12  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  1  0  0  0  0
 12 17  2  0  0  0  0
 13 19  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 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
 27 23  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
M  END
>  <Mol_ID> (2,130)
4775

>  <Formula> (2,130)
C20H24Cl2N2O3

>  <MolWeight> (2,130)
411.32216

>  <Cat> (2,130)
S5737

>  <Name> (2,130)
Diclofenac Epolamine

>  <Synonyms> (2,130)
DHEP, DIEP, diclofenac hydroxyethylpyrrolidine

>  <Target> (2,130)
Immunology & Inflamm

>  <Form> (2,130)
Epolamine

>  <CAS> (2,130)
119623-66-4

>  <URL> (2,130)
http://www.selleckchem.com/products/diclofenac-epolamine.html

$$$$

csChFnd80/07282111202D

 62 65  0  0  0  0  0  0  0  0999 V2000
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 17 30  1  6  0  0  0
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 12 13  1  0  0  0  0
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 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 52  1  6  0  0  0
 18 19  2  0  0  0  0
 50 53  1  1  0  0  0
 50 54  1  6  0  0  0
 49 55  1  1  0  0  0
 27 19  1  0  0  0  0
 48 56  1  6  0  0  0
 22 57  1  6  0  0  0
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 59 60  2  0  0  0  0
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  1 61  1  0  0  0  0
 34 62  1  6  0  0  0
M  END
>  <Mol_ID> (2,131)
4781

>  <Formula> (2,131)
C43H74N2O14

>  <MolWeight> (2,131)
843.05266

>  <Cat> (2,131)
S5744

>  <Name> (2,131)
Spiramycin I

>  <Synonyms> (2,131)
foromacidin A

>  <Target> (2,131)
Anti-infection

>  <Form> (2,131)
Free Base

>  <CAS> (2,131)
24916-50-5

>  <URL> (2,131)
http://www.selleckchem.com/products/spiramycin-i.html

$$$$

csChFnd80/07282111202D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.0663    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2142    0.2943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,132)
4783

>  <Formula> (2,132)
C16H22N2O6S

>  <MolWeight> (2,132)
370.42068

>  <Cat> (2,132)
S5747

>  <Name> (2,132)
Morantel tartrate

>  <Synonyms> (2,132)
CP-12009-18 tartrate, UK 296418 tartrate

>  <Target> (2,132)
AChR

>  <Form> (2,132)
tartrate

>  <CAS> (2,132)
26155-31-7

>  <URL> (2,132)
http://www.selleckchem.com/products/morantel-tartrate.html

$$$$

csChFnd80/07282111202D

 30 34  0  0  0  0  0  0  0  0999 V2000
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 10 18  1  0  0  0  0
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M  END
>  <Mol_ID> (2,133)
4789

>  <Formula> (2,133)
C24H19FN2O3

>  <MolWeight> (2,133)
402.4176632

>  <Cat> (2,133)
S5753

>  <Name> (2,133)
Setipiprant(ACT-129968, KYTH-105)

>  <Synonyms> (2,133)
N/A

>  <Target> (2,133)
Immunology & Inflamm

>  <Form> (2,133)
Free Base

>  <CAS> (2,133)
866460-33-5

>  <URL> (2,133)
http://www.selleckchem.com/products/act-129968-setipiprant.html

$$$$

csChFnd80/07282111202D

 12 12  0  0  0  0  0  0  0  0999 V2000
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    8.4871    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
    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  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  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,134)
4793

>  <Formula> (2,134)
C10H12O2

>  <MolWeight> (2,134)
164.20108

>  <Cat> (2,134)
S5757

>  <Name> (2,134)
Isoeugenol

>  <Synonyms> (2,134)
4-Propenylguaiacol

>  <Target> (2,134)
Anti-infection

>  <Form> (2,134)
Free Base

>  <CAS> (2,134)
97-54-1

>  <URL> (2,134)
http://www.selleckchem.com/products/isoeugenol.html

$$$$

csChFnd80/07282111202D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4371    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1161    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,135)
4797

>  <Formula> (2,135)
C6H8O7

>  <MolWeight> (2,135)
192.12352

>  <Cat> (2,135)
S5761

>  <Name> (2,135)
Citric acid

>  <Synonyms> (2,135)
N/A

>  <Target> (2,135)
Others

>  <Form> (2,135)
Free Base

>  <CAS> (2,135)
77-92-9

>  <URL> (2,135)
http://www.selleckchem.com/products/citric-acid.html

$$$$

csChFnd80/07282111202D

 27 31  0  0  0  0  0  0  0  0999 V2000
    6.1865    2.6736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0061    3.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    3.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7596    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3989    3.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    4.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    2.3989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1523    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022    1.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9720    2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2185    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    5.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3647    2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6076    4.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8224    5.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4058    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,136)
4800

>  <Formula> (2,136)
C22H21N3O2

>  <MolWeight> (2,136)
359.42104

>  <Cat> (2,136)
S5764

>  <Name> (2,136)
YM 90709

>  <Synonyms> (2,136)
N/A

>  <Target> (2,136)
IL Receptor

>  <Form> (2,136)
Free Base

>  <CAS> (2,136)
163769-88-8

>  <URL> (2,136)
http://www.selleckchem.com/products/ym-90709.html

$$$$

csChFnd80/07282111202D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6396    3.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    4.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8530    4.6778    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0662    3.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9190    4.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3314    2.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1181    1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5518    1.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    3.9866    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4924    2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1601    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  9  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
  8 19  1  0  0  0  0
 20 11  1  0  0  0  0
 21  7  1  0  0  0  0
 21 22  1  0  0  0  0
  6  4  1  0  0  0  0
 11 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,137)
4804

>  <Formula> (2,137)
C17H22BrNO4

>  <MolWeight> (2,137)
384.26488

>  <Cat> (2,137)
S5768

>  <Name> (2,137)
Fenoterol hydrobromide

>  <Synonyms> (2,137)
Phenoterol hydrobromide

>  <Target> (2,137)
Adrenergic Receptor

>  <Form> (2,137)
hydrobromide

>  <CAS> (2,137)
1944-12-3

>  <URL> (2,137)
http://www.selleckchem.com/products/fenoterol-hydrobromide.html

$$$$

csChFnd80/07282111202D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6613    3.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    4.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    4.2313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4431    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    5.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9232    2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
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  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
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 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
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 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,138)
4805

>  <Formula> (2,138)
C17H21NO4

>  <MolWeight> (2,138)
303.35294

>  <Cat> (2,138)
S5769

>  <Name> (2,138)
Fenoterol

>  <Synonyms> (2,138)
Phenoterol

>  <Target> (2,138)
Adrenergic Receptor

>  <Form> (2,138)
Free Base

>  <CAS> (2,138)
13392-18-2 

>  <URL> (2,138)
http://www.selleckchem.com/products/fenoterol.html

$$$$

csChFnd80/07282111202D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,139)
4806

>  <Formula> (2,139)
C6H11NOS2

>  <MolWeight> (2,139)
177.28764

>  <Cat> (2,139)
S5771

>  <Name> (2,139)
sulforaphane

>  <Synonyms> (2,139)
N/A

>  <Target> (2,139)
Nrf2

>  <Form> (2,139)
Free Base

>  <CAS> (2,139)
4478-93-7

>  <URL> (2,139)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/07282111202D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   10.7489    3.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3159    2.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,140)
4808

>  <Formula> (2,140)
C19H12F3NO3S2

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423.4286896

>  <Cat> (2,140)
S5774

>  <Name> (2,140)
CY-09

>  <Synonyms> (2,140)
N/A

>  <Target> (2,140)
Immunology & Inflamm

>  <Form> (2,140)
Free Base

>  <CAS> (2,140)
1073612-91-5

>  <URL> (2,140)
http://www.selleckchem.com/products/cy-09.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,141)
4810

>  <Formula> (2,141)
C13H11N3

>  <MolWeight> (2,141)
209.24654

>  <Cat> (2,141)
S5776

>  <Name> (2,141)
Proflavine

>  <Synonyms> (2,141)
3,6-Diaminoacridine

>  <Target> (2,141)
Anti-infection

>  <Form> (2,141)
Free Base

>  <CAS> (2,141)
92-62-6

>  <URL> (2,141)
http://www.selleckchem.com/products/proflavine.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,142)
4816

>  <Formula> (2,142)
C35H36ClNO3S

>  <MolWeight> (2,142)
586.18324

>  <Cat> (2,142)
S5783

>  <Name> (2,142)
Montelukast

>  <Synonyms> (2,142)
N/A

>  <Target> (2,142)
LTR

>  <Form> (2,142)
Free Base

>  <CAS> (2,142)
158966-92-8

>  <URL> (2,142)
http://www.selleckchem.com/products/montelukast.html

$$$$

csChFnd80/07282111202D

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   14.3591    1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3591    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6841   11.2964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,143)
4817

>  <Formula> (2,143)
C66H75Cl2N9O24

>  <MolWeight> (2,143)
1449.2536

>  <Cat> (2,143)
S5784

>  <Name> (2,143)
Vancomycin

>  <Synonyms> (2,143)
N/A

>  <Target> (2,143)
Anti-infection

>  <Form> (2,143)
Free Base

>  <CAS> (2,143)
1404-90-6

>  <URL> (2,143)
http://www.selleckchem.com/products/vancomycin.html

$$$$

csChFnd80/07282111202D

 15 14  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3000    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
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (2,144)
4825

>  <Formula> (2,144)
C8H15N3O4

>  <MolWeight> (2,144)
217.2224

>  <Cat> (2,144)
S5801

>  <Name> (2,144)
Ala-Gln

>  <Synonyms> (2,144)
l-alanyl-l-glutamine

>  <Target> (2,144)
Others

>  <Form> (2,144)
Free Base

>  <CAS> (2,144)
39537-23-0

>  <URL> (2,144)
http://www.selleckchem.com/products/ala-gln.html

$$$$

csChFnd80/07282111202D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,145)
4828

>  <Formula> (2,145)
C5H10N2O2S

>  <MolWeight> (2,145)
162.2101

>  <Cat> (2,145)
S5804

>  <Name> (2,145)
N-Acetylcysteine amide

>  <Synonyms> (2,145)
N/A

>  <Target> (2,145)
Immunology & Inflamm

>  <Form> (2,145)
Free Base

>  <CAS> (2,145)
38520-57-9

>  <URL> (2,145)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/07282111202D

 29 29  0  0  0  0  0  0  0  0999 V2000
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   14.9514    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8638    4.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4638    2.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3367    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,146)
4835

>  <Formula> (2,146)
C22H28ClNO5

>  <MolWeight> (2,146)
421.91442

>  <Cat> (2,146)
S5812

>  <Name> (2,146)
Choline Fenofibrate

>  <Synonyms> (2,146)
N/A

>  <Target> (2,146)
PPAR

>  <Form> (2,146)
Free Base

>  <CAS> (2,146)
856676-23-8

>  <URL> (2,146)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/07282111202D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7986    3.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1992    3.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    4.8489    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    6.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
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  4 10  2  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
 17 19  2  0  0  0  0
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M  END
>  <Mol_ID> (2,147)
4836

>  <Formula> (2,147)
C12H17N3O3S

>  <MolWeight> (2,147)
283.34668

>  <Cat> (2,147)
S5814

>  <Name> (2,147)
cariporide

>  <Synonyms> (2,147)
N/A

>  <Target> (2,147)
Sodium Channel

>  <Form> (2,147)
Free Base

>  <CAS> (2,147)
159138-80-4

>  <URL> (2,147)
http://www.selleckchem.com/products/cariporide.html

$$$$

csChFnd80/07282111202D

 87 96  0  0  0  0  0  0  0  0999 V2000
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   14.5670    9.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1943   10.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5487    8.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4481    8.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0687   11.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9469    9.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4133   11.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1659    8.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (2,148)
4838

>  <Formula> (2,148)
C75H70N6O6

>  <MolWeight> (2,148)
1151.3949

>  <Cat> (2,148)
S5816

>  <Name> (2,148)
pyrvinium

>  <Synonyms> (2,148)
N/A

>  <Target> (2,148)
Anti-infection

>  <Form> (2,148)
Free Base

>  <CAS> (2,148)
3546-41-6

>  <URL> (2,148)
http://www.selleckchem.com/products/pyrvinium.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,149)
4841

>  <Formula> (2,149)
C25H29N3O3

>  <MolWeight> (2,149)
419.51606

>  <Cat> (2,149)
S5819

>  <Name> (2,149)
MRE-269(ACT-333679) 

>  <Synonyms> (2,149)
N/A

>  <Target> (2,149)
Immunology & Inflamm

>  <Form> (2,149)
Free Base

>  <CAS> (2,149)
475085-57-5

>  <URL> (2,149)
http://www.selleckchem.com/products/mre-269-act-333679.html

$$$$

csChFnd80/07282111202D

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4844

>  <Formula> (2,150)
C19H20O4

>  <MolWeight> (2,150)
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>  <Cat> (2,150)
S5822

>  <Name> (2,150)
Butyl benzyl phthalate

>  <Synonyms> (2,150)
BBP; 1,2-benzenedicarboxylic acid; butyl phenylmethyl ester

>  <Target> (2,150)
Others

>  <Form> (2,150)
Free Base

>  <CAS> (2,150)
85-68-7

>  <URL> (2,150)
http://www.selleckchem.com/products/butyl-benzyl-phthalate.html

$$$$

csChFnd80/07282111202D

 21 20  0  0  0  0  0  0  0  0999 V2000
   16.9741    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   21.8238    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 21  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,151)
4851

>  <Formula> (2,151)
C17H34O4

>  <MolWeight> (2,151)
302.44946

>  <Cat> (2,151)
S5829

>  <Name> (2,151)
Monomyristin

>  <Synonyms> (2,151)
Glyceryl myristate; 2,3-Dihydroxypropyl tetradecanoate

>  <Target> (2,151)
Anti-infection

>  <Form> (2,151)
Free Base

>  <CAS> (2,151)
589-68-4

>  <URL> (2,151)
http://www.selleckchem.com/products/monomyristin.html

$$$$

csChFnd80/07282111202D

 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
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 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> (2,152)
4855

>  <Formula> (2,152)
C24H29N5O3

>  <MolWeight> (2,152)
435.51876

>  <Cat> (2,152)
S8772

>  <Name> (2,152)
LY 3200882 

>  <Synonyms> (2,152)
N/A

>  <Target> (2,152)
TGF-beta/Smad

>  <Form> (2,152)
Free Base

>  <CAS> (2,152)
1898283-02-7

>  <URL> (2,152)
http://www.selleckchem.com/products/ly3200882.html

$$$$

csChFnd80/07282111202D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
  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
  7  9  2  0  0  0  0
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  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 27 28  2  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,153)
4859

>  <Formula> (2,153)
C25H27N5O2

>  <MolWeight> (2,153)
429.51418

>  <Cat> (2,153)
S8777

>  <Name> (2,153)
Evobrutinib

>  <Synonyms> (2,153)
M-2951, MSC-2364447C

>  <Target> (2,153)
BTK

>  <Form> (2,153)
Free Base

>  <CAS> (2,153)
1415823-73-2

>  <URL> (2,153)
http://www.selleckchem.com/products/evobrutinib.html

$$$$

csChFnd80/07282111202D

 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
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    3.3668    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
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 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> (2,154)
4861

>  <Formula> (2,154)
C29H25N3O4S

>  <MolWeight> (2,154)
511.5915

>  <Cat> (2,154)
S8790

>  <Name> (2,154)
ML385

>  <Synonyms> (2,154)
N/A

>  <Target> (2,154)
Nrf2

>  <Form> (2,154)
Free Base

>  <CAS> (2,154)
846557-71-9

>  <URL> (2,154)
http://www.selleckchem.com/products/ml385.html

$$$$

csChFnd80/07282111202D

 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
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M  END
>  <Mol_ID> (2,155)
4862

>  <Formula> (2,155)
C22H21F3N6O2

>  <MolWeight> (2,155)
458.4363496

>  <Cat> (2,155)
S8801

>  <Name> (2,155)
CC-90003

>  <Synonyms> (2,155)
N/A

>  <Target> (2,155)
ERK

>  <Form> (2,155)
Free Base

>  <CAS> (2,155)
1621999-82-3

>  <URL> (2,155)
http://www.selleckchem.com/products/cc-90003.html

$$$$

csChFnd80/07282111202D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 13  8  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 17 21  1  0  0  0  0
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 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,156)
4864

>  <Formula> (2,156)
C17H13ClN2O3

>  <MolWeight> (2,156)
328.74972

>  <Cat> (2,156)
S8813

>  <Name> (2,156)
LIT-927

>  <Synonyms> (2,156)
N/A

>  <Target> (2,156)
CXCR

>  <Form> (2,156)
Free Base

>  <CAS> (2,156)
2172879-52-4

>  <URL> (2,156)
http://www.selleckchem.com/products/lit-927.html

$$$$

csChFnd80/07282111202D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    6.2536    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752    5.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    6.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
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  7 11  2  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
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M  END
>  <Mol_ID> (2,157)
4865

>  <Formula> (2,157)
C17H11NO7

>  <MolWeight> (2,157)
341.27174

>  <Cat> (2,157)
S9193

>  <Name> (2,157)
Aristolochic acid A

>  <Synonyms> (2,157)
Aristolochic Acid I, Aristolochin, Aristolochine, TR 1736

>  <Target> (2,157)
Others

>  <Form> (2,157)
Free Base

>  <CAS> (2,157)
313-67-7

>  <URL> (2,157)
http://www.selleckchem.com/products/aristolochic-acid-a.html

$$$$

csChFnd80/07282111202D

 11 13  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
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M  END
>  <Mol_ID> (2,158)
4871

>  <Formula> (2,158)
C10H15I

>  <MolWeight> (2,158)
262.13057

>  <Cat> (2,158)
S9371

>  <Name> (2,158)
1-Iodoadamantane

>  <Synonyms> (2,158)
Adamantyl iodide

>  <Target> (2,158)
Others

>  <Form> (2,158)
Free Base

>  <CAS> (2,158)
768-93-4

>  <URL> (2,158)
http://www.selleckchem.com/products/1-iodoadamantane.html

$$$$

csChFnd80/07282111202D

 23 23  0  0  0  0  0  0  0  0999 V2000
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  5  9  1  6  0  0  0
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  1 13  1  0  0  0  0
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M  END
>  <Mol_ID> (2,159)
4872

>  <Formula> (2,159)
C12H22O11

>  <MolWeight> (2,159)
342.29648

>  <Cat> (2,159)
S9448

>  <Name> (2,159)
D-(+)-Turanose

>  <Synonyms> (2,159)
N/A

>  <Target> (2,159)
Others

>  <Form> (2,159)
Free Base

>  <CAS> (2,159)
547-25-1

>  <URL> (2,159)
http://www.selleckchem.com/products/d-turanose.html

$$$$

csChFnd80/07282111202D

 10 10  0  0  0  0  0  0  0  0999 V2000
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  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
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  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,160)
4873

>  <Formula> (2,160)
C6H6N2O2

>  <MolWeight> (2,160)
138.12404

>  <Cat> (2,160)
S9449

>  <Name> (2,160)
Urocanic acid

>  <Synonyms> (2,160)
N/A

>  <Target> (2,160)
Others

>  <Form> (2,160)
Free Base

>  <CAS> (2,160)
104-98-3

>  <URL> (2,160)
http://www.selleckchem.com/products/urocanic-acid.html

$$$$

csChFnd80/07282111202D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,161)
4885

>  <Formula> (2,161)
C15H21N5O3

>  <MolWeight> (2,161)
319.35894

>  <Cat> (2,161)
S9466

>  <Name> (2,161)
Methenamine Hippurate

>  <Synonyms> (2,161)
N/A

>  <Target> (2,161)
N/A

>  <Form> (2,161)
Hippurate

>  <CAS> (2,161)
5714-73-8

>  <URL> (2,161)
N/A

$$$$

csChFnd80/07282111202D

 20 20  0  0  0  0  0  0  0  0999 V2000
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 10 13  2  0  0  0  0
 14 15  1  0  0  0  0
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,162)
4890

>  <Formula> (2,162)
C12H21N5O3

>  <MolWeight> (2,162)
283.32684

>  <Cat> (2,162)
S9472

>  <Name> (2,162)
Oxtriphylline

>  <Synonyms> (2,162)
N/A

>  <Target> (2,162)
N/A

>  <Form> (2,162)
Free Base

>  <CAS> (2,162)
4499-40-5

>  <URL> (2,162)
N/A

$$$$

csChFnd80/07282111202D

 48 51  0  0  0  0  0  0  0  0999 V2000
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 27 35  1  0  0  0  0
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M  END
>  <Mol_ID> (2,163)
4891

>  <Formula> (2,163)
C31H42O17

>  <MolWeight> (2,163)
686.65498

>  <Cat> (2,163)
S9473

>  <Name> (2,163)
Nuzhenide

>  <Synonyms> (2,163)
Specnuezhenide

>  <Target> (2,163)
Others

>  <Form> (2,163)
Free Base

>  <CAS> (2,163)
39011-92-2

>  <URL> (2,163)
http://www.selleckchem.com/products/nuzhenide.html

$$$$

csChFnd80/07282111202D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,164)
4892

>  <Formula> (2,164)
C17H26O11

>  <MolWeight> (2,164)
406.38174

>  <Cat> (2,164)
S9474

>  <Name> (2,164)
Acetylharpagide

>  <Synonyms> (2,164)
N/A

>  <Target> (2,164)
Immunology & Inflamm

>  <Form> (2,164)
Free Base

>  <CAS> (2,164)
6926-14-3

>  <URL> (2,164)
http://www.selleckchem.com/products/acetylharpagide.html

$$$$

csChFnd80/07282111202D

 38 43  0  0  0  0  0  0  0  0999 V2000
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4893

>  <Formula> (2,165)
C27H45NO2

>  <MolWeight> (2,165)
415.6517

>  <Cat> (2,165)
S9475

>  <Name> (2,165)
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>  <Synonyms> (2,165)
N/A

>  <Target> (2,165)
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>  <Form> (2,165)
Free Base

>  <CAS> (2,165)
98243-57-3

>  <URL> (2,165)
http://www.selleckchem.com/products/hupehenine.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,166)
4897

>  <Formula> (2,166)
C22H32O6

>  <MolWeight> (2,166)
392.48588

>  <Cat> (2,166)
S9481

>  <Name> (2,166)
Blinin

>  <Synonyms> (2,166)
N/A

>  <Target> (2,166)
Others

>  <Form> (2,166)
Free Base

>  <CAS> (2,166)
125675-09-4

>  <URL> (2,166)
http://www.selleckchem.com/products/blinin.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,167)
4899

>  <Formula> (2,167)
C26H44O8

>  <MolWeight> (2,167)
484.62276

>  <Cat> (2,167)
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>  <Name> (2,167)
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>  <Synonyms> (2,167)
N/A

>  <Target> (2,167)
Others

>  <Form> (2,167)
Free Base

>  <CAS> (2,167)
59219-65-7

>  <URL> (2,167)
http://www.selleckchem.com/products/darutoside.html

$$$$

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 13 12  1  0  0  0  0
 20 13  2  0  0  0  0
 24 13  1  0  0  0  0
 15 14  1  0  0  0  0
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 17 15  2  0  0  0  0
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 27 16  1  0  0  0  0
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 29 23  1  0  0  0  0
 28 24  1  0  0  0  0
 30 28  1  0  0  0  0
 31 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,168)
4901

>  <Formula> (2,168)
C24H28O7

>  <MolWeight> (2,168)
428.47492

>  <Cat> (2,168)
S9487

>  <Name> (2,168)
Praeruptorin C

>  <Synonyms> (2,168)
N/A

>  <Target> (2,168)
Others

>  <Form> (2,168)
Free Base

>  <CAS> (2,168)
72463-77-5

>  <URL> (2,168)
http://www.selleckchem.com/products/praeruptorin-c.html

$$$$

csChFnd80/07282111202D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.8545    6.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3429    4.2002    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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  2 16  1  6  0  0  0
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 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  3  0  0  0  0
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 13 10  1  0  0  0  0
 11 15  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 18 13  2  0  0  0  0
 19 14  2  0  0  0  0
 22 15  1  0  0  0  0
 26 18  1  0  0  0  0
 25 19  1  0  0  0  0
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 28 25  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,169)
4902

>  <Formula> (2,169)
C20H28O8

>  <MolWeight> (2,169)
396.43152

>  <Cat> (2,169)
S9488

>  <Name> (2,169)
Praeruptorin D

>  <Synonyms> (2,169)
N/A

>  <Target> (2,169)
Immunology & Inflamm

>  <Form> (2,169)
Free Base

>  <CAS> (2,169)
136085-37-5

>  <URL> (2,169)
http://www.selleckchem.com/products/praeruptorin-d.html

$$$$

csChFnd80/07282111202D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.3036    6.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0761    4.1095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6420    4.1097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4316    2.0008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5086    6.9094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7159    6.1991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6466    2.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0669    6.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    1.9992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
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 10  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
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  7 15  1  1  0  0  0
 16  6  1  0  0  0  0
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 18  3  1  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
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 25  5  1  0  0  0  0
  5 26  1  1  0  0  0
  2 27  1  1  0  0  0
  4 28  1  1  0  0  0
 12 29  1  1  0  0  0
 14 30  1  1  0  0  0
  3 31  1  6  0  0  0
 32 15  1  0  0  0  0
 17 33  1  6  0  0  0
 34 25  1  0  0  0  0
 16 35  1  1  0  0  0
 23 36  1  6  0  0  0
  2  9  1  0  0  0  0
 20 18  1  0  0  0  0
 24 21  1  0  0  0  0
 12  8  1  0  0  0  0
 14  5  1  0  0  0  0
  6 37  1  1  0  0  0
  2  3  1  0  0  0  0
  9 38  1  6  0  0  0
  3  1  1  0  0  0  0
  8 39  1  6  0  0  0
M  END
>  <Mol_ID> (2,170)
4905

>  <Formula> (2,170)
C30H48O6

>  <MolWeight> (2,170)
504.69852

>  <Cat> (2,170)
S9502

>  <Name> (2,170)
Madecassic acid

>  <Synonyms> (2,170)
Brahmic acid

>  <Target> (2,170)
Immunology & Inflamm

>  <Form> (2,170)
Free Base

>  <CAS> (2,170)
2438-80-4

>  <URL> (2,170)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/07282111202D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.2960    4.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2960    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    3.4134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6299    3.4134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7159    5.5263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5059    6.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8399    4.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6299    2.0047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4199    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    6.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5466    4.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3119    9.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 26  1  6  0  0  0
  6  2  1  0  0  0  0
 10  2  2  0  0  0  0
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 13  3  1  0  0  0  0
  3 28  1  1  0  0  0
  4  7  1  0  0  0  0
 17  4  1  0  0  0  0
  4 29  1  1  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 11  1  1  0  0  0
 19  5  1  0  0  0  0
  5  6  1  0  0  0  0
 20  6  1  0  0  0  0
  6 34  1  1  0  0  0
 14  7  1  0  0  0  0
  7 36  1  6  0  0  0
  8 18  1  0  0  0  0
  9  8  1  0  0  0  0
  8 35  1  6  0  0  0
 16  9  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 14 10  1  0  0  0  0
 23 11  2  0  0  0  0
 27 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18 13  1  0  0  0  0
 24 16  2  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 25 19  1  0  0  0  0
 21 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 21  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,171)
4906

>  <Formula> (2,171)
C30H46O3

>  <MolWeight> (2,171)
454.68444

>  <Cat> (2,171)
S9505

>  <Name> (2,171)
Oleanonic Acid

>  <Synonyms> (2,171)
3-Ketooleanolic Acid, 3-Oxooleanolic acid

>  <Target> (2,171)
Others

>  <Form> (2,171)
Free Base

>  <CAS> (2,171)
17990-42-0

>  <URL> (2,171)
http://www.selleckchem.com/products/oleanonic-acid.html

$$$$

csChFnd80/07282111202D

 12 12  0  0  0  0  0  0  0  0999 V2000
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    3.6408    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8501    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2512    2.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2093    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,172)
4908

>  <Formula> (2,172)
C8H11NO3

>  <MolWeight> (2,172)
169.17784

>  <Cat> (2,172)
S9507

>  <Name> (2,172)
(?)-Norepinephrine

>  <Synonyms> (2,172)
Arterenol, Levarterenol

>  <Target> (2,172)
Adrenergic Receptor

>  <Form> (2,172)
Free Base

>  <CAS> (2,172)
51-41-2

>  <URL> (2,172)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/07282111202D

 68 71  0  0  0  0  0  0  0  0999 V2000
    3.6263    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,173)
4912

>  <Formula> (2,173)
C44H64O24

>  <MolWeight> (2,173)
976.96456

>  <Cat> (2,173)
S9511

>  <Name> (2,173)
Crocin I

>  <Synonyms> (2,173)
N/A

>  <Target> (2,173)
Others

>  <Form> (2,173)
Free Base

>  <CAS> (2,173)
94238-00-3

>  <URL> (2,173)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,174)
4913

>  <Formula> (2,174)
C30H48O5

>  <MolWeight> (2,174)
488.69912

>  <Cat> (2,174)
S9514

>  <Name> (2,174)
Rotundic acid

>  <Synonyms> (2,174)
Rutundic acid

>  <Target> (2,174)
Others

>  <Form> (2,174)
Free Base

>  <CAS> (2,174)
20137-37-5

>  <URL> (2,174)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/07282111202D

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 14 22  1  1  0  0  0
 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 33  1  0  0  0  0
 18 24  1  6  0  0  0
 18 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 30  1  6  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,175)
4914

>  <Formula> (2,175)
C30H50O2

>  <MolWeight> (2,175)
442.7168

>  <Cat> (2,175)
S9551

>  <Name> (2,175)
Uvaol

>  <Form> (2,175)
Free Base

>  <CAS> (2,175)
545-46-0

$$$$

csChFnd80/07282111202D

 22 24  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
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2002    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
    0.0001    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3003    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
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 12  1  0  0  0  0
 12 16  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 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,176)
4915

>  <Formula> (2,176)
C17H16O5

>  <MolWeight> (2,176)
300.30594

>  <Cat> (2,176)
S9552

>  <Name> (2,176)
Farrerol

>  <Synonyms> (2,176)
N/A

>  <Target> (2,176)
Others

>  <Form> (2,176)
Free Base

>  <CAS> (2,176)
24211-30-1

>  <URL> (2,176)
http://www.selleckchem.com/products/farrerol.html

$$$$

csChFnd80/07282111202D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.5093    5.2217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4089    4.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    5.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352    4.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701    3.4415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8505    5.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    4.3142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0924    3.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7319    2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2975    2.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5005    3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    2.4110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5005    4.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091    3.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1271    2.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091    4.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979    0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2994    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1259    5.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2994    4.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1567    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  7  1  0  0  0  0
  8 10  1  6  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  1  0  0  0
M  END
>  <Mol_ID> (2,177)
4918

>  <Formula> (2,177)
C17H24BrNO4

>  <MolWeight> (2,177)
386.28076

>  <Cat> (2,177)
S9560

>  <Name> (2,177)
Anisodamine Hydrobromide

>  <Synonyms> (2,177)
6-Hydroxyhyoscyamine 

>  <Target> (2,177)
Immunology & Inflamm

>  <Form> (2,177)
Hydrobromide

>  <CAS> (2,177)
55449-49-5

>  <URL> (2,177)
http://www.selleckchem.com/products/anisodamine-hydrobromide.html

$$$$

csChFnd80/07282111202D

 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> (2,178)
4926

>  <Formula> (2,178)
C10H8O5

>  <MolWeight> (2,178)
208.16752

>  <Cat> (2,178)
S9503

>  <Name> (2,178)
Fraxetin

>  <Synonyms> (2,178)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (2,178)
Others

>  <Form> (2,178)
free base

>  <CAS> (2,178)
574-84-5

>  <URL> (2,178)
http://selleckchem.com/products/.html

$$$$

csChFnd80/07282111202D

 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> (2,179)
4932

>  <Formula> (2,179)
C12H20O4

>  <MolWeight> (2,179)
228.2848

>  <Cat> (2,179)
S6163

>  <Name> (2,179)
Traumatic acid

>  <Synonyms> (2,179)
trans-2-dodecenedioic acid

>  <Target> (2,179)
Others

>  <Form> (2,179)
free base

>  <CAS> (2,179)
6402-36-4

>  <URL> (2,179)
http://www.selleck.cn/products/traumatic-acid.html

$$$$

csChFnd80/07282111202D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    7.2746    1.4000    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
    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
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,180)
4941

>  <Formula> (2,180)
C12H18O

>  <MolWeight> (2,180)
178.27072

>  <Cat> (2,180)
S6173

>  <Name> (2,180)
Amylmetacresol

>  <Synonyms> (2,180)
N/A

>  <Target> (2,180)
Anti-infection

>  <Form> (2,180)
free base

>  <CAS> (2,180)
1300-94-3

>  <URL> (2,180)
http://www.selleck.cn/products/amylmetacresol.html

$$$$

csChFnd80/07282111202D

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    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
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    8.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    6.0622    0.0000 O   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
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  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 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 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
M  END
>  <Mol_ID> (2,181)
4949

>  <Formula> (2,181)
C20H32O2

>  <MolWeight> (2,181)
304.46688

>  <Cat> (2,181)
S6185

>  <Name> (2,181)
Arachidonic acid

>  <Synonyms> (2,181)
Arachidonate

>  <Target> (2,181)
Immunology & Inflamm

>  <Form> (2,181)
free base

>  <CAS> (2,181)
506-32-1

>  <URL> (2,181)
http://www.selleck.cn/products/arachidonic-acid.html

$$$$

csChFnd80/07282111202D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4332    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    2.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    4.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,182)
4983

>  <Formula> (2,182)
C7H7NO2

>  <MolWeight> (2,182)
137.13598

>  <Cat> (2,182)
S6231

>  <Name> (2,182)
Methyl nicotinate

>  <Synonyms> (2,182)
methyl pyridine-3-carboxylate

>  <Target> (2,182)
Others

>  <Form> (2,182)
free base

>  <CAS> (2,182)
93-60-7

>  <URL> (2,182)
http://www.selleck.cn/products/methyl-nicotinate.html

$$$$

csChFnd80/07282111202D

 27 26  0  0  0  0  0  0  0  0999 V2000
    2.8225    2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1349    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7722    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8965    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3214    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,183)
4992

>  <Formula> (2,183)
C25H46ClN

>  <MolWeight> (2,183)
396.09244

>  <Cat> (2,183)
S6015

>  <Name> (2,183)
Benzylcetyldimethylammonium chloride hydrate

>  <Synonyms> (2,183)
N/A

>  <Target> (2,183)
Others

>  <Form> (2,183)
hydrate

>  <CAS> (2,183)
122-18-9

>  <URL> (2,183)
http://www.selleck.cn/products/benzylcetyldimethylammonium-chloride-hydrate.html

$$$$

csChFnd80/07282111202D

 33 34  0  0  0  0  0  0  0  0999 V2000
   10.9249    5.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7117    4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9249    6.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    4.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7117    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1480    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6090    8.3948    0.0000 Na  0  3  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 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 23  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,184)
5005

>  <Formula> (2,184)
C20H12N2Na2O7S2

>  <MolWeight> (2,184)
502.42802

>  <Cat> (2,184)
S6033

>  <Name> (2,184)
Azo Rubine

>  <Synonyms> (2,184)
N/A

>  <Target> (2,184)
Others

>  <Form> (2,184)
free base

>  <CAS> (2,184)
3567-69-9

>  <URL> (2,184)
http://www.selleck.cn/products/azo-rubine.html

$$$$

csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.8090    3.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3952    3.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    5.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  3  8  1  0  0  0  0
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 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,185)
5025

>  <Formula> (2,185)
C15H24

>  <MolWeight> (2,185)
204.35106

>  <Cat> (2,185)
S6058

>  <Name> (2,185)
¦Â-Caryophyllene

>  <Synonyms> (2,185)
N/A

>  <Target> (2,185)
Immunology & Inflamm

>  <Form> (2,185)
free base

>  <CAS> (2,185)
87-44-5

>  <URL> (2,185)
http://www.selleck.cn/products/caryophyllene.html

$$$$

csChFnd80/07282111202D

 10 10  0  0  0  0  0  0  0  0999 V2000
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    1.2245    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,186)
5030

>  <Formula> (2,186)
C7H6Cl2O

>  <MolWeight> (2,186)
177.02794

>  <Cat> (2,186)
S6067

>  <Name> (2,186)
2,4-dichlorobenzyl alcohol

>  <Synonyms> (2,186)
N/A

>  <Target> (2,186)
Anti-infection

>  <Form> (2,186)
free base

>  <CAS> (2,186)
1777-82-8

>  <URL> (2,186)
http://www.selleck.cn/products/2-4-dichlorobenzyl-alcohol.html

$$$$

csChFnd80/07282111202D

 35 37  0  0  0  0  0  0  0  0999 V2000
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  1  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 22 24  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,187)
5031

>  <Formula> (2,187)
C22H26N2O9

>  <MolWeight> (2,187)
462.44984

>  <Cat> (2,187)
S6068

>  <Name> (2,187)
Doxycycline monohydrate

>  <Synonyms> (2,187)
N/A

>  <Target> (2,187)
Anti-infection

>  <Form> (2,187)
monohydrate

>  <CAS> (2,187)
17086-28-1

>  <URL> (2,187)
http://www.selleck.cn/products/doxycycline-monohydrate.html

$$$$

csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 N   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
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    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
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 Cl  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
    6.3000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  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  2  0  0  0  0
  5 11  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,188)
5035

>  <Formula> (2,188)
C14H11Cl2NO2

>  <MolWeight> (2,188)
296.14864

>  <Cat> (2,188)
S6073

>  <Name> (2,188)
Diclofenac acid

>  <Synonyms> (2,188)
N/A

>  <Target> (2,188)
COX

>  <Form> (2,188)
free base

>  <CAS> (2,188)
15307-86-5

>  <URL> (2,188)
http://www.selleck.cn/products/diclofenac-acid.html

$$$$

csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.2786    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2725    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    3.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,189)
5065

>  <Formula> (2,189)
C10H18O

>  <MolWeight> (2,189)
154.24932

>  <Cat> (2,189)
S6118

>  <Name> (2,189)
Terpinen-4-ol

>  <Synonyms> (2,189)
N/A

>  <Target> (2,189)
Anti-infection

>  <Form> (2,189)
free base

>  <CAS> (2,189)
562-74-3

>  <URL> (2,189)
http://www.selleck.cn/products/terpinen-4-ol.html

$$$$

csChFnd80/07282111202D

 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> (2,190)
5073

>  <Formula> (2,190)
C15H26O

>  <MolWeight> (2,190)
222.36634

>  <Cat> (2,190)
S6136

>  <Name> (2,190)
(¡À)-¦Á-Bisabolol

>  <Synonyms> (2,190)
N/A

>  <Target> (2,190)
Immunology & Inflamm

>  <Form> (2,190)
free base

>  <CAS> (2,190)
515-69-5

>  <URL> (2,190)
http://www.selleck.cn/products/bisabolol.html

$$$$

csChFnd80/07282111202D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    4.1173    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  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,191)
5093

>  <Formula> (2,191)
C8H7NaO4

>  <MolWeight> (2,191)
190.12855

>  <Cat> (2,191)
S6235

>  <Name> (2,191)
Sodium dehydroacetate

>  <Synonyms> (2,191)
N/A

>  <Target> (2,191)
Anti-infection

>  <Form> (2,191)
free base

>  <CAS> (2,191)
4418-26-2

>  <URL> (2,191)
http://www.selleck.cn/products/sodium-dehydroacetate.html

$$$$

csChFnd80/07282111202D

  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> (2,192)
5099

>  <Formula> (2,192)
C5H8O3

>  <MolWeight> (2,192)
116.11522

>  <Cat> (2,192)
S6243

>  <Name> (2,192)
Ethyl pyruvate

>  <Synonyms> (2,192)
CTI-01

>  <Target> (2,192)
Immunology & Inflamm

>  <Form> (2,192)
free base

>  <CAS> (2,192)
617-35-6

>  <URL> (2,192)
http://www.selleck.cn/products/ethyl-pyruvate.html

$$$$

csChFnd80/07282111202D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,193)
5104

>  <Formula> (2,193)
C6H5NO2

>  <MolWeight> (2,193)
123.1094

>  <Cat> (2,193)
S6249

>  <Name> (2,193)
Picolinic acid (PCL 016)

>  <Synonyms> (2,193)
N/A

>  <Target> (2,193)
Immunology & Inflamm

>  <Form> (2,193)
free base

>  <CAS> (2,193)
98-98-6

>  <URL> (2,193)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/07282111202D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 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
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  2  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  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,194)
5112

>  <Formula> (2,194)
C8H15NO6

>  <MolWeight> (2,194)
221.2078

>  <Cat> (2,194)
S6257

>  <Name> (2,194)
N-Acetylglucosamine

>  <Synonyms> (2,194)
GlcNAc

>  <Target> (2,194)
Others

>  <Form> (2,194)
free base

>  <CAS> (2,194)
7512-17-6

>  <URL> (2,194)
http://www.selleck.cn/products/n-acetylglucosamine.html

$$$$

csChFnd80/07282111202D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.3980    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2487    3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6  9  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,195)
5128

>  <Formula> (2,195)
C10H16

>  <MolWeight> (2,195)
136.23404

>  <Cat> (2,195)
S6275

>  <Name> (2,195)
(?)-¦Â-Pinene

>  <Synonyms> (2,195)
Nopinene

>  <Target> (2,195)
Others

>  <Form> (2,195)
free base

>  <CAS> (2,195)
18172-67-3

>  <URL> (2,195)
http://www.selleck.cn/products/pinene.html

$$$$

csChFnd80/07282111202D

  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> (2,196)
5133

>  <Formula> (2,196)
CNNaS

>  <MolWeight> (2,196)
81.07217

>  <Cat> (2,196)
S6281

>  <Name> (2,196)
Sodium Thiocyanate

>  <Synonyms> (2,196)
Sodium rhodanide, Sodium sulfocyanate, Sodium rhodanate

>  <Target> (2,196)
Others

>  <Form> (2,196)
free base

>  <CAS> (2,196)
540-72-7

>  <URL> (2,196)
http://www.selleck.cn/products/sodium-thiocyanate.html

$$$$

csChFnd80/07282111202D

 42 41  0  0  0  0  0  0  0  0999 V2000
   16.9741    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    7.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    7.5807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9040    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3247    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4978    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9184    0.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102    2.1681    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 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
  1  7  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  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 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 27 28  1  0  0  0  0
  6 21  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
>  <Mol_ID> (2,197)
5140

>  <Formula> (2,197)
C26H38Cl2N10O4

>  <MolWeight> (2,197)
625.55052

>  <Cat> (2,197)
S6288

>  <Name> (2,197)
Chlorhexidine diacetate

>  <Synonyms> (2,197)
Hibitane diacetate

>  <Target> (2,197)
Anti-infection

>  <Form> (2,197)
diacetate

>  <CAS> (2,197)
56-95-1

>  <URL> (2,197)
http://www.selleck.cn/products/chlorhexidine-diacetate.html

$$$$

csChFnd80/07282111202D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,198)
5173

>  <Formula> (2,198)
C9H10O4

>  <MolWeight> (2,198)
182.1733

>  <Cat> (2,198)
S6338

>  <Name> (2,198)
3,4-Dihydroxyhydrocinnamic acid

>  <Synonyms> (2,198)
Dihydrocaffeic acid

>  <Target> (2,198)
Others

>  <Form> (2,198)
free base

>  <CAS> (2,198)
1078-61-1

>  <URL> (2,198)
http://www.selleck.cn/products/3-4-dihydroxyhydrocinnamic-acid.html

$$$$

csChFnd80/07282111202D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    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
    2.4249    2.1000    0.0000 C   0  0  2  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
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  2  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    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  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,199)
5177

>  <Formula> (2,199)
C6H10O7

>  <MolWeight> (2,199)
194.1394

>  <Cat> (2,199)
S6343

>  <Name> (2,199)
D-Glucuronic acid

>  <Synonyms> (2,199)
D-Glucopyranuronic Acid

>  <Target> (2,199)
Others

>  <Form> (2,199)
free base

>  <CAS> (2,199)
6556-12-3

>  <URL> (2,199)
http://www.selleck.cn/products/d-glucuronic-acid.html

$$$$

csChFnd80/07282111202D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 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
   12.2434    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6760    5.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1663    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5663    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2663    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5663    4.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    5.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6663    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 24 25  2  0  0  0  0
 26 23  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 31 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,200)
5190

>  <Formula> (2,200)
C25H27N3O5

>  <MolWeight> (2,200)
449.49898

>  <Cat> (2,200)
S8760

>  <Name> (2,200)
Iberdomide(CC220)

>  <Synonyms> (2,200)
N/A

>  <Target> (2,200)
Immunology & Inflamm

>  <Form> (2,200)
free base

>  <CAS> (2,200)
1323403-33-3

>  <URL> (2,200)
http://www.selleck.cn/products/iberdomide.html

$$$$

csChFnd80/07282111202D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    5.8899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7872    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    6.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    5.8899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644    4.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    7.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 12  1  0  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,201)
5192

>  <Formula> (2,201)
C14H21N5O2S

>  <MolWeight> (2,201)
323.41384

>  <Cat> (2,201)
S8765

>  <Name> (2,201)
PF-04965842

>  <Synonyms> (2,201)
N/A

>  <Target> (2,201)
JAK

>  <Form> (2,201)
free base

>  <CAS> (2,201)
1622902-68-4

>  <URL> (2,201)
http://www.selleck.cn/products/pf-04965842.html

$$$$

csChFnd80/07282111202D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4233    3.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,202)
5237

>  <Formula> (2,202)
C6H11NO2

>  <MolWeight> (2,202)
129.15704

>  <Cat> (2,202)
S6322

>  <Name> (2,202)
Pipecolic acid

>  <Synonyms> (2,202)
piperidine-2-carboxylic acid

>  <Target> (2,202)
Immunology & Inflamm

>  <Form> (2,202)
free base

>  <CAS> (2,202)
535-75-1

>  <URL> (2,202)
http://www.selleck.cn/products/pipecolic-acid.html

$$$$

csChFnd80/07282111202D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,203)
5240

>  <Formula> (2,203)
C5H11NO2

>  <MolWeight> (2,203)
117.14634

>  <Cat> (2,203)
S6334

>  <Name> (2,203)
DL-Norvaline

>  <Synonyms> (2,203)
2-Aminopentanoic acid, H-DL-Nva-OH, 2-Aminovaleric acid, ¦Á-Aminopentanoic acid

>  <Target> (2,203)
Others

>  <Form> (2,203)
free base

>  <CAS> (2,203)
760-78-1

>  <URL> (2,203)
http://www.selleck.cn/products/dl-norvaline.html

$$$$

csChFnd80/07282111202D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    4.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    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
    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
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179    1.0772    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
  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
 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
 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
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,204)
5241

>  <Formula> (2,204)
C21H19ClNO4+

>  <MolWeight> (2,204)
384.83286

>  <Cat> (2,204)
S1292

>  <Name> (2,204)
Chelerythrine Chloride

>  <Synonyms> (2,204)
N/A

>  <Target> (2,204)
PKC

>  <Form> (2,204)
Chloride

>  <CAS> (2,204)
3895-92-9

>  <URL> (2,204)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/07282111202D

 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
    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  2  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  1  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  1  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
    7.2831    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 12 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,205)
5243

>  <Formula> (2,205)
C16H24N2O4

>  <MolWeight> (2,205)
308.37276

>  <Cat> (2,205)
S1591

>  <Name> (2,205)
Bestatin

>  <Synonyms> (2,205)
Ubenimex

>  <Target> (2,205)
Immunology & Inflamm

>  <Form> (2,205)
Free Base

>  <CAS> (2,205)
58970-76-6

>  <URL> (2,205)
http://www.selleck.cn/products/Ubenimex(Bestatin).html

$$$$

csChFnd80/07282111202D

101103  0  0  0  0  0  0  0  0999 V2000
    4.8344   13.4762    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0510   14.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   15.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   13.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   14.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6883   13.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008   14.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6883   12.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1132   13.4786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3256   14.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5381   13.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3256   15.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7505   14.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9629   13.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4542   11.3762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.4542    9.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6666    9.2713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1451   11.9552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2167   13.6022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0042   17.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   15.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1132   12.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7505   15.5786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1090    9.2762    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9629   16.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5381   16.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9629   17.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3878   12.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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5244

>  <Formula> (2,206)
C66H101N17O16SZn

>  <MolWeight> (2,206)
1486.06744

>  <Cat> (2,206)
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>  <Name> (2,206)
Bacitracin Zinc

>  <Synonyms> (2,206)
N/A

>  <Target> (2,206)
Anti-infection

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Free Base

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1405-89-6

>  <URL> (2,206)
http://www.selleck.cn/products/bacitracin-zinc.html

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5247

>  <Formula> (2,207)
C22H26O4

>  <MolWeight> (2,207)
354.43944

>  <Cat> (2,207)
S2072

>  <Name> (2,207)
Seratrodast(AA-2414, ABT-001)

>  <Synonyms> (2,207)
N/A

>  <Target> (2,207)
Others

>  <Form> (2,207)
Free Base

>  <CAS> (2,207)
112665-43-7

>  <URL> (2,207)
http://www.selleck.cn/products/seratrodast.html

$$$$

csChFnd80/07282111202D

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5249

>  <Formula> (2,208)
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>  <MolWeight> (2,208)
389.4024464

>  <Cat> (2,208)
S8804

>  <Name> (2,208)
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>  <Synonyms> (2,208)
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>  <Target> (2,208)
JAK

>  <Form> (2,208)
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>  <CAS> (2,208)
1883299-62-4

>  <URL> (2,208)
http://www.selleck.cn/products/pf-06700841.html

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   16.2288    4.7556    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 26 22  1  0  0  0  0
 25 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
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,209)
5251

>  <Formula> (2,209)
C22H21F4N3O4

>  <MolWeight> (2,209)
467.4134528

>  <Cat> (2,209)
S8821

>  <Name> (2,209)
GSK3179106

>  <Synonyms> (2,209)
N/A

>  <Target> (2,209)
c-RET

>  <Form> (2,209)
Free Base

>  <CAS> (2,209)
1627856-64-7

>  <URL> (2,209)
http://www.selleck.cn/products/gsk3179106.html

$$$$

csChFnd80/07282111202D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.2657    2.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8316    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    4.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,210)
5259

>  <Formula> (2,210)
C9H8O3

>  <MolWeight> (2,210)
164.15802

>  <Cat> (2,210)
S9564

>  <Name> (2,210)
p-Hydroxy-cinnamic Acid

>  <Synonyms> (2,210)
N/A

>  <Target> (2,210)
Anti-infection

>  <Form> (2,210)
Free Base

>  <CAS> (2,210)
7400-08-0

>  <URL> (2,210)
http://www.selleck.cn/products/hydroxy-cinnamic-acid.html

$$$$

csChFnd80/07282111202D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8860    2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6791    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    0.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    5.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5034    4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7130    3.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    5.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
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 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,211)
5262

>  <Formula> (2,211)
C15H8O6

>  <MolWeight> (2,211)
284.22042

>  <Cat> (2,211)
S2400

>  <Name> (2,211)
Rheic Acid

>  <Synonyms> (2,211)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (2,211)
Immunology & Inflamm

>  <Form> (2,211)
Free Base

>  <CAS> (2,211)
478-43-3

>  <URL> (2,211)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/07282111202D

 46 52  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3000    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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 29 32  1  0  0  0  0
 33 34  2  0  0  0  0
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 38 33  1  0  0  0  0
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 39 32  1  1  0  0  0
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 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 34  1  0  0  0  0
 46  4  1  0  0  0  0
M  END
>  <Mol_ID> (2,212)
5263

>  <Formula> (2,212)
C38H42N2O6

>  <MolWeight> (2,212)
622.74988

>  <Cat> (2,212)
S2403

>  <Name> (2,212)
Tetrandrine

>  <Synonyms> (2,212)
Fanchinine

>  <Target> (2,212)
Calcium Channel

>  <Form> (2,212)
Free Base

>  <CAS> (2,212)
518-34-3

>  <URL> (2,212)
http://www.selleck.cn/products/Tetrandrine-Fanchinine.html

$$$$

csChFnd80/07282111202D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,213)
5268

>  <Formula> (2,213)
C13H8Cl2N2O4

>  <MolWeight> (2,213)
327.11962

>  <Cat> (2,213)
S3030

>  <Name> (2,213)
Niclosamide

>  <Synonyms> (2,213)
Niclocide

>  <Target> (2,213)
STAT

>  <Form> (2,213)
Free Base

>  <CAS> (2,213)
50-65-7

>  <URL> (2,213)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/07282111202D

 33 35  0  0  0  0  0  0  0  0999 V2000
   16.3141    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3141    4.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1017    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
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 10 14  2  0  0  0  0
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 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
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 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,214)
5272

>  <Formula> (2,214)
C24H28ClN5O3

>  <MolWeight> (2,214)
469.96382

>  <Cat> (2,214)
S4672

>  <Name> (2,214)
Dimenhydrinate

>  <Synonyms> (2,214)
N/A

>  <Target> (2,214)
Others

>  <Form> (2,214)
Free Base

>  <CAS> (2,214)
523-87-5

>  <URL> (2,214)
http://www.selleck.cn/products/dimenhydrinate.html

$$$$

csChFnd80/07282111202D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2656    6.1205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2563    4.7206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0688    6.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6738    6.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6481    4.7031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8462    6.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    8.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2391    4.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1237    5.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2642    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  6  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  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 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 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 30  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,215)
5274

>  <Formula> (2,215)
C16H17N5O7S2

>  <MolWeight> (2,215)
455.46548

>  <Cat> (2,215)
S4720

>  <Name> (2,215)
Cefotaxime

>  <Synonyms> (2,215)
N/A

>  <Target> (2,215)
Anti-infection

>  <Form> (2,215)
Free Base

>  <CAS> (2,215)
63527-52-6

>  <URL> (2,215)
http://www.selleck.cn/products/cefotaxime.html

$$$$

csChFnd80/07282111202D

 35 36  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
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   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    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
    6.0622    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
    2.4249    8.4000    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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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   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3000    5.1193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9000    5.1193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  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
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,216)
5277

>  <Formula> (2,216)
C28H34Cl2F2N2O

>  <MolWeight> (2,216)
523.4851664

>  <Cat> (2,216)
S5796

>  <Name> (2,216)
Vanoxerine dihydrochloride

>  <Synonyms> (2,216)
GBR-12909

>  <Target> (2,216)
Dopamine Receptor

>  <Form> (2,216)
dihydrochloride

>  <CAS> (2,216)
67469-78-7

>  <URL> (2,216)
http://www.selleck.cn/products/vanoxerine-dihydrochloride.html

$$$$

csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.6406    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.8819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9779    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    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
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,217)
5281

>  <Formula> (2,217)
C16H24N2

>  <MolWeight> (2,217)
244.37516

>  <Cat> (2,217)
S5854

>  <Name> (2,217)
Xylometazoline

>  <Synonyms> (2,217)
Ba-11391, otrivine, rhinoxilin

>  <Target> (2,217)
Others

>  <Form> (2,217)
Free Base

>  <CAS> (2,217)
526-36-3

>  <URL> (2,217)
http://www.selleck.cn/products/xylometazoline.html

$$$$

csChFnd80/07282111202D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  1  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 12  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  1  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 25  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,218)
5283

>  <Formula> (2,218)
C21H22N2O7

>  <MolWeight> (2,218)
414.40858

>  <Cat> (2,218)
S5859

>  <Name> (2,218)
Sancycline

>  <Synonyms> (2,218)
Bonomycin, Norcycline, GS 2147

>  <Target> (2,218)
Anti-infection

>  <Form> (2,218)
Free Base

>  <CAS> (2,218)
808-26-4

>  <URL> (2,218)
http://www.selleck.cn/products/sancycline.html

$$$$

csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6572    2.0883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4515    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6438    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    2.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    4.1998    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
    4.8897    4.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.7116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (2,219)
5284

>  <Formula> (2,219)
C10H20O

>  <MolWeight> (2,219)
156.2652

>  <Cat> (2,219)
S5868

>  <Name> (2,219)
DL-Menthol

>  <Synonyms> (2,219)
N/A

>  <Target> (2,219)
Others

>  <Form> (2,219)
Free Base

>  <CAS> (2,219)
89-78-1

>  <URL> (2,219)
http://www.selleck.cn/products/dl-menthol.html

$$$$

csChFnd80/07282111202D

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.8984    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7214    0.2668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7221    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    1.3751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8007    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975    2.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2657    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2656    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    5.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4781    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4782    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
 18  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
 10  5  2  0  0  0  0
 16  5  1  0  0  0  0
 19  6  1  0  0  0  0
 11  7  1  0  0  0  0
  8 11  1  0  0  0  0
  9  8  2  0  0  0  0
 12  9  1  0  0  0  0
 14 10  1  0  0  0  0
 10 13  1  0  0  0  0
 13 12  2  0  0  0  0
 20 14  1  0  0  0  0
 15 20  1  0  0  0  0
 21 15  1  0  0  0  0
 17 21  1  0  0  0  0
 22 17  1  0  0  0  0
 24 18  2  0  0  0  0
 23 19  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,220)
5285

>  <Formula> (2,220)
C18H21N3O2S

>  <MolWeight> (2,220)
343.44324

>  <Cat> (2,220)
S5885

>  <Name> (2,220)
Rabeprazole Related Compound E

>  <Synonyms> (2,220)
Rabeprazole thioether

>  <Target> (2,220)
Others

>  <Form> (2,220)
Free Base

>  <CAS> (2,220)
117977-21-6

>  <URL> (2,220)
http://www.selleck.cn/products/rabeprazole-related-compound-e.html

$$$$

csChFnd80/07282111202D

 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 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
    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  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  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 19  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,221)
5287

>  <Formula> (2,221)
C14H12O5

>  <MolWeight> (2,221)
260.24208

>  <Cat> (2,221)
S5887

>  <Name> (2,221)
Khellin

>  <Synonyms> (2,221)
Amicardine, Corafurone, Methafrone

>  <Target> (2,221)
Anti-infection

>  <Form> (2,221)
Free Base

>  <CAS> (2,221)
82-02-0

>  <URL> (2,221)
http://www.selleck.cn/products/khellin.html

$$$$

csChFnd80/07282111202D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.3552    3.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552    5.0715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5456    2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462    3.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    5.0732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5522    5.7625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7527    3.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5456    1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    2.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9699    6.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7809    5.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9651    2.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    0.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7581    0.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1728    3.6620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3876    2.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5187    1.5956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.6836    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8724    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6178    2.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    5.0712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4110    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9931    6.4264    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  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 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 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (2,222)
5289

>  <Formula> (2,222)
C14H14N8O4S3

>  <MolWeight> (2,222)
454.50716

>  <Cat> (2,222)
S5936

>  <Name> (2,222)
Cefazolin

>  <Synonyms> (2,222)
N/A

>  <Target> (2,222)
Anti-infection

>  <Form> (2,222)
Free Base

>  <CAS> (2,222)
25953-19-9

>  <URL> (2,222)
http://www.selleck.cn/products/cefazolin.html

$$$$

csChFnd80/07282111202D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.5000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21  2  1  0  0  0  0
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 11  3  1  0  0  0  0
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 10  4  2  0  0  0  0
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 17  6  1  0  0  0  0
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 18 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 19  1  0  0  0  0
 20 16  1  0  0  0  0
 16 18  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (2,223)
5292

>  <Formula> (2,223)
C21H25ClN2O3

>  <MolWeight> (2,223)
388.8878

>  <Cat> (2,223)
S5940

>  <Name> (2,223)
Bepotastine

>  <Synonyms> (2,223)
N/A

>  <Target> (2,223)
Histamine Receptor

>  <Form> (2,223)
Free Base

>  <CAS> (2,223)
125602-71-3

>  <URL> (2,223)
http://www.selleck.cn/products/bepotastine.html

$$$$

csChFnd80/07282111202D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 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
    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 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
    8.4870    4.2000    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
    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
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119    5.7876    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
   10.2119    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,224)
5294

>  <Formula> (2,224)
C23H27N

>  <MolWeight> (2,224)
317.46718

>  <Cat> (2,224)
S5944

>  <Name> (2,224)
Butenafine

>  <Synonyms> (2,224)
N/A

>  <Target> (2,224)
Anti-infection

>  <Form> (2,224)
Free Base

>  <CAS> (2,224)
101828-21-1

>  <URL> (2,224)
http://www.selleck.cn/products/butenafine.html

$$$$

csChFnd80/07282111202D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,225)
5296

>  <Formula> (2,225)
C20H22ClN3O

>  <MolWeight> (2,225)
355.86118

>  <Cat> (2,225)
S5948

>  <Name> (2,225)
Amodiaquine

>  <Synonyms> (2,225)
N/A

>  <Target> (2,225)
Anti-infection

>  <Form> (2,225)
Free Base

>  <CAS> (2,225)
86-42-0

>  <URL> (2,225)
http://www.selleck.cn/products/amodiaquine.html

$$$$

csChFnd80/07282111202D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.6520    4.7120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2522    4.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6736    6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519    4.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6305    3.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    6.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    4.0523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787    7.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331    3.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4074    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    6.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1329    3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0145    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    8.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8142    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    8.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    8.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2041    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2251    0.9527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    6.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4741    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    6.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    8.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5937    3.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 29  1  6  0  0  0
  3  8  2  0  0  0  0
  3  6  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
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,226)
5297

>  <Formula> (2,226)
C16H17N3O7S2

>  <MolWeight> (2,226)
427.45208

>  <Cat> (2,226)
S5951

>  <Name> (2,226)
Cefoxitin

>  <Synonyms> (2,226)
N/A

>  <Target> (2,226)
Anti-infection

>  <Form> (2,226)
Free Base

>  <CAS> (2,226)
35607-66-0

>  <URL> (2,226)
http://www.selleck.cn/products/cefoxitin.html

$$$$

csChFnd80/07282111202D

 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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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> (2,227)
5298

>  <Formula> (2,227)
C6H13NO5

>  <MolWeight> (2,227)
179.17112

>  <Cat> (2,227)
S6400

>  <Name> (2,227)
Glucosamine

>  <Synonyms> (2,227)
2-amino-2-deoxy-D-glucose

>  <Target> (2,227)
Others

>  <Form> (2,227)
Free Base

>  <CAS> (2,227)
3416-24-8

>  <URL> (2,227)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/07282111202D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <Mol_ID> (2,228)
5300

>  <Formula> (2,228)
C2H7NS

>  <MolWeight> (2,228)
77.14868

>  <Cat> (2,228)
S6402

>  <Name> (2,228)
2-Aminoethanethiol

>  <Synonyms> (2,228)
cysteamine, ¦Â-Mercaptoethylamine, 2-Mercaptoethylamine, Decarboxycysteine, Thioethanolamine, Mercapt

>  <Target> (2,228)
Others

>  <Form> (2,228)
Free Base

>  <CAS> (2,228)
60-23-1

>  <URL> (2,228)
http://www.selleck.cn/products/2-aminoethanethiol.html

$$$$

csChFnd80/07282111202D

 10 10  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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 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
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,229)
5302

>  <Formula> (2,229)
C7H7NO2

>  <MolWeight> (2,229)
137.13598

>  <Cat> (2,229)
S6404

>  <Name> (2,229)
Salicylamide

>  <Synonyms> (2,229)
o-hydroxybenzamide

>  <Target> (2,229)
Immunology & Inflamm

>  <Form> (2,229)
Free Base

>  <CAS> (2,229)
65-45-2

>  <URL> (2,229)
http://www.selleck.cn/products/salicylamide.html

$$$$

csChFnd80/07282111202D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    0.8876    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
   11.5402    1.1580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  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
  7 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  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,230)
5304

>  <Formula> (2,230)
C12H19Cl2NO

>  <MolWeight> (2,230)
264.19136

>  <Cat> (2,230)
S6407

>  <Name> (2,230)
Tulobuterol hydrochloride

>  <Synonyms> (2,230)
N/A

>  <Target> (2,230)
Adrenergic Receptor

>  <Form> (2,230)
hydrochloride

>  <CAS> (2,230)
56776-01-3

>  <URL> (2,230)
http://www.selleck.cn/products/tulobuterol-hydrochloride.html

$$$$

csChFnd80/07282111202D

 24 24  0  0  0  0  0  0  0  0999 V2000
    8.5043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    0.7020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    0.7020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    0.7020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1221    0.7020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6134    3.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952    3.8541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1221    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5656    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3572    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    0.0000    0.0000 C   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
   17.0087    0.7020    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  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  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
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  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 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,231)
5305

>  <Formula> (2,231)
C21H45N3

>  <MolWeight> (2,231)
339.6021

>  <Cat> (2,231)
S6408

>  <Name> (2,231)
Hexetidine

>  <Synonyms> (2,231)
N/A

>  <Target> (2,231)
Anti-infection

>  <Form> (2,231)
Free Base

>  <CAS> (2,231)
141-94-6

>  <URL> (2,231)
http://www.selleck.cn/products/hexetidine.html

$$$$

csChFnd80/07282111202D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8774    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072    3.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7321    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1568    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1569    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  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  2  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> (2,232)
5306

>  <Formula> (2,232)
C18H27NO3

>  <MolWeight> (2,232)
305.41188

>  <Cat> (2,232)
S6409

>  <Name> (2,232)
Zucapsaicin

>  <Synonyms> (2,232)
N/A

>  <Target> (2,232)
TRPV

>  <Form> (2,232)
Free Base

>  <CAS> (2,232)
25775-90-0

>  <URL> (2,232)
http://www.selleck.cn/products/zucapsaicin.html

$$$$

csChFnd80/07282111202D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.7531    4.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    5.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    4.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820    2.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    7.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0525    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    7.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    5.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3197    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775    6.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447    7.1036    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  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,233)
5307

>  <Formula> (2,233)
C19H20ClN3

>  <MolWeight> (2,233)
325.8352

>  <Cat> (2,233)
S6410

>  <Name> (2,233)
Clemizole

>  <Synonyms> (2,233)
N/A

>  <Target> (2,233)
Histamine Receptor

>  <Form> (2,233)
Free Base

>  <CAS> (2,233)
442-52-4

>  <URL> (2,233)
http://www.selleck.cn/products/clemizole.html

$$$$

csChFnd80/07282111202D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.1556    3.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    3.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    4.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    1.0413    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2539    2.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    4.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    0.7516    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6620    2.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    3.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7854    3.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864    1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650    2.3352    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  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
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,234)
5308

>  <Formula> (2,234)
C9H14N4O3

>  <MolWeight> (2,234)
226.23246

>  <Cat> (2,234)
S6411

>  <Name> (2,234)
Nimorazole

>  <Synonyms> (2,234)
N/A

>  <Target> (2,234)
Anti-infection

>  <Form> (2,234)
Free Base

>  <CAS> (2,234)
6506-37-2

>  <URL> (2,234)
http://www.selleck.cn/products/nimorazole.html

$$$$

csChFnd80/07282111202D

 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
    7.2745    6.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536   10.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4620   12.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4620   11.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743   13.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    4.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    6.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8870   11.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8868   12.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
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 12  4  1  0  0  0  0
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 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
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 13  8  2  0  0  0  0
 10 14  1  0  0  0  0
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603148-36-3

>  <URL> (2,236)
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1912399-75-7

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M  END
>  <Mol_ID> (2,239)
5319

>  <Formula> (2,239)
C41H71N3O8

>  <MolWeight> (2,239)
734.01774

>  <Cat> (2,239)
S6423

>  <Name> (2,239)
Tildipirosin

>  <Synonyms> (2,239)
N/A

>  <Target> (2,239)
Anti-infection

>  <Form> (2,239)
Free Base

>  <CAS> (2,239)
328898-40-4

>  <URL> (2,239)
http://www.selleck.cn/products/tildipirosin.html

$$$$

csChFnd80/07282111202D

 44 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,240)
5322

>  <Formula> (2,240)
C29H36O15

>  <MolWeight> (2,240)
624.58714

>  <Cat> (2,240)
S6426

>  <Name> (2,240)
Hesperidin methylchalcone

>  <Synonyms> (2,240)
N/A

>  <Target> (2,240)
Others

>  <Form> (2,240)
Free Base

>  <CAS> (2,240)
24292-52-2

>  <URL> (2,240)
http://www.selleck.cn/products/.html

$$$$

csChFnd80/07282111202D

 23 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,241)
5329

>  <Formula> (2,241)
C20H22N2S

>  <MolWeight> (2,241)
322.46708

>  <Cat> (2,241)
S6435

>  <Name> (2,241)
Mequitazine

>  <Synonyms> (2,241)
LM-209

>  <Target> (2,241)
Histamine Receptor

>  <Form> (2,241)
Free Base

>  <CAS> (2,241)
29216-28-2

>  <URL> (2,241)
http://www.selleck.cn/products/mequitazine.html

$$$$

csChFnd80/07282111202D

 23 25  0  0  0  0  0  0  0  0999 V2000
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   12.5836    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2836    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2811    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6763    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  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
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,242)
5330

>  <Formula> (2,242)
C17H19N3O2S

>  <MolWeight> (2,242)
329.41666

>  <Cat> (2,242)
S6438

>  <Name> (2,242)
Ufiprazole

>  <Synonyms> (2,242)
Omeprazole sulfide

>  <Target> (2,242)
Others

>  <Form> (2,242)
Free Base

>  <CAS> (2,242)
73590-85-9

>  <URL> (2,242)
http://www.selleck.cn/products/ufiprazole.html

$$$$

csChFnd80/07282111202D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.7388    7.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    8.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8020    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    6.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    9.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    9.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   11.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0800    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1675    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5675    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  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> (2,243)
5331

>  <Formula> (2,243)
C21H13F3N2O4

>  <MolWeight> (2,243)
414.3341296

>  <Cat> (2,243)
S6439

>  <Name> (2,243)
Talniflumate

>  <Synonyms> (2,243)
N/A

>  <Target> (2,243)
Immunology & Inflamm

>  <Form> (2,243)
Free Base

>  <CAS> (2,243)
66898-62-2

>  <URL> (2,243)
http://www.selleck.cn/products/talniflumate.html

$$$$

csChFnd80/07282111202D

 47 49  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   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
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  1  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
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    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
    3.6373    7.0000    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
   10.9119    8.4000    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
    6.0622   12.6000    0.0000 O   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
   12.1244    5.6000    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
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    2.4249   10.5000    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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  1  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  6  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 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
 36 41  1  0  0  0  0
 36 42  2  0  0  0  0
 37 43  1  0  0  0  0
 39 44  1  0  0  0  0
 41 45  1  0  0  0  0
 43 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
>  <Mol_ID> (2,244)
5333

>  <Formula> (2,244)
C33H44N4O10

>  <MolWeight> (2,244)
656.72326

>  <Cat> (2,244)
S6441

>  <Name> (2,244)
Riboflavin Tetrabutyrate

>  <Synonyms> (2,244)
N/A

>  <Target> (2,244)
Others

>  <Form> (2,244)
Tetrabutyrate

>  <CAS> (2,244)
752-56-7 

>  <URL> (2,244)
http://www.selleck.cn/products/riboflavin-tetrabutyrate.html

$$$$

csChFnd80/07282111202D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6496    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    2.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823    2.7830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.0107    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5048    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823    4.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060    2.7706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,245)
5334

>  <Formula> (2,245)
C9H11ClO3

>  <MolWeight> (2,245)
202.63484

>  <Cat> (2,245)
S6442

>  <Name> (2,245)
Chlorphenesin

>  <Synonyms> (2,245)
N/A

>  <Target> (2,245)
Anti-infection

>  <Form> (2,245)
Free Base

>  <CAS> (2,245)
104-29-0

>  <URL> (2,245)
http://www.selleck.cn/products/chlorphenesin.html

$$$$

csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4201    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    3.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3955    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    4.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    4.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    2.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7013    4.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9198    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7076    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9198    2.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1322    1.4299    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,246)
5336

>  <Formula> (2,246)
C13H9Cl3N2O

>  <MolWeight> (2,246)
315.58236

>  <Cat> (2,246)
S6444

>  <Name> (2,246)
Triclocarban

>  <Synonyms> (2,246)
N/A

>  <Target> (2,246)
Anti-infection

>  <Form> (2,246)
Free Base

>  <CAS> (2,246)
101-20-2

>  <URL> (2,246)
http://www.selleck.cn/products/triclocarban.html

$$$$

csChFnd80/07282111202D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  3  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
    4.8497    0.7000    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
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    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  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
  8 11  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
 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,247)
5339

>  <Formula> (2,247)
C19H23NO2

>  <MolWeight> (2,247)
297.39142

>  <Cat> (2,247)
S6448

>  <Name> (2,247)
Ibuprofen piconol

>  <Synonyms> (2,247)
N/A

>  <Target> (2,247)
Immunology & Inflamm

>  <Form> (2,247)
Free Base

>  <CAS> (2,247)
64622-45-3

>  <URL> (2,247)
http://www.selleck.cn/products/ibuprofen-piconol.html

$$$$

csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 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
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,248)
5342

>  <Formula> (2,248)
C13H9BrClNO2

>  <MolWeight> (2,248)
326.57306

>  <Cat> (2,248)
S6451

>  <Name> (2,248)
Salifungin

>  <Synonyms> (2,248)
Multifungin, Bromosalicylchloranilide

>  <Target> (2,248)
Anti-infection

>  <Form> (2,248)
Free Base

>  <CAS> (2,248)
3679-64-9

>  <URL> (2,248)
http://www.selleck.cn/products/salifungin.html

$$$$

csChFnd80/07282111202D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.8230    2.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8230    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1545    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    9.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    8.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    7.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2166    4.9000    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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 22  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,249)
5344

>  <Formula> (2,249)
C19H18O9

>  <MolWeight> (2,249)
390.34082

>  <Cat> (2,249)
S6453

>  <Name> (2,249)
Bicyclol 

>  <Synonyms> (2,249)
SY-801

>  <Target> (2,249)
Others

>  <Form> (2,249)
Free Base

>  <CAS> (2,249)
118159-48-1

>  <URL> (2,249)
http://www.selleck.cn/products/bicyclol.html

$$$$

csChFnd80/07282111202D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6463    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    4.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1432    4.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9309    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3556    4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3556    2.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  3  7  2  0  0  0  0
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  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,250)
5348

>  <Formula> (2,250)
C19H19FO4

>  <MolWeight> (2,250)
330.3501632

>  <Cat> (2,250)
S6457

>  <Name> (2,250)
Flurbiprofen Axetil

>  <Synonyms> (2,250)
N/A

>  <Target> (2,250)
COX

>  <Form> (2,250)
Free Base

>  <CAS> (2,250)
91503-79-6

>  <URL> (2,250)
http://www.selleck.cn/products/flurbiprofen-axetil.html

$$$$

csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
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   10.5490    2.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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 15 17  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,251)
5349

>  <Formula> (2,251)
C10H13N3O5S

>  <MolWeight> (2,251)
287.29232

>  <Cat> (2,251)
S6459

>  <Name> (2,251)
Nifurtimox

>  <Synonyms> (2,251)
BAY-2502

>  <Target> (2,251)
Anti-infection

>  <Form> (2,251)
Free Base

>  <CAS> (2,251)
23256-30-6

>  <URL> (2,251)
http://www.selleck.cn/products/nifurtimox.html

$$$$

csChFnd80/07282111202D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    2.4225    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2113    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8233    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   12.3271    2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0885    0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5381    2.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3271    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7533    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9769    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7533    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1993    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9805    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1993    0.6996    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  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,252)
5351

>  <Formula> (2,252)
C21H20Cl2O3

>  <MolWeight> (2,252)
391.2877

>  <Cat> (2,252)
S6461

>  <Name> (2,252)
Permethrin

>  <Synonyms> (2,252)
N/A

>  <Target> (2,252)
Anti-infection

>  <Form> (2,252)
Free Base

>  <CAS> (2,252)
52645-53-1

>  <URL> (2,252)
http://www.selleck.cn/products/permethrin.html

$$$$

csChFnd80/07282111202D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,253)
5353

>  <Formula> (2,253)
C16H15NO3

>  <MolWeight> (2,253)
269.2952

>  <Cat> (2,253)
S6464

>  <Name> (2,253)
Ftaxilide

>  <Synonyms> (2,253)
N/A

>  <Target> (2,253)
Anti-infection

>  <Form> (2,253)
Free Base

>  <CAS> (2,253)
19368-18-4

>  <URL> (2,253)
http://www.selleck.cn/products/ftaxilide.html

$$$$

csChFnd80/07282111202D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.7896    3.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    3.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896    4.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903    2.2222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620    5.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    5.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    5.0100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    2.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620    6.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    4.8425    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    6.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566    6.2984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9052    5.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    7.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0012    7.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2153    6.5180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    9.0475    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896    2.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    1.3349    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015    2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019    0.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2138    0.6351    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  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 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  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  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
 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,254)
5355

>  <Formula> (2,254)
C13H13F2N6O4P

>  <MolWeight> (2,254)
386.2506874

>  <Cat> (2,254)
S6467

>  <Name> (2,254)
Fosfluconazole

>  <Synonyms> (2,254)
N/A

>  <Target> (2,254)
Anti-infection

>  <Form> (2,254)
Free Base

>  <CAS> (2,254)
194798-83-9

>  <URL> (2,254)
http://www.selleck.cn/products/fosfluconazole.html

$$$$

csChFnd80/07282111202D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0448    6.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324    6.2960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    6.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324    4.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    4.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    2.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2503    4.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4524    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6769    4.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8832    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4524    2.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    0.6960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    2.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  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
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  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
M  END
>  <Mol_ID> (2,255)
5357

>  <Formula> (2,255)
C16H22N4O

>  <MolWeight> (2,255)
286.37208

>  <Cat> (2,255)
S6469

>  <Name> (2,255)
Thonzylamine

>  <Synonyms> (2,255)
Neohetramine

>  <Target> (2,255)
Histamine Receptor

>  <Form> (2,255)
Free Base

>  <CAS> (2,255)
91-85-0

>  <URL> (2,255)
http://www.selleck.cn/products/thonzylamine.html

$$$$

csChFnd80/07282111202D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0597    7.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    6.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    5.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    4.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    5.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    6.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841    4.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170    5.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    6.9326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3571    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0149    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    7.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    6.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    5.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    4.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    7.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8170    5.7865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3772    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3873    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0813    3.9360    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
  1  6  1  0  0  0  0
  7  8  2  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
  7 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  6 13  1  0  0  0  0
  8 20  1  0  0  0  0
 21 22  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,256)
5360

>  <Formula> (2,256)
C17H21ClN2O2S

>  <MolWeight> (2,256)
352.87884

>  <Cat> (2,256)
S6472

>  <Name> (2,256)
Tinoridine hydrochloride

>  <Synonyms> (2,256)
Y-3642 HCl

>  <Target> (2,256)
Immunology & Inflamm

>  <Form> (2,256)
hydrochloride

>  <CAS> (2,256)
25913-34-2

>  <URL> (2,256)
http://www.selleck.cn/products/tinoridine-hydrochloride.html

$$$$

csChFnd80/07282111202D

 22 21  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    4.9000    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    6.3000    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    7.0000    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
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    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    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    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
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  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 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (2,257)
5362

>  <Formula> (2,257)
C20H30O2

>  <MolWeight> (2,257)
302.451

>  <Cat> (2,257)
S6476

>  <Name> (2,257)
Eicosapentaenoic Acid

>  <Synonyms> (2,257)
N/A

>  <Target> (2,257)
Immunology & Inflamm

>  <Form> (2,257)
Free Base

>  <CAS> (2,257)
10417-94-4

>  <URL> (2,257)
http://www.selleck.cn/products/eicosapentaenoic-acid.html

$$$$

csChFnd80/07282111202D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (2,258)
5374

>  <Formula> (2,258)
C19H18N4O3

>  <MolWeight> (2,258)
350.37122

>  <Cat> (2,258)
S8684

>  <Name> (2,258)
Selective JAK3 inhibitor 1

>  <Synonyms> (2,258)
N/A

>  <Target> (2,258)
JAK

>  <Form> (2,258)
Free Base

>  <CAS> (2,258)
1443235-95-7

>  <URL> (2,258)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/07282111202D

 50 56  0  0  0  0  0  0  0  0999 V2000
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 39 34  1  0  0  0  0
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M  END
>  <Mol_ID> (2,259)
5376

>  <Formula> (2,259)
C37H41N9O3S

>  <MolWeight> (2,259)
691.84494

>  <Cat> (2,259)
S8701

>  <Name> (2,259)
MK-8353 (SCH900353)

>  <Synonyms> (2,259)
N/A

>  <Target> (2,259)
ERK

>  <Form> (2,259)
Free Base

>  <CAS> (2,259)
1184173-73-6

>  <URL> (2,259)
http://www.selleck.cn/products/mk-8353-sch900353.html

$$$$

csChFnd80/07282111202D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,260)
5385

>  <Formula> (2,260)
C27H23FN4O4

>  <MolWeight> (2,260)
486.4943232

>  <Cat> (2,260)
S8795

>  <Name> (2,260)
FDL169

>  <Synonyms> (2,260)
N/A

>  <Target> (2,260)
CFTR

>  <Form> (2,260)
Free Base

>  <CAS> (2,260)
1628416-28-3

>  <URL> (2,260)
http://www.selleck.cn/products/fdl169.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,261)
6637

>  <Formula> (2,261)
C18H12ClF3N4O4

>  <MolWeight> (2,261)
440.7604896

>  <Cat> (2,261)
S1553

>  <Name> (2,261)
ABT-492(Delafloxacin, RX-3341, WQ-3034)

>  <Synonyms> (2,261)
WQ-3034, ABT492

>  <Target> (2,261)
Others

>  <Form> (2,261)
free base

>  <CAS> (2,261)
189279-58-1, 339591-82-1 (sodium salt)

>  <URL> (2,261)
http://www.selleck.cn/products/ABT-492.html

$$$$

csChFnd80/07282111202D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,262)
6638

>  <Formula> (2,262)
C14H14ClFN8

>  <MolWeight> (2,262)
348.7659632

>  <Cat> (2,262)
S2162

>  <Name> (2,262)
AZD1480

>  <Synonyms> (2,262)
N/A

>  <Target> (2,262)
JAK

>  <Form> (2,262)
free base

>  <CAS> (2,262)
935666-88-9

>  <URL> (2,262)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/07282111202D

 41 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,263)
6643

>  <Formula> (2,263)
C27H23F2N3O7S

>  <MolWeight> (2,263)
571.5492264

>  <Cat> (2,263)
S5952

>  <Name> (2,263)
Baloxavir marboxil

>  <Synonyms> (2,263)
N/A

>  <Target> (2,263)
Anti-infection

>  <Form> (2,263)
free base

>  <CAS> (2,263)
1985606-14-1

>  <URL> (2,263)
http://www.selleck.cn/products/baloxavir-marboxil.html

$$$$

csChFnd80/07282111202D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,264)
6645

>  <Formula> (2,264)
C15H18N2O9

>  <MolWeight> (2,264)
370.31142

>  <Cat> (2,264)
S6484

>  <Name> (2,264)
uridine triacetate

>  <Synonyms> (2,264)
vistonuridine, PN401

>  <Target> (2,264)
Others

>  <Form> (2,264)
triacetate

>  <CAS> (2,264)
4105-38-8

>  <URL> (2,264)
http://www.selleck.cn/products/uridine-triacetate.html

$$$$

csChFnd80/07282111202D

 39 43  0  0  0  0  0  0  0  0999 V2000
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6646

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C27H29F3O6S

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GW685698

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free base

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397864-44-7

>  <URL> (2,265)
http://www.selleck.cn/products/fluticasone-furoate.html

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csChFnd80/07282111202D

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S6497

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N/A

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Pim

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free base

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587852-28-6

>  <URL> (2,266)
http://www.selleck.cn/products/smi-16a.html

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csChFnd80/07282111202D

 21 23  0  0  0  0  0  0  0  0999 V2000
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6655

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296.75422

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S6499

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N/A

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Serine/threonin kina

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free base

>  <CAS> (2,267)
1811510-56-1

>  <URL> (2,267)
http://www.selleck.cn/products/pf-6260933.html

$$$$

csChFnd80/07282111202D

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6658

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>  <Synonyms> (2,268)
N/A

>  <Target> (2,268)
p38 MAPK

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271576-80-8

>  <URL> (2,268)
http://www.selleck.cn/products/sd-0006.html

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1104874-94-3

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575474-82-7

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329907-28-0

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1532593-30-8

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    8.4871    3.5000    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
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    7.2746    5.6002    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
  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
  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
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 14 15  1  0  0  0  0
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 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,284)
6699

>  <Formula> (2,284)
C15H19N5

>  <MolWeight> (2,284)
269.34486

>  <Cat> (2,284)
S6569

>  <Name> (2,284)
VUF10460

>  <Synonyms> (2,284)
N/A

>  <Target> (2,284)
Histamine Receptor

>  <Form> (2,284)
free base

>  <CAS> (2,284)
1028327-66-3

>  <URL> (2,284)
http://www.selleck.cn/products/vuf10460.html

$$$$

csChFnd80/07282111202D

 26 27  0  0  0  0  0  0  0  0999 V2000
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   13.3368    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.2000    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
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  1  0  0  0  0
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  5 20  1  0  0  0  0
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  6 16  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  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
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
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 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,285)
6701

>  <Formula> (2,285)
C20H22O6

>  <MolWeight> (2,285)
358.38508

>  <Cat> (2,285)
S6573

>  <Name> (2,285)
MD2-IN-1

>  <Synonyms> (2,285)
N/A

>  <Target> (2,285)
Others

>  <Form> (2,285)
free base

>  <CAS> (2,285)
111797-22-9

>  <URL> (2,285)
http://www.selleck.cn/products/md2-in-1.html

$$$$

csChFnd80/07282111202D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8827    3.1246    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   11.7056    4.2573    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  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  2  0  0  0  0
  9 11  1  0  0  0  0
  5  9  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,286)
6703

>  <Formula> (2,286)
C11H7IN2O4

>  <MolWeight> (2,286)
358.08875

>  <Cat> (2,286)
S6575

>  <Name> (2,286)
C-176 STING inhibitor

>  <Synonyms> (2,286)
N/A

>  <Target> (2,286)
Others

>  <Form> (2,286)
free base

>  <CAS> (2,286)
314054-00-7

>  <URL> (2,286)
http://www.selleck.cn/products/c-176-sting-inhibitor.html

$$$$

csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4395    3.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,287)
6704

>  <Formula> (2,287)
C13H12FN5

>  <MolWeight> (2,287)
257.2662832

>  <Cat> (2,287)
S6576

>  <Name> (2,287)
BW-A78U

>  <Synonyms> (2,287)
N/A

>  <Target> (2,287)
PDE

>  <Form> (2,287)
free base

>  <CAS> (2,287)
101155-02-6

>  <URL> (2,287)
http://www.selleck.cn/products/bw-a78u.html

$$$$

csChFnd80/07282111202D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   10.6542    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  1  9  1  0  0  0  0
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 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  3 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,288)
6706

>  <Formula> (2,288)
C16H16F3N5

>  <MolWeight> (2,288)
335.3269496

>  <Cat> (2,288)
S6578

>  <Name> (2,288)
Longdaysin

>  <Synonyms> (2,288)
N/A

>  <Target> (2,288)
Casein Kinase

>  <Form> (2,288)
free base

>  <CAS> (2,288)
1353867-91-0

>  <URL> (2,288)
http://www.selleck.cn/products/longdaysin.html

$$$$

csChFnd80/07282111202D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 30 32  1  0  0  0  0
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 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,289)
6708

>  <Formula> (2,289)
C26H32ClFO5

>  <MolWeight> (2,289)
478.9806832

>  <Cat> (2,289)
S6587

>  <Name> (2,289)
clobetasone butyrate

>  <Synonyms> (2,289)
N/A

>  <Target> (2,289)
Others

>  <Form> (2,289)
free base

>  <CAS> (2,289)
25122-57-0

>  <URL> (2,289)
http://www.selleck.cn/products/clobetasone-butyrate.html

$$$$

csChFnd80/07282111202D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,290)
6709

>  <Formula> (2,290)
C26H34O8

>  <MolWeight> (2,290)
474.54336

>  <Cat> (2,290)
S6588

>  <Name> (2,290)
Methylprednisolone hemisuccinate

>  <Synonyms> (2,290)
N/A

>  <Target> (2,290)
Others

>  <Form> (2,290)
free base

>  <CAS> (2,290)
2921-57-5

>  <URL> (2,290)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

csChFnd80/07282111202D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,291)
6710

>  <Formula> (2,291)
C25H36O6

>  <MolWeight> (2,291)
432.54974

>  <Cat> (2,291)
S6590

>  <Name> (2,291)
Hydrocortisone butyrate

>  <Synonyms> (2,291)
N/A

>  <Target> (2,291)
Others

>  <Form> (2,291)
free base

>  <CAS> (2,291)
13609-67-1

>  <URL> (2,291)
http://www.selleck.cn/products/hydrocortisone-butyrate.html

$$$$

csChFnd80/07282111202D

 53 52  0  0  0  0  0  0  0  0999 V2000
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 43 33  1  6  0  0  0
 33 47  1  0  0  0  0
 33 49  1  0  0  0  0
 34 46  1  0  0  0  0
 34 52  1  0  0  0  0
 35 47  1  0  0  0  0
 35 53  1  0  0  0  0
 36 38  1  0  0  0  0
 36 40  1  0  0  0  0
 37 39  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  1  6  0  0  0
 41 45  1  6  0  0  0
 48 50  2  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END
>  <Mol_ID> (2,292)
6711

>  <Formula> (2,292)
C18H22N4Na4O23P4

>  <MolWeight> (2,292)
878.234404

>  <Cat> (2,292)
S6592

>  <Name> (2,292)
Diquafosol Tetrasodium

>  <Synonyms> (2,292)
INS-365

>  <Target> (2,292)
P2 Receptor

>  <Form> (2,292)
Tetrasodium

>  <CAS> (2,292)
211427-08-6

>  <URL> (2,292)
http://www.selleck.cn/products/diquafosol-tetrasodium.html

$$$$

csChFnd80/07282111202D

 18 20  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
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 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  3  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 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
    8.4871    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
    1.2124    0.7000    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 12  1  0  0  0  0
 14  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16 10  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,293)
6712

>  <Formula> (2,293)
C15H14O3

>  <MolWeight> (2,293)
242.26986

>  <Cat> (2,293)
S6601

>  <Name> (2,293)
(¡À)-Equol

>  <Synonyms> (2,293)
N/A

>  <Target> (2,293)
Estrogen/progestogen

>  <Form> (2,293)
free base

>  <CAS> (2,293)
94105-90-5

>  <URL> (2,293)
http://www.selleck.cn/products/equol.html

$$$$

csChFnd80/07282111202D

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.4813    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6959    4.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9089    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9089    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    4.8954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    6.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5721    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    5.5942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    2.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3325    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9718    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7573    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5425    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5425    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9718    0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    6.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    7.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    9.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    6.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3303    4.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    3.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    3.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    4.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    5.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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 15  1  0  0  0  0
  4 11  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 19  1  0  0  0  0
 23 24  1  0  0  0  0
  3 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 31 32  1  0  0  0  0
 28 31  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,294)
6716

>  <Formula> (2,294)
C25H35NO5S

>  <MolWeight> (2,294)
461.6141

>  <Cat> (2,294)
S6610

>  <Name> (2,294)
GSK2981278

>  <Synonyms> (2,294)
N/A

>  <Target> (2,294)
Others

>  <Form> (2,294)
free base

>  <CAS> (2,294)
1474110-21-8

>  <URL> (2,294)
http://www.selleck.cn/products/gsk2981278.html

$$$$

csChFnd80/07282111202D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177    2.2952    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1177    2.2952    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,295)
6718

>  <Formula> (2,295)
C5H11Cl2N3

>  <MolWeight> (2,295)
184.06694

>  <Cat> (2,295)
S6612

>  <Name> (2,295)
2-(3-Pyrazolyl)ethanamine Dihydrochloride

>  <Synonyms> (2,295)
Ametazole Dihydrochloride, 2-(3-Pyrazolyl)ethanamine Dihydrochloride

>  <Target> (2,295)
Histamine Receptor

>  <Form> (2,295)
Dihydrochloride

>  <CAS> (2,295)
138-92-1

>  <URL> (2,295)
http://www.selleck.cn/products/betazole-dihydrochloride.html

$$$$

csChFnd80/07282111202D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.6406    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9787    7.6774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5542    7.7215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1592    5.5666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0694    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9468    6.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    6.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7919    8.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7919    9.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5 23  2  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 25  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,296)
6720

>  <Formula> (2,296)
C17H26N4O3S2

>  <MolWeight> (2,296)
398.54334

>  <Cat> (2,296)
S6614

>  <Name> (2,296)
Fursultiamine

>  <Synonyms> (2,296)
Thiamine tetrahydrofurfuryl disulfide

>  <Target> (2,296)
Vitamin

>  <Form> (2,296)
free base

>  <CAS> (2,296)
804-30-8

>  <URL> (2,296)
http://www.selleck.cn/products/fursultiamine.html

$$$$

csChFnd80/07282111202D

 28 30  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
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8497    4.2000    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
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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  2  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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    8.4000    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    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 25 27  1  0  0  0  0
 19 28  1  6  0  0  0
M  END
>  <Mol_ID> (2,297)
6729

>  <Formula> (2,297)
C20H17ClFN3O3

>  <MolWeight> (2,297)
401.8186832

>  <Cat> (2,297)
S8842

>  <Name> (2,297)
BAY-218

>  <Synonyms> (2,297)
N/A

>  <Target> (2,297)
AhR

>  <Form> (2,297)
free base

>  <CAS> (2,297)
2162982-11-6

>  <URL> (2,297)
http://www.selleck.cn/products/bay-218.html

$$$$

csChFnd80/07282111202D

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C36H48N4O10S

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S8871

>  <Name> (2,298)
Omadacycline tosylate

>  <Synonyms> (2,298)
N/A

>  <Target> (2,298)
Anti-infection

>  <Form> (2,298)
tosylate

>  <CAS> (2,298)
1075240-43-5

>  <URL> (2,298)
http://www.selleck.cn/products/omadacycline-tosylate.html

$$$$

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>  <Formula> (2,299)
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>  <Cat> (2,299)
S8872

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>  <Synonyms> (2,299)
N/A

>  <Target> (2,299)
Serine/threonin kina

>  <Form> (2,299)
free base

>  <CAS> (2,299)
2361659-62-1

>  <URL> (2,299)
http://www.selleck.cn/products/gsk8612.html

$$$$

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6736

>  <Formula> (2,300)
C29H28F4N4O4

>  <MolWeight> (2,300)
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>  <Cat> (2,300)
S8873

>  <Name> (2,300)
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>  <Synonyms> (2,300)
N/A

>  <Target> (2,300)
Anti-infection

>  <Form> (2,300)
free base

>  <CAS> (2,300)
917389-32-3

>  <URL> (2,300)
http://www.selleck.cn/products/letermovir.html

$$$$

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M  END
>  <Mol_ID> (2,301)
6738

>  <Formula> (2,301)
C22H25NO3

>  <MolWeight> (2,301)
351.4388

>  <Cat> (2,301)
S2933

>  <Name> (2,301)
AM580

>  <Synonyms> (2,301)
N/A

>  <Target> (2,301)
Retinoid Receptor

>  <Form> (2,301)
Free Base

>  <CAS> (2,301)
102121-60-8

>  <URL> (2,301)
http://www.selleck.cn/products/am580.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,302)
6740

>  <Formula> (2,302)
C42H69NO15

>  <MolWeight> (2,302)
827.99496

>  <Cat> (2,302)
S4421

>  <Name> (2,302)
Josamycin

>  <Synonyms> (2,302)
EN-141, Kitasamycin A3, Leucomycin A3, Turimycin A5

>  <Target> (2,302)
Anti-infection

>  <Form> (2,302)
Free Base

>  <CAS> (2,302)
16846-24-5

>  <URL> (2,302)
http://www.selleck.cn/products/josamycin.html

$$$$

csChFnd80/07282111202D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,303)
6745

>  <Formula> (2,303)
C14H11ClN2O4

>  <MolWeight> (2,303)
306.70114

>  <Cat> (2,303)
S6490

>  <Name> (2,303)
Vadadustat

>  <Synonyms> (2,303)
AKB-6548, B-506, PG-1016548

>  <Target> (2,303)
HIF

>  <Form> (2,303)
Free Base

>  <CAS> (2,303)
1000025-07-9

>  <URL> (2,303)
http://www.selleck.cn/products/vadadustat.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,304)
6752

>  <Formula> (2,304)
C16H14BrN3O2

>  <MolWeight> (2,304)
360.20526

>  <Cat> (2,304)
S6546

>  <Name> (2,304)
PD153035

>  <Synonyms> (2,304)
N/A

>  <Target> (2,304)
EGFR

>  <Form> (2,304)
Free Base

>  <CAS> (2,304)
153436-54-5

>  <URL> (2,304)
http://www.selleck.cn/products/pd153035.html

$$$$

csChFnd80/07282111202D

 19 18  0  0  0  0  0  0  0  0999 V2000
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1675-66-7

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csChFnd80/07282111202D

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945128-26-7

>  <URL> (2,306)
http://www.selleck.cn/products/cym5541.html

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csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
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6756

>  <Formula> (2,307)
C14H9Cl3

>  <MolWeight> (2,307)
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PDM2

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N/A

>  <Target> (2,307)
AhR

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Free Base

>  <CAS> (2,307)
688348-25-6

>  <URL> (2,307)
http://www.selleck.cn/products/pdm2.html

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csChFnd80/07282111202D

 16 17  0  0  0  0  0  0  0  0999 V2000
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S6563

>  <Name> (2,308)
DMNQ

>  <Synonyms> (2,308)
N/A

>  <Target> (2,308)
Others

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Free Base

>  <CAS> (2,308)
6956-96-3

>  <URL> (2,308)
http://www.selleck.cn/products/dmnq.html

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csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
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6761

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331.23024

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S6579

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RCGD423

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N/A

>  <Target> (2,309)
P-gp

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Free Base

>  <CAS> (2,309)
108237-91-8

>  <URL> (2,309)
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6763

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C21H21N3O3

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>  <Name> (2,310)
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>  <Synonyms> (2,310)
N/A

>  <Target> (2,310)
Anti-infection

>  <Form> (2,310)
Free Base

>  <CAS> (2,310)
245765-41-7

>  <URL> (2,310)
http://www.selleck.cn/products/ozenoxacin.html

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csChFnd80/07282111202D

 38 40  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1 36  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  2 35  1  6  0  0  0
  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  5 37  1  1  0  0  0
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  8 11  1  0  0  0  0
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 13 20  2  0  0  0  0
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 18 22  1  0  0  0  0
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 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,311)
6766

>  <Formula> (2,311)
C26H33NaO8

>  <MolWeight> (2,311)
496.52519

>  <Cat> (2,311)
S6593

>  <Name> (2,311)
Methylprednisolone sodium succinate

>  <Synonyms> (2,311)
U-9088, 6¦Á-Methylprednisolone 21-hemisuccinate Sodium

>  <Target> (2,311)
Immunology & Inflamm

>  <Form> (2,311)
Sodium succinate

>  <CAS> (2,311)
2375/3/3

>  <URL> (2,311)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

csChFnd80/07282111202D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.5904    6.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  2  0  0  0  0
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 10  2  1  0  0  0  0
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 14  5  1  0  0  0  0
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 16  6  2  0  0  0  0
 19  7  1  0  0  0  0
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 21  9  2  0  0  0  0
 17 10  1  0  0  0  0
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 24 11  1  0  0  0  0
 13 17  1  0  0  0  0
 22 13  1  0  0  0  0
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 18 27  1  0  0  0  0
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 28 19  2  0  0  0  0
 29 20  2  0  0  0  0
 21 25  1  0  0  0  0
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M  END
>  <Mol_ID> (2,312)
6769

>  <Formula> (2,312)
C20H21N5O4

>  <MolWeight> (2,312)
395.41184

>  <Cat> (2,312)
S6598

>  <Name> (2,312)
IRAK-1-4 Inhibitor I

>  <Synonyms> (2,312)
N/A

>  <Target> (2,312)
TLR

>  <Form> (2,312)
Free Base

>  <CAS> (2,312)
509093-47-4

>  <URL> (2,312)
http://www.selleck.cn/products/irak-1-4-inhibitor-i.html

$$$$

csChFnd80/07282111202D

 18 20  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
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 10 11  1  0  0  0  0
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 16 17  1  0  0  0  0
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 13 18  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,313)
6772

>  <Formula> (2,313)
C14H11NO2S

>  <MolWeight> (2,313)
257.30764

>  <Cat> (2,313)
S6607

>  <Name> (2,313)
YL-109

>  <Synonyms> (2,313)
N/A

>  <Target> (2,313)
Others

>  <Form> (2,313)
Free Base

>  <CAS> (2,313)
36341-25-0

>  <URL> (2,313)
http://www.selleck.cn/products/yl-109.html

$$$$

csChFnd80/07282111202D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 17 21  1  0  0  0  0
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M  END
>  <Mol_ID> (2,314)
6774

>  <Formula> (2,314)
C16H16N6

>  <MolWeight> (2,314)
292.33844

>  <Cat> (2,314)
S6617

>  <Name> (2,314)
MSX-122

>  <Synonyms> (2,314)
N/A

>  <Target> (2,314)
CXCR

>  <Form> (2,314)
Free Base

>  <CAS> (2,314)
897657-95-3

>  <URL> (2,314)
http://www.selleck.cn/products/msx-122.html

$$$$

csChFnd80/07282111202D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,315)
6775

>  <Formula> (2,315)
C22H21BrCl2N6O

>  <MolWeight> (2,315)
536.25174

>  <Cat> (2,315)
S6619

>  <Name> (2,315)
ABT 702 dihydrochloride

>  <Synonyms> (2,315)
N/A

>  <Target> (2,315)
Adenosine Receptor

>  <Form> (2,315)
Dihydrochloride

>  <CAS> (2,315)
1188890-28-9

>  <URL> (2,315)
http://www.selleck.cn/products/abt-702-dihydrochloride.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,316)
6776

>  <Formula> (2,316)
C19H21ClFN3O4S

>  <MolWeight> (2,316)
441.9041432

>  <Cat> (2,316)
S6620

>  <Name> (2,316)
Danirixin (GSK1325756)

>  <Synonyms> (2,316)
N/A

>  <Target> (2,316)
CXCR

>  <Form> (2,316)
Free Base

>  <CAS> (2,316)
954126-98-8

>  <URL> (2,316)
http://www.selleck.cn/products/danirixin.html

$$$$

csChFnd80/07282111202D

 42 47  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,317)
6779

>  <Formula> (2,317)
C29H34Cl2N6O3S2

>  <MolWeight> (2,317)
649.65466

>  <Cat> (2,317)
S6624

>  <Name> (2,317)
Avatrombopag

>  <Synonyms> (2,317)
N/A

>  <Target> (2,317)
Thrombin

>  <Form> (2,317)
Free Base

>  <CAS> (2,317)
570406-98-3

>  <URL> (2,317)
http://www.selleck.cn/products/avatrombopag.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,318)
6781

>  <Formula> (2,318)
C23H15F2NO2

>  <MolWeight> (2,318)
375.3675064

>  <Cat> (2,318)
S6626

>  <Name> (2,318)
Brequinar

>  <Synonyms> (2,318)
NSC 368390, DuP-785

>  <Target> (2,318)
Dehydrogenase

>  <Form> (2,318)
Free Base

>  <CAS> (2,318)
96187-53-0

>  <URL> (2,318)
http://www.selleck.cn/products/brequinar.html

$$$$

csChFnd80/07282111202D

 34 37  0  0  0  0  0  0  0  0999 V2000
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 13  9  1  0  0  0  0
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 17  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,329)
6812

>  <Formula> (2,329)
C10H14N5O4P

>  <MolWeight> (2,329)
299.223021

>  <Cat> (2,329)
S6729

>  <Name> (2,329)
Besifovir

>  <Synonyms> (2,329)
N/A

>  <Target> (2,329)
Anti-infection

>  <Form> (2,329)
Free Base

>  <CAS> (2,329)
441785-25-7

>  <URL> (2,329)
http://www.selleck.cn/products/besifovir.html

$$$$

csChFnd80/07282111202D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,330)
6813

>  <Formula> (2,330)
C22H25ClN6O

>  <MolWeight> (2,330)
424.9265

>  <Cat> (2,330)
S6730

>  <Name> (2,330)
CC-401 Hydrochloride

>  <Synonyms> (2,330)
N/A

>  <Target> (2,330)
JNK

>  <Form> (2,330)
Hydrochloride

>  <CAS> (2,330)
1438391-30-0

>  <URL> (2,330)
http://www.selleck.cn/products/cc-401-hydrochloride.html

$$$$

csChFnd80/07282111202D

 38 41  0  0  0  0  0  0  0  0999 V2000
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  1 33  1  0  0  0  0
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  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
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 18  9  1  6  0  0  0
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M  END
>  <Mol_ID> (2,331)
6817

>  <Formula> (2,331)
C27H27Cl2N5O3S

>  <MolWeight> (2,331)
572.50598

>  <Cat> (2,331)
S6735

>  <Name> (2,331)
JD-5037

>  <Synonyms> (2,331)
N/A

>  <Target> (2,331)
Cannabinoid Receptor

>  <Form> (2,331)
Free Base

>  <CAS> (2,331)
1392116-14-1

>  <URL> (2,331)
http://www.selleck.cn/products/id-5037.html

$$$$

csChFnd80/07282111202D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,332)
6818

>  <Formula> (2,332)
C15H16N2O5S

>  <MolWeight> (2,332)
336.36294

>  <Cat> (2,332)
S6736

>  <Name> (2,332)
1-Methoxy PMS

>  <Synonyms> (2,332)
N/A

>  <Target> (2,332)
Others

>  <Form> (2,332)
Free Base

>  <CAS> (2,332)
65162-13-2

>  <URL> (2,332)
http://www.selleck.cn/products/1-methoxy-pms.html

$$$$

csChFnd80/07282111202D

 24 26  0  0  0  0  0  0  0  0999 V2000
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JNK

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Free Base

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929007-72-7

>  <URL> (2,333)
http://www.selleck.cn/products/db07268.html

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C18H18F3NO4

>  <MolWeight> (2,334)
369.3350296

>  <Cat> (2,334)
S6742

>  <Name> (2,334)
Etofenamate

>  <Synonyms> (2,334)
N/A

>  <Target> (2,334)
Immunology & Inflamm

>  <Form> (2,334)
Free Base

>  <CAS> (2,334)
30544-47-9

>  <URL> (2,334)
http://www.selleck.cn/products/etofenamate.html

$$$$

csChFnd80/07282111202D

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6833

>  <Formula> (2,335)
C20H23N3O2

>  <MolWeight> (2,335)
337.41552

>  <Cat> (2,335)
S6754

>  <Name> (2,335)
S1RA

>  <Synonyms> (2,335)
E-52862

>  <Target> (2,335)
Others

>  <Form> (2,335)
Free Base

>  <CAS> (2,335)
878141-96-9

>  <URL> (2,335)
http://www.selleck.cn/products/s1ra.html

$$$$

csChFnd80/07282111202D

 20 19  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,336)
6837

>  <Formula> (2,336)
C10H23BN2O6S

>  <MolWeight> (2,336)
310.17542

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S8455

>  <Name> (2,336)
Talabostat (Val-boroPro, PT-100)

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BXCL701, L-valinyl-L-boroproline

>  <Target> (2,336)
DPP-4

>  <Form> (2,336)
Free Base

>  <CAS> (2,336)
150080-09-4

>  <URL> (2,336)
http://www.selleck.cn/products/talabostat.html

$$$$

csChFnd80/07282111202D

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6838

>  <Formula> (2,337)
C21H23N3O5

>  <MolWeight> (2,337)
397.42442

>  <Cat> (2,337)
S8506

>  <Name> (2,337)
SCH-527123

>  <Synonyms> (2,337)
N/A

>  <Target> (2,337)
CXCR

>  <Form> (2,337)
Free Base

>  <CAS> (2,337)
473727-83-2

>  <URL> (2,337)
http://www.selleck.cn/products/sch-527123.html

$$$$

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1315355-93-1

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M  END
>  <Mol_ID> (2,342)
6860

>  <Formula> (2,342)
C32H37NO8

>  <MolWeight> (2,342)
563.63808

>  <Cat> (2,342)
S9520

>  <Name> (2,342)
Lasofoxifene Tartrate

>  <Synonyms> (2,342)
N/A

>  <Target> (2,342)
Estrogen/progestogen

>  <Form> (2,342)
Free Base

>  <CAS> (2,342)
190791-29-8

>  <URL> (2,342)
http://www.selleck.cn/products/lasofoxifene-tartrate.html

$$$$

csChFnd80/07282111202D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,343)
6864

>  <Formula> (2,343)
C27H37Cl2N3O3

>  <MolWeight> (2,343)
522.50698

>  <Cat> (2,343)
S6719

>  <Name> (2,343)
E6446 (dihydrochloride)

>  <Synonyms> (2,343)
N/A

>  <Target> (2,343)
TLR

>  <Form> (2,343)
Dihydrochloride

>  <CAS> (2,343)
1345675-25-3

>  <URL> (2,343)
http://www.selleck.cn/products/e6446.html

$$$$

csChFnd80/07282111202D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,344)
6868

>  <Formula> (2,344)
C12H14N2O2

>  <MolWeight> (2,344)
218.25176

>  <Cat> (2,344)
S5828

>  <Name> (2,344)
L-Abrine

>  <Synonyms> (2,344)
N-Methyl-L-tryptophan

>  <Target> (2,344)
Others

>  <Form> (2,344)
Free Base

>  <CAS> (2,344)
526-31-8

>  <URL> (2,344)
http://www.selleck.cn/products/l-abrine.html

$$$$
S5650 Sodium Hyaluronate.cdx
csChFnd80/07282111202D

 30 29  0  0  0  0  0  0  0  0999 V2000
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 26 28  1  0  0  0  0
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A   30
n
M  END
>  <Mol_ID> (2,345)
6869

>  <Formula> (2,345)
C14H20NNaO11R

>  <MolWeight> (2,345)
401.29847

>  <Cat> (2,345)
S5650

>  <Name> (2,345)
Sodium Hyaluronate

>  <Target> (2,345)
Others

>  <Form> (2,345)
free base

>  <CAS> (2,345)
9067-32-7

>  <URL> (2,345)
http://selleckchem.com/products/.html

$$$$

csChFnd80/07282111202D

 34 36  0  0  0  0  0  0  0  0999 V2000
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N/A

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Prostaglandin Receptor

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Free Base

>  <CAS> (2,346)
1369489-71-3

>  <URL> (2,346)
http://www.selleck.cn/products/e7046.html

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C17H17N3O

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H-151

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N/A

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STING

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Free Base

>  <CAS> (2,347)
941987-60-6

>  <URL> (2,347)
http://www.selleck.cn/products/h-151.html

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360.39248

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S6656

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VAS2870

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N/A

>  <Target> (2,348)
NADPH-oxidase

>  <Form> (2,348)
Free Base

>  <CAS> (2,348)
722456-31-7

>  <URL> (2,348)
http://www.selleck.cn/products/vas2870.html

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>  <Cat> (2,349)
S6667

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>  <Synonyms> (2,349)
N/A

>  <Target> (2,349)
STING

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Free Base

>  <CAS> (2,349)
329198-87-0

>  <URL> (2,349)
http://www.selleck.cn/products/c-178.html

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321661-62-5

>  <URL> (2,350)
http://www.selleck.cn/products/cytosporone-b.html

$$$$

csChFnd80/07282111202D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,351)
6902

>  <Formula> (2,351)
C20H14ClN3O

>  <MolWeight> (2,351)
347.79766

>  <Cat> (2,351)
S6680

>  <Name> (2,351)
L-779450

>  <Synonyms> (2,351)
L-779,450

>  <Target> (2,351)
Raf

>  <Form> (2,351)
Free Base

>  <CAS> (2,351)
303727-31-3

>  <URL> (2,351)
http://www.selleck.cn/products/l-779450.html

$$$$

csChFnd80/07282111202D

 33 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,352)
6905

>  <Formula> (2,352)
C23H24N4O6

>  <MolWeight> (2,352)
452.45986

>  <Cat> (2,352)
S6689

>  <Name> (2,352)
Merimepodib

>  <Synonyms> (2,352)
Merimempodib; MMPD; VI-21,497; VX-497

>  <Target> (2,352)
Dehydrogenase

>  <Form> (2,352)
Free Base

>  <CAS> (2,352)
198821-22-6

>  <URL> (2,352)
http://www.selleck.cn/products/merimepodib.html

$$$$

csChFnd80/07282111202D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,353)
6909

>  <Formula> (2,353)
C28H38N4O3

>  <MolWeight> (2,353)
478.62632

>  <Cat> (2,353)
S8812

>  <Name> (2,353)
CM272(CM-272)

>  <Synonyms> (2,353)
N/A

>  <Target> (2,353)
DNA Methyltransferase

>  <Form> (2,353)
Free Base

>  <CAS> (2,353)
1846570-31-7

>  <URL> (2,353)
http://www.selleck.cn/products/cm272-cm-272.html

$$$$

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M  END
>  <Mol_ID> (2,354)
6911

>  <Formula> (2,354)
C28H31N3O8S

>  <MolWeight> (2,354)
569.62604

>  <Cat> (2,354)
S8893

>  <Name> (2,354)
ND-630

>  <Synonyms> (2,354)
NDI-010976,ND-630

>  <Target> (2,354)
Acetyl-CoA carboxylase

>  <Form> (2,354)
Free Base

>  <CAS> (2,354)
1434635-54-7

>  <URL> (2,354)
http://www.selleck.cn/products/nd-630.html

$$$$

csChFnd80/07282111202D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,355)
6915

>  <Formula> (2,355)
C21H23N4O7PS2

>  <MolWeight> (2,355)
538.533681

>  <Cat> (2,355)
S8927

>  <Name> (2,355)
GSK2983559 (compound 3)

>  <Synonyms> (2,355)
RIP2 kinase inhibitor 1,RIPK2-IN-1

>  <Target> (2,355)
RIP

>  <Form> (2,355)
Free Base

>  <CAS> (2,355)
1579965-12-0

>  <URL> (2,355)
http://www.selleck.cn/products/gsk2983559-compound-3.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,356)
6919

>  <Formula> (2,356)
C42H66O14

>  <MolWeight> (2,356)
794.96504

>  <Cat> (2,356)
S9116

>  <Name> (2,356)
Chikusetsusaponin Iva

>  <Synonyms> (2,356)
Calenduloside F

>  <Target> (2,356)
Immunology & Inflammation related

>  <Form> (2,356)
Free Base

>  <CAS> (2,356)
51415-02-2

>  <URL> (2,356)
http://www.selleck.cn/products/chikusetsusaponin-iva.html

$$$$

csChFnd80/07282111202D

 59 64  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,357)
6920

>  <Formula> (2,357)
C42H72O13

>  <MolWeight> (2,357)
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>  <Cat> (2,357)
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>  <Name> (2,357)
(20S)Ginsenoside Rg2

>  <Synonyms> (2,357)
N/A

>  <Target> (2,357)
Others

>  <Form> (2,357)
Free Base

>  <CAS> (2,357)
52286-74-5

>  <URL> (2,357)
http://www.selleck.cn/products/20s-ginsenoside-rg2.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,358)
6921

>  <Formula> (2,358)
C48H28O30

>  <MolWeight> (2,358)
1084.71792

>  <Cat> (2,358)
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>  <Name> (2,358)
Punicalagin

>  <Synonyms> (2,358)
N/A

>  <Target> (2,358)
Immunology & Inflammation related

>  <Form> (2,358)
Free Base

>  <CAS> (2,358)
65995-63-3

>  <URL> (2,358)
http://www.selleck.cn/products/punicalagin.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,359)
6922

>  <Formula> (2,359)
C45H73NO16

>  <MolWeight> (2,359)
884.05822

>  <Cat> (2,359)
S9144

>  <Name> (2,359)
Solasonine

>  <Synonyms> (2,359)
N/A

>  <Target> (2,359)
Immunology & Inflammation related

>  <Form> (2,359)
Free Base

>  <CAS> (2,359)
19121-58-5

>  <URL> (2,359)
http://www.selleck.cn/products/solasonine.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,360)
6923

>  <Formula> (2,360)
C45H73NO15

>  <MolWeight> (2,360)
868.05882

>  <Cat> (2,360)
S9145

>  <Name> (2,360)
Solamargine

>  <Synonyms> (2,360)
N/A

>  <Target> (2,360)
P-gp

>  <Form> (2,360)
Free Base

>  <CAS> (2,360)
20311-51-7

>  <URL> (2,360)
http://www.selleck.cn/products/solamargine.html

$$$$

csChFnd80/07282111202D

 42 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,361)
6925

>  <Formula> (2,361)
C28H34O14

>  <MolWeight> (2,361)
594.56116

>  <Cat> (2,361)
S9235

>  <Name> (2,361)
Didymin

>  <Synonyms> (2,361)
Neoponcirin, Isosakuranetin-7-O-rutinoside

>  <Target> (2,361)
p53

>  <Form> (2,361)
Free Base

>  <CAS> (2,361)
14259-47-3

>  <URL> (2,361)
http://www.selleck.cn/products/didymin.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,362)
6926

>  <Formula> (2,362)
C28H32O14

>  <MolWeight> (2,362)
592.54528

>  <Cat> (2,362)
S9290

>  <Name> (2,362)
Linarin

>  <Synonyms> (2,362)
Acaciin, Buddleoside, Acacetin-7-O-rutinoside

>  <Target> (2,362)
Immunology & Inflammation related

>  <Form> (2,362)
Free Base

>  <CAS> (2,362)
480-36-4

>  <URL> (2,362)
http://www.selleck.cn/products/linarin.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,363)
6927

>  <Formula> (2,363)
C30H38O11

>  <MolWeight> (2,363)
574.61612

>  <Cat> (2,363)
S9305

>  <Name> (2,363)
Toosendanin

>  <Synonyms> (2,363)
N/A

>  <Target> (2,363)
Others

>  <Form> (2,363)
Free Base

>  <CAS> (2,363)
58812-37-6

>  <URL> (2,363)
http://www.selleck.cn/products/toosendanin.html

$$$$

csChFnd80/07282111202D

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Src

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Free Base

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882663-88-9

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PDK

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31842-01-0

>  <URL> (2,366)
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84088-42-6

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26130-02-9

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M  END
>  <Mol_ID> (2,369)
6946

>  <Formula> (2,369)
C13H18N2O2

>  <MolWeight> (2,369)
234.29422

>  <Cat> (2,369)
S2465

>  <Name> (2,369)
CPI-1189

>  <Synonyms> (2,369)
REN 1654,REN 1189

>  <Target> (2,369)
TNF-alpha

>  <Form> (2,369)
Free Base

>  <CAS> (2,369)
183619-38-7

>  <URL> (2,369)
http://www.selleck.cn/products/cpi-1189.html

$$$$

csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,370)
6949

>  <Formula> (2,370)
C12H13N3O3S

>  <MolWeight> (2,370)
279.31492

>  <Cat> (2,370)
S2600

>  <Name> (2,370)
Fexinidazole

>  <Synonyms> (2,370)
HOE-239, Fexinidazole Winthrop

>  <Target> (2,370)
DNA/RNA Synthesis

>  <Form> (2,370)
Free Base

>  <CAS> (2,370)
59729-37-2

>  <URL> (2,370)
http://www.selleck.cn/products/fexinidazole.html

$$$$

csChFnd80/07282111202D

 13 14  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,371)
6950

>  <Formula> (2,371)
C10H7IN2

>  <MolWeight> (2,371)
282.08045

>  <Cat> (2,371)
S2643

>  <Name> (2,371)
4-IPP

>  <Synonyms> (2,371)
4-Iodo-6-phenylpyrimidine

>  <Target> (2,371)
Immunology & Inflammation related

>  <Form> (2,371)
Free Base

>  <CAS> (2,371)
41270-96-6

>  <URL> (2,371)
http://www.selleck.cn/products/4-ipp.html

$$$$

csChFnd80/07282111202D

 24 26  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> (2,372)
6953

>  <Formula> (2,372)
C15H16N6O3

>  <MolWeight> (2,372)
328.32594

>  <Cat> (2,372)
S6684

>  <Name> (2,372)
IOX4

>  <Synonyms> (2,372)
N/A

>  <Target> (2,372)
HIF

>  <Form> (2,372)
Free Base

>  <CAS> (2,372)
1154097-71-8

>  <URL> (2,372)
http://www.selleck.cn/products/iox4.html

$$$$

csChFnd80/07282111202D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,373)
6954

>  <Formula> (2,373)
C19H18BrIN4O2

>  <MolWeight> (2,373)
541.18029

>  <Cat> (2,373)
S8913

>  <Name> (2,373)
TH5487

>  <Synonyms> (2,373)
N/A

>  <Target> (2,373)
Others

>  <Form> (2,373)
Free Base

>  <CAS> (2,373)
2304947-71-3

>  <URL> (2,373)
http://www.selleck.cn/products/th5487.html

$$$$

csChFnd80/07282111202D

 26 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,374)
6955

>  <Formula> (2,374)
C18H16Cl2N4O2

>  <MolWeight> (2,374)
391.25124

>  <Cat> (2,374)
S8944

>  <Name> (2,374)
G150

>  <Synonyms> (2,374)
N/A

>  <Target> (2,374)
Others

>  <Form> (2,374)
Free Base

>  <CAS> (2,374)
2369751-30-2

>  <URL> (2,374)
http://www.selleck.cn/products/g150.html

$$$$

csChFnd80/07282111202D

 21 24  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
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 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
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  3 14  1  0  0  0  0
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M  END
>  <Mol_ID> (2,375)
6957

>  <Formula> (2,375)
C12H15N3O6

>  <MolWeight> (2,375)
297.264

>  <Cat> (2,375)
S2427

>  <Name> (2,375)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (2,375)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (2,375)
p53

>  <Form> (2,375)
Free Base

>  <CAS> (2,375)
2451-62-9

>  <URL> (2,375)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/07282111202D

 14 13  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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    0.0000    1.4000    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
    6.0622    2.1000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    5.3622    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
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  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
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  7 10  1  0  0  0  0
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  2 13  1  0  0  0  0
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M  END
>  <Mol_ID> (2,376)
6958

>  <Formula> (2,376)
C8H18N2O3S

>  <MolWeight> (2,376)
222.30512

>  <Cat> (2,376)
S2433

>  <Name> (2,376)
DL-Buthionine-Sulfoximine

>  <Synonyms> (2,376)
BSO, DL-Buthionine-(S,R)-sulfoximine

>  <Target> (2,376)
Others

>  <Form> (2,376)
Free Base

>  <CAS> (2,376)
5072-26-4

>  <URL> (2,376)
http://www.selleckchem.com/products/dl-buthionine-sulfoximine.html

$$$$

csChFnd80/07282111202D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0
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 13 18  2  0  0  0  0
 12 13  1  0  0  0  0
 16 19  1  0  0  0  0
 14 20  1  0  0  0  0
  7 12  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  9 21  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,377)
6963

>  <Formula> (2,377)
C15H13F2NO4S

>  <MolWeight> (2,377)
341.3298264

>  <Cat> (2,377)
S2595

>  <Name> (2,377)
FK-3311

>  <Synonyms> (2,377)
COX-2 Inhibitor V

>  <Target> (2,377)
COX

>  <Form> (2,377)
Free Base

>  <CAS> (2,377)
116686-15-8

>  <URL> (2,377)
http://www.selleckchem.com/products/fk-3311.html

$$$$

csChFnd80/07282111202D

 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
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    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
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  5  6  2  0  0  0  0
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  4  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12 14  1  0  0  0  0
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 16 18  1  0  0  0  0
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M  END
>  <Mol_ID> (2,378)
6965

>  <Formula> (2,378)
C16H19Cl2N3O4S

>  <MolWeight> (2,378)
420.31076

>  <Cat> (2,378)
S8900

>  <Name> (2,378)
SR18662 

>  <Synonyms> (2,378)
N/A

>  <Target> (2,378)
KLF

>  <Form> (2,378)
Free Base

>  <CAS> (2,378)
no cas

>  <URL> (2,378)
http://www.selleckchem.com/products/sr18662.html

$$$$

csChFnd80/07282111202D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,379)
6966

>  <Formula> (2,379)
C16H14Cl2N8O

>  <MolWeight> (2,379)
405.24136

>  <Cat> (2,379)
S8903

>  <Name> (2,379)
AS2863619

>  <Synonyms> (2,379)
N/A

>  <Target> (2,379)
CDK

>  <Form> (2,379)
Free Base

>  <CAS> (2,379)
2241300-51-4

>  <URL> (2,379)
http://www.selleckchem.com/products/as2863619.html

$$$$

csChFnd80/07282111202D

 32 34  0  0  0  0  0  0  0  0999 V2000
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CXCR

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1648843-04-2

>  <URL> (2,380)
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N/A

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Anti-infection

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>  <CAS> (2,381)
2349386-89-4

>  <URL> (2,381)
http://www.selleckchem.com/products/eidd-2801.html

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N/A

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AhR

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Free Base

>  <CAS> (2,382)
2242464-44-2

>  <URL> (2,382)
http://www.selleckchem.com/products/bay-2416964.html

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p38 MAPK

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152121-53-4

>  <URL> (2,383)
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170569-88-7

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188817-13-2

>  <URL> (2,385)
http://www.selleckchem.com/products/sc-560.html

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838810-96-1

>  <URL> (2,386)
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Pim

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Free Base

>  <CAS> (2,387)
1361951-15-6

>  <URL> (2,387)
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285986-31-4

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151358-48-4

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1888305-96-1

>  <URL> (2,391)
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1164462-05-8

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M  END
>  <Mol_ID> (2,394)
7012

>  <Formula> (2,394)
C20H13F2N3

>  <MolWeight> (2,394)
333.3341264

>  <Cat> (2,394)
S6807

>  <Name> (2,394)
TA-02

>  <Synonyms> (2,394)
N/A

>  <Target> (2,394)
p38 MAPK

>  <Form> (2,394)
Free Base

>  <CAS> (2,394)
1784751-19-4

>  <URL> (2,394)
http://www.selleckchem.com/products/ta-02.html

$$$$

csChFnd80/07282111202D

 20 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,395)
7020

>  <Formula> (2,395)
C16H22Cl2N2

>  <MolWeight> (2,395)
313.26528

>  <Cat> (2,395)
S6822

>  <Name> (2,395)
TMB dihydrochloride

>  <Synonyms> (2,395)
3,3',5,5'-Tetramethylbenzidine dihydrochloride hydrate, TMB-d, BM blue dihydrochloride, Sure Blue TMB

>  <Target> (2,395)
Dyes

>  <Form> (2,395)
Dihydrochloride

>  <CAS> (2,395)
64285-73-0

>  <URL> (2,395)
http://www.selleckchem.com/products/tmb-dihydrochloride.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,396)
7031

>  <Formula> (2,396)
C21H16ClFN2O3S

>  <MolWeight> (2,396)
430.8797432

>  <Cat> (2,396)
S8954

>  <Name> (2,396)
STING agonist-1 (G10)

>  <Synonyms> (2,396)
N/A

>  <Target> (2,396)
STING

>  <Form> (2,396)
Free Base

>  <CAS> (2,396)
702662-50-8

>  <URL> (2,396)
http://www.selleckchem.com/products/sting-agonist-1-g10.html

$$$$

csChFnd80/07282111202D

 25 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,397)
7039

>  <Formula> (2,397)
C18H18N2O5

>  <MolWeight> (2,397)
342.34592

>  <Cat> (2,397)
S0129

>  <Name> (2,397)
SB-297006

>  <Synonyms> (2,397)
N/A

>  <Target> (2,397)
CCR

>  <Form> (2,397)
Free Base

>  <CAS> (2,397)
58816-69-6

>  <URL> (2,397)
http://www.selleckchem.com/products/sb297006.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,398)
7041

>  <Formula> (2,398)
C15H9Cl2F3

>  <MolWeight> (2,398)
317.1331696

>  <Cat> (2,398)
S0154

>  <Name> (2,398)
CAY10465

>  <Synonyms> (2,398)
N/A

>  <Target> (2,398)
AhR

>  <Form> (2,398)
Free Base

>  <CAS> (2,398)
688348-33-6

>  <URL> (2,398)
http://www.selleckchem.com/products/cay10465.html

$$$$

csChFnd80/07282111202D

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  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
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  3 20  1  0  0  0  0
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  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
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 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 21 22  2  0  0  0  0
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 23 26  2  0  0  0  0
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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,399)
7044

>  <Formula> (2,399)
C17H21ClN4O3S2

>  <MolWeight> (2,399)
428.95664

>  <Cat> (2,399)
S0209

>  <Name> (2,399)
BVT2733

>  <Synonyms> (2,399)
N/A

>  <Target> (2,399)
Dehydrogenase

>  <Form> (2,399)
Free Base

>  <CAS> (2,399)
376640-41-4

>  <URL> (2,399)
http://www.selleckchem.com/products/bvt-2733.html

$$$$

csChFnd80/07282111202D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8499    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
  1 11  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
  3 19  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,400)
7048

>  <Formula> (2,400)
C18H13ClF3N3O2

>  <MolWeight> (2,400)
395.7629296

>  <Cat> (2,400)
S0285

>  <Name> (2,400)
Bay?41-4109?racemate

>  <Synonyms> (2,400)
BAY41-4109  Racemic

>  <Target> (2,400)
Anti-infection

>  <Form> (2,400)
Free Base

>  <CAS> (2,400)
298708-79-9

>  <URL> (2,400)
http://www.selleckchem.com/products/bay41-4109-racemic.html

$$$$

csChFnd80/07282111202D

 27 29  0  0  0  0  0  0  0  0999 V2000
   14.8233    6.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4539    5.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5865    3.9140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5233    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9156    4.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7693    3.4157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3080    4.6617    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0620    6.2004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8827    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0329    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6081    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.4834    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  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5  6  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
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 19 24  1  0  0  0  0
 13 16  1  0  0  0  0
 14 26  1  0  0  0  0
 12 27  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,401)
7056

>  <Formula> (2,401)
C18H18F3N3O3

>  <MolWeight> (2,401)
381.3490296

>  <Cat> (2,401)
S0436

>  <Name> (2,401)
Pleconaril

>  <Synonyms> (2,401)
APO-P001, Picovir, VP 63843, WIN 63843

>  <Target> (2,401)
Anti-infection

>  <Form> (2,401)
Free Base

>  <CAS> (2,401)
153168-05-9

>  <URL> (2,401)
http://www.selleckchem.com/products/pleconaril.html

$$$$

csChFnd80/07282111202D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.6380    5.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9636    4.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9753    6.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924    5.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894    3.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    5.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,402)
7057

>  <Formula> (2,402)
C8H11N5O2

>  <MolWeight> (2,402)
209.20524

>  <Cat> (2,402)
S0443

>  <Name> (2,402)
Desciclovir

>  <Synonyms> (2,402)
DCV, 6-Deoxyacyclovir, BW A515U

>  <Target> (2,402)
Anti-infection

>  <Form> (2,402)
Free Base

>  <CAS> (2,402)
84408-37-7

>  <URL> (2,402)
http://www.selleckchem.com/products/desciclovir.html

$$$$

csChFnd80/07282111202D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    2.8588    4.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893    6.3353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2471    4.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    5.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400    7.2157    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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 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (2,403)
7060

>  <Formula> (2,403)
C22H17FN4O2

>  <MolWeight> (2,403)
388.3943832

>  <Cat> (2,403)
S0470

>  <Name> (2,403)
RSV604

>  <Synonyms> (2,403)
A-60444

>  <Target> (2,403)
Anti-infection

>  <Form> (2,403)
Free Base

>  <CAS> (2,403)
676128-63-5

>  <URL> (2,403)
http://www.selleckchem.com/products/rsv604.html

$$$$

csChFnd80/07282111202D

 45 50  0  0  0  0  0  0  0  0999 V2000
    7.5554    9.8986    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1195   11.7190    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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Galectin

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>  <CAS> (2,404)
1450824-22-2

>  <URL> (2,404)
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>  <Target> (2,405)
Glutathione Peroxida

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Free Base

>  <CAS> (2,405)
1360705-96-9

>  <URL> (2,405)
http://www.selleckchem.com/products/ml210.html

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COX

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156897-06-2

>  <URL> (2,406)
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>  <Formula> (2,407)
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>  <Synonyms> (2,407)
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>  <Target> (2,407)
COX

>  <Form> (2,407)
Free Base

>  <CAS> (2,407)
1226895-20-0

>  <URL> (2,407)
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M  END
>  <Mol_ID> (2,408)
7090

>  <Formula> (2,408)
C19H12Cl2N4O3

>  <MolWeight> (2,408)
415.22958

>  <Cat> (2,408)
S6841

>  <Name> (2,408)
RU.521 (RU320521)

>  <Synonyms> (2,408)
RU320521

>  <Target> (2,408)
Others

>  <Form> (2,408)
Free Base

>  <CAS> (2,408)
2262452-06-0

>  <URL> (2,408)
http://www.selleckchem.com/products/ru-521.html

$$$$

csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,409)
7093

>  <Formula> (2,409)
C10H13FN2O4

>  <MolWeight> (2,409)
244.2196232

>  <Cat> (2,409)
S6848

>  <Name> (2,409)
3'-Fluoro-3'-deoxythymidine (Alovudine)

>  <Synonyms> (2,409)
CL 184824, FddThd, FLT, MIV-310

>  <Target> (2,409)
Reverse Transcriptas

>  <Form> (2,409)
Free Base

>  <CAS> (2,409)
25526-93-6

>  <URL> (2,409)
http://www.selleckchem.com/products/3-fluoro-3-deoxythymidine.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,410)
7095

>  <Formula> (2,410)
C24H24N4O5S

>  <MolWeight> (2,410)
480.53616

>  <Cat> (2,410)
S7688

>  <Name> (2,410)
Ki20227

>  <Synonyms> (2,410)
KI-20227

>  <Target> (2,410)
CSF-1R

>  <Form> (2,410)
Free Base

>  <CAS> (2,410)
623142-96-1

>  <URL> (2,410)
http://www.selleckchem.com/products/ki20227.html

$$$$

csChFnd80/07282111202D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,411)
7098

>  <Formula> (2,411)
C24H34O4

>  <MolWeight> (2,411)
386.52436

>  <Cat> (2,411)
S7821

>  <Name> (2,411)
Bufalin

>  <Synonyms> (2,411)
BF

>  <Target> (2,411)
ATPase

>  <Form> (2,411)
Free Base

>  <CAS> (2,411)
465-21-4

>  <URL> (2,411)
http://www.selleckchem.com/products/bufalin.html

$$$$

csChFnd80/07282111202D

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M  END
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7110

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>  <MolWeight> (2,412)
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>  <Name> (2,412)
Verdiperstat

>  <Target> (2,412)
Peroxidases

>  <Form> (2,412)
free base

>  <CAS> (2,412)
890655-80-8

>  <URL> (2,412)
http://www.selleckchem.com/products/verdiperstat.html

$$$$

csChFnd80/07282111202D

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7111

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C23H22N4O

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370.44698

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S0020

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RK 24466

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Src

>  <Form> (2,413)
free base

>  <CAS> (2,413)
213743-31-8

>  <URL> (2,413)
http://www.selleckchem.com/products/rk-24466.html

$$$$

csChFnd80/07282111202D

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7116

>  <Formula> (2,414)
C12H20N4O6S

>  <MolWeight> (2,414)
348.3754

>  <Cat> (2,414)
S0074

>  <Name> (2,414)
Relebactam

>  <Target> (2,414)
¦Â-lactamase

>  <Form> (2,414)
free base

>  <CAS> (2,414)
1174018-99-5

>  <URL> (2,414)
http://www.selleckchem.com/products/relebactam.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,415)
7117

>  <Formula> (2,415)
C16H10ClF3N2O

>  <MolWeight> (2,415)
338.7116096

>  <Cat> (2,415)
S0076

>  <Name> (2,415)
ABX464

>  <Target> (2,415)
Anti-infection

>  <Form> (2,415)
free base

>  <CAS> (2,415)
1258453-75-6

>  <URL> (2,415)
http://www.selleckchem.com/products/abx464.html

$$$$

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>  <Mol_ID> (2,416)
7118

>  <Formula> (2,416)
C25H40N8O2

>  <MolWeight> (2,416)
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>  <Cat> (2,416)
S0085

>  <Name> (2,416)
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>  <Target> (2,416)
CCR

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free base

>  <CAS> (2,416)
1286279-29-5

>  <URL> (2,416)
http://www.selleckchem.com/products/bms813160.html

$$$$

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M  END
>  <Mol_ID> (2,417)
7120

>  <Formula> (2,417)
C16H10ClF6NO2

>  <MolWeight> (2,417)
397.6995192

>  <Cat> (2,417)
S0094

>  <Name> (2,417)
SR 0987

>  <Target> (2,417)
ROR

>  <Form> (2,417)
free base

>  <CAS> (2,417)
303126-97-8

>  <URL> (2,417)
http://www.selleckchem.com/products/sr0987.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,418)
7123

>  <Formula> (2,418)
C14H20ClNO2

>  <MolWeight> (2,418)
269.7671

>  <Cat> (2,418)
S0116

>  <Name> (2,418)
Piperoxan hydrochloride

>  <Target> (2,418)
Adrenergic Receptor

>  <Form> (2,418)
hydrochloride

>  <CAS> (2,418)
135-87-5

>  <URL> (2,418)
http://www.selleckchem.com/products/piperoxan-hydrochloride.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,419)
7124

>  <Formula> (2,419)
C18H21NO4S

>  <MolWeight> (2,419)
347.42864

>  <Cat> (2,419)
S0125

>  <Name> (2,419)
CaCCinh-A01

>  <Target> (2,419)
Chloride Channel

>  <Form> (2,419)
free base

>  <CAS> (2,419)
407587-33-1

>  <URL> (2,419)
http://www.selleckchem.com/products/caccinh-a01.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,420)
7130

>  <Formula> (2,420)
C21H25N3O5S

>  <MolWeight> (2,420)
431.5053

>  <Cat> (2,420)
S0178

>  <Name> (2,420)
GLX351322

>  <Target> (2,420)
NADPH-oxidase

>  <Form> (2,420)
free base

>  <CAS> (2,420)
835598-94-2

>  <URL> (2,420)
http://www.selleckchem.com/products/glx351322.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,421)
7139

>  <Formula> (2,421)
C15H9Cl2NO

>  <MolWeight> (2,421)
290.14406

>  <Cat> (2,421)
S0228

>  <Name> (2,421)
SU 5201

>  <Target> (2,421)
Interleukins

>  <Form> (2,421)
free base

>  <CAS> (2,421)
114727-43-4

>  <URL> (2,421)
http://www.selleckchem.com/products/nsc-247030.html

$$$$

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M  END
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7140

>  <Formula> (2,422)
C21H19N3O3

>  <MolWeight> (2,422)
361.39386

>  <Cat> (2,422)
S0268

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DMX-5084

>  <Target> (2,422)
MAP4K

>  <Form> (2,422)
free base

>  <CAS> (2,422)
2306178-56-1

>  <URL> (2,422)
http://www.selleckchem.com/products/dmx-5084.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,423)
7148

>  <Formula> (2,423)
C19H23N3O

>  <MolWeight> (2,423)
309.40542

>  <Cat> (2,423)
S0305

>  <Name> (2,423)
RO1138452

>  <Target> (2,423)
Prostaglandin Recept

>  <Form> (2,423)
free base

>  <CAS> (2,423)
221529-58-4

>  <URL> (2,423)
http://www.selleckchem.com/products/ro1138452 -cay10441.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,424)
7149

>  <Formula> (2,424)
C24H21Cl2NO5

>  <MolWeight> (2,424)
474.33324

>  <Cat> (2,424)
S0314

>  <Name> (2,424)
TR-14035

>  <Target> (2,424)
Integrin

>  <Form> (2,424)
free base

>  <CAS> (2,424)
232271-19-1

>  <URL> (2,424)
http://www.selleckchem.com/products/tr-14035.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,425)
7150

>  <Formula> (2,425)
C23H33NaO5

>  <MolWeight> (2,425)
412.49489

>  <Cat> (2,425)
S0325

>  <Name> (2,425)
Treprostinil sodium

>  <Target> (2,425)
Prostaglandin Recept

>  <Form> (2,425)
sodium

>  <CAS> (2,425)
289480-64-4

>  <URL> (2,425)
http://www.selleckchem.com/products/treprostinil-sodium.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,426)
7154

>  <Formula> (2,426)
C28H31FN4O

>  <MolWeight> (2,426)
458.5703432

>  <Cat> (2,426)
S0398

>  <Name> (2,426)
Astemizole

>  <Target> (2,426)
Histamine Receptor

>  <Form> (2,426)
free base

>  <CAS> (2,426)
68844-77-9

>  <URL> (2,426)
http://www.selleckchem.com/products/astemizole.html

$$$$

csChFnd80/07282111202D

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 26 27  1  0  0  0  0
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M  END
>  <Mol_ID> (2,427)
7174

>  <Formula> (2,427)
C23H40N2O3

>  <MolWeight> (2,427)
392.5753

>  <Cat> (2,427)
S0752

>  <Name> (2,427)
AUDA

>  <Target> (2,427)
Epoxide Hydrolase

>  <Form> (2,427)
free base

>  <CAS> (2,427)
479413-70-2

>  <URL> (2,427)
http://www.selleckchem.com/products/auda.html

$$$$

csChFnd80/07282111202D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,428)
7176

>  <Formula> (2,428)
C17H17N3O

>  <MolWeight> (2,428)
279.33638

>  <Cat> (2,428)
S0777

>  <Name> (2,428)
APX-115 free base

>  <Target> (2,428)
NADPH-oxidase

>  <Form> (2,428)
free base

>  <CAS> (2,428)
1270084-92-8

>  <URL> (2,428)
http://www.selleckchem.com/products/apx-115-free-base.html

$$$$

csChFnd80/07282111202D

 41 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,429)
7177

>  <Formula> (2,429)
C25H34N6O8S2

>  <MolWeight> (2,429)
610.70286

>  <Cat> (2,429)
S0785

>  <Name> (2,429)
Apilimod mesylate

>  <Target> (2,429)
Interleukins

>  <Form> (2,429)
mesylate

>  <CAS> (2,429)
870087-36-8

>  <URL> (2,429)
http://www.selleckchem.com/products/apilimod-mesylate.html

$$$$

csChFnd80/07282111202D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,430)
7178

>  <Formula> (2,430)
C11H15ClN4O4

>  <MolWeight> (2,430)
302.7142

>  <Cat> (2,430)
S0787

>  <Name> (2,430)
3-Deazaadenosine hydrochloride

>  <Target> (2,430)
TNF-alpha

>  <Form> (2,430)
hydrochloride

>  <CAS> (2,430)
86583-19-9

>  <URL> (2,430)
http://www.selleckchem.com/products/3-deazaadenosine-hydrochloride.html

$$$$

csChFnd80/07282111202D

 35 37  0  0  0  0  0  0  0  0999 V2000
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 11 12  2  0  0  0  0
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 17 18  2  0  0  0  0
 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
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 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> (2,431)
7180

>  <Formula> (2,431)
C28H29NO6

>  <MolWeight> (2,431)
475.53296

>  <Cat> (2,431)
S0818

>  <Name> (2,431)
STAT3-IN-1

>  <Target> (2,431)
STAT

>  <Form> (2,431)
free base

>  <CAS> (2,431)
2059952-75-7

>  <URL> (2,431)
http://www.selleckchem.com/products/stat3-in-1.html

$$$$

csChFnd80/07282111202D

 26 28  0  0  0  0  0  0  0  0999 V2000
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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
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  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
  5 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  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
 16 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
M  END
>  <Mol_ID> (2,432)
7182

>  <Formula> (2,432)
C15H8F2LiN5O3

>  <MolWeight> (2,432)
351.1935264

>  <Cat> (2,432)
S0853

>  <Name> (2,432)
SR-717?lithium

>  <Target> (2,432)
STING

>  <Form> (2,432)
free base

>  <CAS> (2,432)
2375421-09-1

>  <URL> (2,432)
http://www.selleckchem.com/products/sr-717.html

$$$$

csChFnd80/07282111202D

 27 32  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  5  1  0  0  0  0
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 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 11 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,433)
7183

>  <Formula> (2,433)
C21H17NO5

>  <MolWeight> (2,433)
363.36338

>  <Cat> (2,433)
S0906

>  <Name> (2,433)
6-Methoxydihydrosanguinarine

>  <Target> (2,433)
Anti-infection

>  <Form> (2,433)
free base

>  <CAS> (2,433)
151890-26-5

>  <URL> (2,433)
http://www.selleckchem.com/products/6-methoxydihydrosanguinarine.html

$$$$

csChFnd80/07282111202D

 18 21  0  0  0  0  0  0  0  0999 V2000
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  5  8  1  0  0  0  0
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 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
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 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (2,434)
7184

>  <Formula> (2,434)
C13H15NO2

>  <MolWeight> (2,434)
217.2637

>  <Cat> (2,434)
S0917

>  <Name> (2,434)
Allosecurinin

>  <Target> (2,434)
Anti-infection

>  <Form> (2,434)
free base

>  <CAS> (2,434)
884-68-4

>  <URL> (2,434)
http://www.selleckchem.com/products/allosecurinin.html

$$$$

csChFnd80/07282111202D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  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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 10  6  1  0  0  0  0
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 14  2  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 18  1  6  0  0  0
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 18 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
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,435)
7185

>  <Formula> (2,435)
C21H22O7

>  <MolWeight> (2,435)
386.39518

>  <Cat> (2,435)
S0924

>  <Name> (2,435)
Pteryxin

>  <Target> (2,435)
Others

>  <Form> (2,435)
free base

>  <CAS> (2,435)
13161-75-6

>  <URL> (2,435)
http://www.selleckchem.com/products/pteryxin.html

$$$$

csChFnd80/07282111202D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    7.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   10.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1244    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4333   11.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   11.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4244    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    6.3147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.9147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7333    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7333    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5124    4.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9458    2.1049    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9458    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1582    2.8049    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
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,436)
7193

>  <Formula> (2,436)
C14H8N2O8S2

>  <MolWeight> (2,436)
396.35192

>  <Cat> (2,436)
S2764

>  <Name> (2,436)
DTNB

>  <Target> (2,436)
Anti-infection

>  <Form> (2,436)
free base

>  <CAS> (2,436)
69-78-3

>  <URL> (2,436)
http://www.selleckchem.com/products/dtnb.html

$$$$

csChFnd80/07282111202D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4250    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    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
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,437)
7194

>  <Formula> (2,437)
C3H8O3

>  <MolWeight> (2,437)
92.09382

>  <Cat> (2,437)
S2766

>  <Name> (2,437)
Glycerol

>  <Target> (2,437)
Others

>  <Form> (2,437)
free base

>  <CAS> (2,437)
56-81-5

>  <URL> (2,437)
http://www.selleckchem.com/products/glycerol.html

$$$$

csChFnd80/07282111202D

 12 12  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
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,438)
7196

>  <Formula> (2,438)
C10H14O

>  <MolWeight> (2,438)
150.21756

>  <Cat> (2,438)
S3205

>  <Name> (2,438)
Perillaldehyde

>  <Target> (2,438)
AhR

>  <Form> (2,438)
free base

>  <CAS> (2,438)
18031-40-8

>  <URL> (2,438)
http://www.selleckchem.com/products/perillaldehyde.html

$$$$

csChFnd80/07282111202D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.7927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0042    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
    4.8903    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    2.4207    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
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,439)
7198

>  <Formula> (2,439)
C9H10O3

>  <MolWeight> (2,439)
166.1739

>  <Cat> (2,439)
S3210

>  <Name> (2,439)
3'-Hydroxy-4'-methoxyacetophenone

>  <Target> (2,439)
Anti-infection

>  <Form> (2,439)
free base

>  <CAS> (2,439)
6100-74-9

>  <URL> (2,439)
http://www.selleckchem.com/products/3-hydroxy-4-methoxyacetophenone.html

$$$$

csChFnd80/07282111202D

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.3951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    0.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4132    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7447    1.7595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7447    3.1595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4132    3.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734    0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2982    3.9795    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.5107    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2982    5.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2982    2.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858    1.8844    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   13.7231    3.9795    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   14.9355    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7231    5.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7231    2.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9355    1.8795    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   16.1480    3.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3604    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5728    3.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5728    5.3795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3604    6.0795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1480    5.3795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3604    7.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7811    3.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7811    6.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9397    6.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9935    3.9820    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  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  1  0  0  0
 11 15  1  1  0  0  0
 12 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
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 24  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  1  0  0  0
 30 35  1  1  0  0  0
 31 36  1  6  0  0  0
 33 37  1  6  0  0  0
 35 38  1  0  0  0  0
  9  4  1  6  0  0  0
M  END
>  <Mol_ID> (2,440)
7202

>  <Formula> (2,440)
C15H22N2Na2O17P2

>  <MolWeight> (2,440)
610.265442

>  <Cat> (2,440)
S3216

>  <Name> (2,440)
Uridine 5'-diphosphoglucose disodium salt

>  <Target> (2,440)
P2 Receptor

>  <Form> (2,440)
disodium

>  <CAS> (2,440)
28053-08-9

>  <URL> (2,440)
http://www.selleckchem.com/products/uridine-5-diphosphoglucose-disodium-salt.html

$$$$

csChFnd80/07282111202D

 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> (2,441)
7204

>  <Formula> (2,441)
C7H7NO2

>  <MolWeight> (2,441)
137.13598

>  <Cat> (2,441)
S3220

>  <Name> (2,441)
Trigonelline

>  <Target> (2,441)
Phospholipase (e.g. 

>  <Form> (2,441)
free base

>  <CAS> (2,441)
535-83-1

>  <URL> (2,441)
http://www.selleckchem.com/products/trigonelline.html

$$$$

csChFnd80/07282111202D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  1  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
    0.0000    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
    6.0623    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
    4.8497    8.4000    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
    6.0623    7.7000    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
    6.0623   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   12.6000    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
 12  2  1  1  0  0  0
  2 14  1  0  0  0  0
  8  3  1  1  0  0  0
  9  4  1  6  0  0  0
 10  5  1  6  0  0  0
  6 13  1  0  0  0  0
  7 22  2  0  0  0  0
  8  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  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,442)
7205

>  <Formula> (2,442)
C16H22O7

>  <MolWeight> (2,442)
326.34168

>  <Cat> (2,442)
S3222

>  <Name> (2,442)
Raspberry ketone glucoside

>  <Target> (2,442)
ROS

>  <Form> (2,442)
free base

>  <CAS> (2,442)
38963-94-9

>  <URL> (2,442)
http://www.selleckchem.com/products/raspberry-ketone-glucoside.html

$$$$

csChFnd80/07282111202D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    3.1732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0858    2.4246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.5496    2.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8173    4.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    5.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620    3.1732    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 15  2  0  0  0  0
  3  4  1  0  0  0  0
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  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  1  0  0  0
  5  8  1  0  0  0  0
  5 14  1  1  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 16 19  2  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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,443)
7208

>  <Formula> (2,443)
C20H28O2

>  <MolWeight> (2,443)
300.43512

>  <Cat> (2,443)
S3226

>  <Name> (2,443)
Dehydroabietic acid

>  <Target> (2,443)
Anti-infection

>  <Form> (2,443)
free base

>  <CAS> (2,443)
1740-19-8

>  <URL> (2,443)
http://www.selleckchem.com/products/dehydroabietic-acid.html

$$$$

csChFnd80/07282111202D

 21 23  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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,444)
7209

>  <Formula> (2,444)
C17H14O4

>  <MolWeight> (2,444)
282.29066

>  <Cat> (2,444)
S3227

>  <Name> (2,444)
5,7-Dimethoxyflavone

>  <Target> (2,444)
P450 (e.g. CYP17)

>  <Form> (2,444)
free base

>  <CAS> (2,444)
21392-57-4

>  <URL> (2,444)
http://www.selleckchem.com/products/5-7-dimethoxyflavone.html

$$$$

csChFnd80/07282111202D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,445)
7212

>  <Formula> (2,445)
C16H24NO5+

>  <MolWeight> (2,445)
310.36546

>  <Cat> (2,445)
S3235

>  <Name> (2,445)
Sinapine

>  <Target> (2,445)
P-gp

>  <Form> (2,445)
free base

>  <CAS> (2,445)
18696-26-9

>  <URL> (2,445)
http://www.selleckchem.com/products/sinapine.html

$$$$

csChFnd80/07282111202D

 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
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   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
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    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
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  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> (2,446)
7215

>  <Formula> (2,446)
C24H32O4

>  <MolWeight> (2,446)
384.50848

>  <Cat> (2,446)
S3238

>  <Name> (2,446)
Resibufogenin

>  <Target> (2,446)
RIP kinase

>  <Form> (2,446)
free base

>  <CAS> (2,446)
465-39-4

>  <URL> (2,446)
http://www.selleckchem.com/products/resibufogenin.html

$$$$

csChFnd80/07282111202D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,447)
7216

>  <Formula> (2,447)
C14H18O9

>  <MolWeight> (2,447)
330.28732

>  <Cat> (2,447)
S3240

>  <Name> (2,447)
Phaseoloidin

>  <Target> (2,447)
Others

>  <Form> (2,447)
free base

>  <CAS> (2,447)
118555-82-1

>  <URL> (2,447)
http://www.selleckchem.com/products/phaseoloidin.html

$$$$

csChFnd80/07282111202D

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 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,448)
7218

>  <Formula> (2,448)
C18H20O5

>  <MolWeight> (2,448)
316.3484

>  <Cat> (2,448)
S3242

>  <Name> (2,448)
Loureirin B

>  <Target> (2,448)
PAI-1

>  <Form> (2,448)
free base

>  <CAS> (2,448)
119425-90-0

>  <URL> (2,448)
http://www.selleckchem.com/products/loureirin-b.html

$$$$

csChFnd80/07282111202D

 60 66  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,449)
7221

>  <Formula> (2,449)
C42H64O14

>  <MolWeight> (2,449)
792.94916

>  <Cat> (2,449)
S3246

>  <Name> (2,449)
Picfeltarraenin IB

>  <Target> (2,449)
AChR

>  <Form> (2,449)
free base

>  <CAS> (2,449)
97230-46-1

>  <URL> (2,449)
http://www.selleckchem.com/products/picfeltarraenin-ib.html

$$$$

csChFnd80/07282111202D

  8  8  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,450)
7225

>  <Formula> (2,450)
C5H7NOS

>  <MolWeight> (2,450)
129.18018

>  <Cat> (2,450)
S3251

>  <Name> (2,450)
Goitrin

>  <Target> (2,450)
Anti-infection

>  <Form> (2,450)
free base

>  <CAS> (2,450)
13190-34-6

>  <URL> (2,450)
http://www.selleckchem.com/products/goitrin.html

$$$$

csChFnd80/07282111202D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,451)
7229

>  <Formula> (2,451)
C17H14O6

>  <MolWeight> (2,451)
314.28946

>  <Cat> (2,451)
S3255

>  <Name> (2,451)
Pectolinarigenin

>  <Target> (2,451)
COX

>  <Form> (2,451)
free base

>  <CAS> (2,451)
520-12-7

>  <URL> (2,451)
http://www.selleckchem.com/products/pectolinarigenin.html

$$$$

csChFnd80/07282111202D

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M  END
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7230

>  <Formula> (2,452)
C16H12O4

>  <MolWeight> (2,452)
268.26408

>  <Cat> (2,452)
S3256

>  <Name> (2,452)
Tectochrysin

>  <Target> (2,452)
NF-¦ÊB

>  <Form> (2,452)
free base

>  <CAS> (2,452)
520-28-5

>  <URL> (2,452)
http://www.selleckchem.com/products/tectochrysin.html

$$$$

csChFnd80/07282111202D

 27 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,453)
7234

>  <Formula> (2,453)
C21H26O6

>  <MolWeight> (2,453)
374.42754

>  <Cat> (2,453)
S3261

>  <Name> (2,453)
Myrislignan

>  <Target> (2,453)
Interleukins

>  <Form> (2,453)
free base

>  <CAS> (2,453)
171485-39-5

>  <URL> (2,453)
http://www.selleckchem.com/products/myrislignan.html

$$$$

csChFnd80/07282111202D

 42 46  0  0  0  0  0  0  0  0999 V2000
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7239

>  <Formula> (2,454)
C27H30O15

>  <MolWeight> (2,454)
594.5181

>  <Cat> (2,454)
S3267

>  <Name> (2,454)
Kaempferol-3-O-rutinoside

>  <Target> (2,454)
Apoptosis related

>  <Form> (2,454)
free base

>  <CAS> (2,454)
17650-84-9

>  <URL> (2,454)
http://www.selleckchem.com/products/kaempferol-3-o-rutinoside.html

$$$$

csChFnd80/07282111202D

 30 35  0  0  0  0  0  0  0  0999 V2000
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7240

>  <Formula> (2,455)
C23H23NO6

>  <MolWeight> (2,455)
409.43182

>  <Cat> (2,455)
S3269

>  <Name> (2,455)
Acetylcorynoline

>  <Target> (2,455)
Anti-infection

>  <Form> (2,455)
free base

>  <CAS> (2,455)
18797-80-3

>  <URL> (2,455)
http://www.selleckchem.com/products/acetylcorynoline.html

$$$$

csChFnd80/07282111202D

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 21  1  1  1  0  0  0
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M  END
>  <Mol_ID> (2,456)
7241

>  <Formula> (2,456)
C23H34O15

>  <MolWeight> (2,456)
550.50706

>  <Cat> (2,456)
S3270

>  <Name> (2,456)
Genipin 1-O-beta-D-gentiobioside

>  <Target> (2,456)
Anti-infection

>  <Form> (2,456)
free base

>  <CAS> (2,456)
29307-60-6

>  <URL> (2,456)
http://www.selleckchem.com/products/genipin-1-o-beta-d-gentiobioside.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,457)
7244

>  <Formula> (2,457)
C30H16O8

>  <MolWeight> (2,457)
504.44324

>  <Cat> (2,457)
S3273

>  <Name> (2,457)
Hypericin

>  <Target> (2,457)
MAO

>  <Form> (2,457)
free base

>  <CAS> (2,457)
548-04-9

>  <URL> (2,457)
http://www.selleckchem.com/products/hypericin.html

$$$$

csChFnd80/07282111202D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,458)
7246

>  <Formula> (2,458)
C12H16O4

>  <MolWeight> (2,458)
224.25304

>  <Cat> (2,458)
S3275

>  <Name> (2,458)
Senkyunolide I

>  <Target> (2,458)
ERK

>  <Form> (2,458)
free base

>  <CAS> (2,458)
94596-28-8

>  <URL> (2,458)
http://www.selleckchem.com/products/senkyunolide-i.html

$$$$

csChFnd80/07282111202D

 76 85  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,459)
7249

>  <Formula> (2,459)
C51H82O20

>  <MolWeight> (2,459)
1015.18478

>  <Cat> (2,459)
S3279

>  <Name> (2,459)
Polyphyllin B (Formosanin C)

>  <Target> (2,459)
Anti-infection

>  <Form> (2,459)
free base

>  <CAS> (2,459)
50773-42-7

>  <URL> (2,459)
http://www.selleckchem.com/products/polyphyllin-b-formosanin-c-.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,460)
7250

>  <Formula> (2,460)
C15H18O2

>  <MolWeight> (2,460)
230.30222

>  <Cat> (2,460)
S3280

>  <Name> (2,460)
Linderene

>  <Target> (2,460)
Anti-infection

>  <Form> (2,460)
free base

>  <CAS> (2,460)
26146-27-0

>  <URL> (2,460)
http://www.selleckchem.com/products/linderene.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,461)
7253

>  <Formula> (2,461)
C14H14O4

>  <MolWeight> (2,461)
246.25856

>  <Cat> (2,461)
S3283

>  <Name> (2,461)
Marmesin

>  <Target> (2,461)
COX

>  <Form> (2,461)
free base

>  <CAS> (2,461)
13849-08-6

>  <URL> (2,461)
http://www.selleckchem.com/products/marmesin.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,462)
7257

>  <Formula> (2,462)
C30H40O6

>  <MolWeight> (2,462)
496.635

>  <Cat> (2,462)
S3288

>  <Name> (2,462)
Absinthin

>  <Target> (2,462)
MMP

>  <Form> (2,462)
free base

>  <CAS> (2,462)
1362-42-1

>  <URL> (2,462)
http://www.selleckchem.com/products/absinthin.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,463)
7260

>  <Formula> (2,463)
C17H24O2

>  <MolWeight> (2,463)
260.37126

>  <Cat> (2,463)
S3292

>  <Name> (2,463)
Falcarindiol

>  <Target> (2,463)
NOS

>  <Form> (2,463)
free base

>  <CAS> (2,463)
225110-25-8

>  <URL> (2,463)
http://www.selleckchem.com/products/falcarindiol.html

$$$$

csChFnd80/07282111202D

 30 32  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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  9 15  1  1  0  0  0
 11 16  1  1  0  0  0
 11 17  1  6  0  0  0
 16 18  1  0  0  0  0
  8 19  1  1  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
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 20 21  1  1  0  0  0
 25 26  1  6  0  0  0
 23 27  1  6  0  0  0
 24 28  1  1  0  0  0
 22 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,464)
7261

>  <Formula> (2,464)
C17H24O11

>  <MolWeight> (2,464)
404.36586

>  <Cat> (2,464)
S3293

>  <Name> (2,464)
Gardenoside

>  <Target> (2,464)
Interleukins

>  <Form> (2,464)
free base

>  <CAS> (2,464)
24512-62-7

>  <URL> (2,464)
http://www.selleckchem.com/products/gardenoside.html

$$$$

csChFnd80/07282111202D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14  5  1  6  0  0  0
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 20  7  1  6  0  0  0
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  9 23  2  0  0  0  0
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 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,465)
7263

>  <Formula> (2,465)
C21H22O11

>  <MolWeight> (2,465)
450.39278

>  <Cat> (2,465)
S3295

>  <Name> (2,465)
Taxifolin 7-rhamnoside

>  <Target> (2,465)
Anti-infection

>  <Form> (2,465)
free base

>  <CAS> (2,465)
137592-12-2

>  <URL> (2,465)
http://www.selleckchem.com/products/taxifolin-7-rhamnoside.html

$$$$

csChFnd80/07282111202D

 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
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  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
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 17 12  2  0  0  0  0
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 14 21  1  0  0  0  0
 10 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,466)
7264

>  <Formula> (2,466)
C16H12O6

>  <MolWeight> (2,466)
300.26288

>  <Cat> (2,466)
S3296

>  <Name> (2,466)
Hispidulin

>  <Target> (2,466)
Pim

>  <Form> (2,466)
free base

>  <CAS> (2,466)
1447-88-7

>  <URL> (2,466)
http://www.selleckchem.com/products/hispidulin.html

$$$$

csChFnd80/07282111202D

 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
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 10  1  1  0  0  0  0
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,467)
7267

>  <Formula> (2,467)
C19H18NO4+

>  <MolWeight> (2,467)
324.35052

>  <Cat> (2,467)
S3299

>  <Name> (2,467)
Demethyleneberberine

>  <Target> (2,467)
Peroxidases

>  <Form> (2,467)
free base

>  <CAS> (2,467)
25459-91-0

>  <URL> (2,467)
http://www.selleckchem.com/products/demethyleneberberine.html

$$$$

csChFnd80/07282111202D

 37 39  0  0  0  0  0  0  0  0999 V2000
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    0.0000    6.4795    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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 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> (2,468)
7269

>  <Formula> (2,468)
C25H24O12

>  <MolWeight> (2,468)
516.45086

>  <Cat> (2,468)
S3301

>  <Name> (2,468)
Cynarin

>  <Target> (2,468)
CD markers

>  <Form> (2,468)
free base

>  <CAS> (2,468)
30964-13-7

>  <URL> (2,468)
http://www.selleckchem.com/products/cynarin.html

$$$$

csChFnd80/07282111202D

 24 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 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  3  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 19 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
M  END
>  <Mol_ID> (2,469)
7272

>  <Formula> (2,469)
C19H17NO4

>  <MolWeight> (2,469)
323.34258

>  <Cat> (2,469)
S3304

>  <Name> (2,469)
Stylopine (Trahydocoptisine)

>  <Target> (2,469)
NOS

>  <Form> (2,469)
free base

>  <CAS> (2,469)
4312-32-7

>  <URL> (2,469)
http://www.selleckchem.com/products/stylopine-trahydocoptisine-.html

$$$$

csChFnd80/07282111202D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
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 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,470)
7275

>  <Formula> (2,470)
C16H12O5

>  <MolWeight> (2,470)
284.26348

>  <Cat> (2,470)
S3307

>  <Name> (2,470)
Galangin 3-methyl ether

>  <Target> (2,470)
Anti-infection

>  <Form> (2,470)
free base

>  <CAS> (2,470)
6665-74-3

>  <URL> (2,470)
http://www.selleckchem.com/products/galangin-3-methyl-ether.html

$$$$

csChFnd80/07282111202D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,471)
7276

>  <Formula> (2,471)
C13H12O9

>  <MolWeight> (2,471)
312.22898

>  <Cat> (2,471)
S3308

>  <Name> (2,471)
Caftaric acid

>  <Target> (2,471)
Anti-infection

>  <Form> (2,471)
free base

>  <CAS> (2,471)
67879-58-7

>  <URL> (2,471)
http://www.selleckchem.com/products/caftaric-acid.html

$$$$

csChFnd80/07282111202D

 16 17  0  0  0  0  0  0  0  0999 V2000
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  3  9  2  0  0  0  0
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M  END
>  <Mol_ID> (2,472)
7280

>  <Formula> (2,472)
C12H6Cl2O2

>  <MolWeight> (2,472)
253.08084

>  <Cat> (2,472)
S6570

>  <Name> (2,472)
TPI-1

>  <Target> (2,472)
phosphatase

>  <Form> (2,472)
free base

>  <CAS> (2,472)
79756-69-7

>  <URL> (2,472)
http://www.selleckchem.com/products/tpi-1.html

$$$$

csChFnd80/07282111202D

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M  END
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7281

>  <Formula> (2,473)
C16H15NO4

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>  <Cat> (2,473)
S6597

>  <Name> (2,473)
TLR2-IN-C29

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TLR

>  <Form> (2,473)
free base

>  <CAS> (2,473)
363600-92-4

>  <URL> (2,473)
http://www.selleckchem.com/products/tlr2-in-c29.html

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csChFnd80/07282111202D

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7283

>  <Formula> (2,474)
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353.39676

>  <Cat> (2,474)
S6664

>  <Name> (2,474)
Gefapixant

>  <Target> (2,474)
P2 Receptor

>  <Form> (2,474)
free base

>  <CAS> (2,474)
1015787-98-0

>  <URL> (2,474)
http://www.selleckchem.com/products/gefapixant.html

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csChFnd80/07282111202D

 34 36  0  0  0  0  0  0  0  0999 V2000
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7284

>  <Formula> (2,475)
C27H33ClN2O4

>  <MolWeight> (2,475)
485.01492

>  <Cat> (2,475)
S6760

>  <Name> (2,475)
LM22B-10

>  <Target> (2,475)
Trk receptor

>  <Form> (2,475)
free base

>  <CAS> (2,475)
342777-54-2

>  <URL> (2,475)
http://www.selleckchem.com/products/lm2b-10.html

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csChFnd80/07282111202D

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>  <Mol_ID> (2,476)
7286

>  <Formula> (2,476)
C10H6N2O3S2

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266.29624

>  <Cat> (2,476)
S6801

>  <Name> (2,476)
AKOS B018304

>  <Target> (2,476)
Anti-infection

>  <Form> (2,476)
free base

>  <CAS> (2,476)
6308-22-1

>  <URL> (2,476)
http://www.selleckchem.com/products/akos-b018304.html

$$$$

csChFnd80/07282111202D

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7287

>  <Formula> (2,477)
C11H15NO3

>  <MolWeight> (2,477)
209.2417

>  <Cat> (2,477)
S6802

>  <Name> (2,477)
Etosalamide

>  <Target> (2,477)
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>  <Form> (2,477)
free base

>  <CAS> (2,477)
15302-15-5

>  <URL> (2,477)
http://www.selleckchem.com/products/etosalamide.html

$$$$

csChFnd80/07282111202D

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DUB

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free base

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1093070-16-6

>  <URL> (2,478)
http://www.selleckchem.com/products/grl0617.html

$$$$

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   13.6221    3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0530    2.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8758    1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2684    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2324    3.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2324    4.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1220    2.3798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    1.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    1.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1019    5.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    4.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    6.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    7.7089    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  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
  6 11  1  0  0  0  0
  5  9  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 24 25  1  0  0  0  0
 19 27  2  0  0  0  0
 23 28  1  0  0  0  0
 21 29  1  0  0  0  0
 30 31  1  0  0  0  0
 26 30  1  0  0  0  0
 18 27  1  0  0  0  0
 15 18  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,479)
7293

>  <Formula> (2,479)
C24H28N6O

>  <MolWeight> (2,479)
416.51872

>  <Cat> (2,479)
S6850

>  <Name> (2,479)
NE 52-QQ57

>  <Target> (2,479)
GPR

>  <Form> (2,479)
free base

>  <CAS> (2,479)
1401728-56-0

>  <URL> (2,479)
http://www.selleckchem.com/products/ne-52-qq57.html

$$$$

csChFnd80/07282111202D

 18 16  0  0  0  0  0  0  0  0999 V2000
   19.2895    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2895    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5020    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5020    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5020    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0813    2.7976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.0459    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8688    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0459    2.5326    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   16.8731    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.0813    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2639    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.9615    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7369    4.0299    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.7222   27.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,480)
7297

>  <Formula> (2,480)
C5H7N6NaO5S

>  <MolWeight> (2,480)
286.20105

>  <Cat> (2,480)
S6854

>  <Name> (2,480)
Triazavirin

>  <Target> (2,480)
Nucleoside Analog/An

>  <Form> (2,480)
free base

>  <CAS> (2,480)
928659-17-0

>  <URL> (2,480)
http://www.selleckchem.com/products/triazavirin.html

$$$$

csChFnd80/07282111202D

 17 16  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
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   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
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (2,481)
7298

>  <Formula> (2,481)
C13H26O4

>  <MolWeight> (2,481)
246.34314

>  <Cat> (2,481)
S6867

>  <Name> (2,481)
Glyceryl monocaprate (Monocaprin)

>  <Target> (2,481)
Anti-infection

>  <Form> (2,481)
free base

>  <CAS> (2,481)
26402-22-2

>  <URL> (2,481)
http://www.selleckchem.com/products/monocaprin.html

$$$$

csChFnd80/07282111202D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0524    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.4620    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8869    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,482)
7301

>  <Formula> (2,482)
C2H2NNaO3

>  <MolWeight> (2,482)
111.03195

>  <Cat> (2,482)
S6871

>  <Name> (2,482)
Sodium oxamate

>  <Target> (2,482)
LDH

>  <Form> (2,482)
Sodium

>  <CAS> (2,482)
565-73-1

>  <URL> (2,482)
http://www.selleckchem.com/products/sodium-oxamate.html

$$$$

csChFnd80/07282111202D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2619    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8701    5.9571    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
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
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 24 19  1  0  0  0  0
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M  END
>  <Mol_ID> (2,483)
7309

>  <Formula> (2,483)
C19H15ClN4O

>  <MolWeight> (2,483)
350.8016

>  <Cat> (2,483)
S6888

>  <Name> (2,483)
SEL201

>  <Target> (2,483)
MNK

>  <Form> (2,483)
free base

>  <CAS> (2,483)
2095704-43-9

>  <URL> (2,483)
http://www.selleckchem.com/products/sel201.html

$$$$

csChFnd80/07282111202D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  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
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,484)
7310

>  <Formula> (2,484)
C5H6O4

>  <MolWeight> (2,484)
130.09874

>  <Cat> (2,484)
S6889

>  <Name> (2,484)
Monomethyl Fumarate

>  <Target> (2,484)
GPR

>  <Form> (2,484)
free base

>  <CAS> (2,484)
2756-87-8

>  <URL> (2,484)
http://www.selleckchem.com/products/monomethyl-fumarate.html

$$$$

csChFnd80/07282111202D

 38 41  0  0  0  0  0  0  0  0999 V2000
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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521310-51-0

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free base

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939055-18-2

>  <URL> (2,486)
http://www.selleckchem.com/products/fipi.html

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C22H26N2O4

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Cysteine Protease

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free base

>  <CAS> (2,487)
88191-84-8

>  <URL> (2,487)
http://www.selleckchem.com/products/mdl-28170.html

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>  <Formula> (2,488)
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394.4470032

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S7773

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>  <Target> (2,488)
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free base

>  <CAS> (2,488)
1421693-22-2

>  <URL> (2,488)
http://www.selleckchem.com/products/cdki-73.html

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  1 35  1  1  0  0  0
M  END
>  <Mol_ID> (2,489)
7322

>  <Formula> (2,489)
C27H32ClN5O3

>  <MolWeight> (2,489)
510.02768

>  <Cat> (2,489)
S7803

>  <Name> (2,489)
GSK484 HCl

>  <Target> (2,489)
PAD

>  <Form> (2,489)
hydrochloride

>  <CAS> (2,489)
1652591-81-5

>  <URL> (2,489)
http://www.selleckchem.com/products/gsk484-hcl.html

$$$$

csChFnd80/07282111202D

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 49 50  1  0  0  0  0
M  END
>  <Mol_ID> (2,490)
7324

>  <Formula> (2,490)
C41H52N4O4S

>  <MolWeight> (2,490)
696.94098

>  <Cat> (2,490)
S8512

>  <Name> (2,490)
Cenicriviroc

>  <Target> (2,490)
CCR

>  <Form> (2,490)
free base

>  <CAS> (2,490)
497223-25-3

>  <URL> (2,490)
http://www.selleckchem.com/products/cenicriviroc.html

$$$$

csChFnd80/07282111202D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,491)
7325

>  <Formula> (2,491)
C19H16N2O2S

>  <MolWeight> (2,491)
336.40754

>  <Cat> (2,491)
S8543

>  <Name> (2,491)
ARN-3236

>  <Target> (2,491)
SIK

>  <Form> (2,491)
free base

>  <CAS> (2,491)
1613710-01-2

>  <URL> (2,491)
http://www.selleckchem.com/products/arn-3236.html

$$$$

csChFnd80/07282111202D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,492)
7333

>  <Formula> (2,492)
C20H17F2N5O2

>  <MolWeight> (2,492)
397.3780864

>  <Cat> (2,492)
S8845

>  <Name> (2,492)
GSK3145095

>  <Target> (2,492)
RIP kinase

>  <Form> (2,492)
free base

>  <CAS> (2,492)
1622849-43-7

>  <URL> (2,492)
http://www.selleckchem.com/products/gsk3145095.html

$$$$

csChFnd80/07282111202D

 40 43  0  0  0  0  0  0  0  0999 V2000
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>  <URL> (2,493)
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>  <CAS> (2,494)
2289691-01-4

>  <URL> (2,494)
http://www.selleckchem.com/products/myci975.html

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free base

>  <CAS> (2,495)
2230836-55-0

>  <URL> (2,495)
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M  END
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7340

>  <Formula> (2,496)
C24H29F3N4O6

>  <MolWeight> (2,496)
526.5054696

>  <Cat> (2,496)
S8931

>  <Name> (2,496)
SB290157 trifluoroacetate

>  <Target> (2,496)
Others

>  <Form> (2,496)
trifluoroacetate

>  <CAS> (2,496)
1140525-25-2

>  <URL> (2,496)
http://www.selleckchem.com/products/sb290157-trifluoroacetate.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,497)
7343

>  <Formula> (2,497)
C23H26N6O2S

>  <MolWeight> (2,497)
450.55654

>  <Cat> (2,497)
S8974

>  <Name> (2,497)
GSK2795039

>  <Target> (2,497)
NADPH-oxidase

>  <Form> (2,497)
free base

>  <CAS> (2,497)
1415925-18-6

>  <URL> (2,497)
http://www.selleckchem.com/products/gsk2795039.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,498)
7347

>  <Formula> (2,498)
C38H47O7PS

>  <MolWeight> (2,498)
678.814341

>  <Cat> (2,498)
S8978

>  <Name> (2,498)
Mitoquinone mesylate

>  <Target> (2,498)
ROS

>  <Form> (2,498)
mesylate

>  <CAS> (2,498)
845959-50-4

>  <URL> (2,498)
http://www.selleckchem.com/products/mitoquinone-mesylate.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,499)
7349

>  <Formula> (2,499)
C19H23FN2O3S

>  <MolWeight> (2,499)
378.4609232

>  <Cat> (2,499)
S8992

>  <Name> (2,499)
RBN012759

>  <Target> (2,499)
PARP

>  <Form> (2,499)
free base

>  <CAS> (2,499)
2360851-29-0

>  <URL> (2,499)
http://www.selleckchem.com/products/rbn012759.html

$$$$

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 12 17  2  0  0  0  0
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M  END
>  <Mol_ID> (2,500)
7350

>  <Formula> (2,500)
C15H11FN2

>  <MolWeight> (2,500)
238.2596432

>  <Cat> (2,500)
S8997

>  <Name> (2,500)
680C91

>  <Target> (2,500)
IDO/TDO

>  <Form> (2,500)
free base

>  <CAS> (2,500)
163239-22-3

>  <URL> (2,500)
http://www.selleckchem.com/products/680c91.html

$$$$

csChFnd80/07282111202D

 21 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,501)
7356

>  <Formula> (2,501)
C18H32O3

>  <MolWeight> (2,501)
296.44488

>  <Cat> (2,501)
S9611

>  <Name> (2,501)
ABTL-0812

>  <Target> (2,501)
Others

>  <Form> (2,501)
free base

>  <CAS> (2,501)
57818-44-7

>  <URL> (2,501)
http://www.selleckchem.com/products/abtl-0812.html

$$$$

csChFnd80/07282111202D

 37 40  0  0  0  0  0  0  0  0999 V2000
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 29 32  1  0  0  0  0
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>  <Mol_ID> (2,502)
7364

>  <Formula> (2,502)
C27H27F2N5O3

>  <MolWeight> (2,502)
507.5317864

>  <Cat> (2,502)
S9660

>  <Name> (2,502)
Remibrutinib (LOU064)

>  <Target> (2,502)
BTK

>  <Form> (2,502)
free base

>  <CAS> (2,502)
1787294-07-8

>  <URL> (2,502)
http://www.selleckchem.com/products/remibrutinib-lou064.html

$$$$

csChFnd80/07282111202D

152158  0  0  0  0  0  0  0  0999 V2000
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    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> (2,505)
7374

>  <Formula> (2,505)
C20H32N6O12S2

>  <MolWeight> (2,505)
612.63108

>  <Cat> (2,505)
S3743

>  <Name> (2,505)
Oxiglutatione

>  <Synonyms> (2,505)
Oxidized glutathione, Glutathione disulfide, GSSG, Bi(glutathion-S-yl)

>  <Target> (2,505)
others

>  <Form> (2,505)
Free Base

>  <CAS> (2,505)
27025-41-8

>  <URL> (2,505)
https://www.selleckchem.com/products/oxiglutatione.html

$$$$

csChFnd80/07282111202D

 44 49  0  0  0  0  0  0  0  0999 V2000
    3.8178    6.2515    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.0960    4.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    6.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    7.7745    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.8818    4.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751    4.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    5.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199    9.3165    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.2861    6.8299    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    2.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5977    4.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    4.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    8.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0136    9.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366   10.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    2.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    4.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7514    6.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864    9.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   10.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5947   10.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058    7.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627   11.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612   11.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8182    5.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1484    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257    6.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   10.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686   11.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   10.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9667   10.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7208   12.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2091    5.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4760    2.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   12.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4117   12.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7548    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   12.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896    0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7218    0.2697    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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 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
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 25  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  2  0  0  0  0
 25 34  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  2  0  0  0  0
 27 37  1  0  0  0  0
 27 29  1  0  0  0  0
 28 38  1  0  0  0  0
 30 31  1  0  0  0  0
 31 39  1  0  0  0  0
 33 40  2  0  0  0  0
 38 41  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 44  2  0  0  0  0
M  END
>  <Mol_ID> (2,506)
7375

>  <Formula> (2,506)
C34H32ClFeN4O4

>  <MolWeight> (2,506)
651.94028

>  <Cat> (2,506)
S5645

>  <Name> (2,506)
Hemin

>  <Synonyms> (2,506)
protohemin

>  <Target> (2,506)
others

>  <Form> (2,506)
Free Base

>  <CAS> (2,506)
16009-13-5

>  <URL> (2,506)
https://www.selleckchem.com/products/hemin.html

$$$$

csChFnd80/07282111202D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.2539    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8912    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0415    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6166    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    6.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    5.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    7.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    8.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8912    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8912    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 25  2  0  0  0  0
  5  3  1  0  0  0  0
  3 11  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  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
 14 15  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 18 21  2  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
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,507)
7382

>  <Formula> (2,507)
C22H22N2O2

>  <MolWeight> (2,507)
346.42228

>  <Cat> (2,507)
S0515

>  <Name> (2,507)
PLpro inhibitor

>  <Synonyms> (2,507)
N/A

>  <Target> (2,507)
DUB. Anti-infection

>  <Form> (2,507)
Free Base

>  <CAS> (2,507)
1093070-14-4

>  <URL> (2,507)
https://www.selleckchem.com/products/plpro-inhibitor.html

$$$$

csChFnd80/07282111202D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.7324    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    6.3000    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 11  2  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 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
M  END
>  <Mol_ID> (2,508)
7386

>  <Formula> (2,508)
C13H8N2OS

>  <MolWeight> (2,508)
240.28042

>  <Cat> (2,508)
S0539

>  <Name> (2,508)
BTZO-1

>  <Synonyms> (2,508)
N/A

>  <Target> (2,508)
MIF. Apoptosis related

>  <Form> (2,508)
Free Base

>  <CAS> (2,508)
99420-15-2

>  <URL> (2,508)
https://www.selleckchem.com/products/btzo-1.html

$$$$

csChFnd80/07282111202D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.8364    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8286    2.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8715    4.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6633    6.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    2.8887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    2.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0460    2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745    4.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122    2.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2549    2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0293    4.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4460    4.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    4.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4629    2.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2373    5.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6633    5.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,509)
7388

>  <Formula> (2,509)
C12H13ClN2O3

>  <MolWeight> (2,509)
268.69622

>  <Cat> (2,509)
S0541

>  <Name> (2,509)
Dazoxiben hydrochloride

>  <Synonyms> (2,509)
Dazoxiben HCl

>  <Target> (2,509)
Prostaglandin Receptor

>  <Form> (2,509)
Hydrochloride

>  <CAS> (2,509)
74226-22-5

>  <URL> (2,509)
https://www.selleckchem.com/products/dazoxiben.html

$$$$

csChFnd80/07282111202D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.3593    5.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    9.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943    7.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2942    4.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545    6.5409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,510)
7389

>  <Formula> (2,510)
C28H27N3O4

>  <MolWeight> (2,510)
469.53168

>  <Cat> (2,510)
S0547

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HCH6-1

>  <Synonyms> (2,510)
N/A

>  <Target> (2,510)
FPR

>  <Form> (2,510)
Free Base

>  <CAS> (2,510)
1435265-06-7

>  <URL> (2,510)
https://www.selleckchem.com/products/hch6-1.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,511)
7392

>  <Formula> (2,511)
C20H18ClN3O6

>  <MolWeight> (2,511)
431.82642

>  <Cat> (2,511)
S0729

>  <Name> (2,511)
TP0463518

>  <Synonyms> (2,511)
N/A

>  <Target> (2,511)
HIF

>  <Form> (2,511)
Free Base

>  <CAS> (2,511)
1558021-37-6

>  <URL> (2,511)
https://www.selleckchem.com/products/tp0463518.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,512)
7396

>  <Formula> (2,512)
C16H15N3O

>  <MolWeight> (2,512)
265.3098

>  <Cat> (2,512)
S0759

>  <Name> (2,512)
FPL 62064

>  <Synonyms> (2,512)
N/A

>  <Target> (2,512)
Lipoxygenase. COX

>  <Form> (2,512)
Free Base

>  <CAS> (2,512)
103141-09-9

>  <URL> (2,512)
https://www.selleckchem.com/products/fpl-62064.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,513)
7405

>  <Formula> (2,513)
C22H28O11

>  <MolWeight> (2,513)
468.45112

>  <Cat> (2,513)
S9029

>  <Name> (2,513)
Prim-o-glucosylcimifugin

>  <Synonyms> (2,513)
Cimifugin beta-D-glucopyranoside, Cimifugin 7-glucoside

>  <Target> (2,513)
others

>  <Form> (2,513)
Free Base

>  <CAS> (2,513)
80681-45-4

>  <URL> (2,513)
https://www.selleckchem.com/products/prim-o-glucosylcimifugin.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,514)
7407

>  <Formula> (2,514)
C42H66O14

>  <MolWeight> (2,514)
794.96504

>  <Cat> (2,514)
S9037

>  <Name> (2,514)
Tenacissoside H

>  <Synonyms> (2,514)
N/A

>  <Target> (2,514)
Immunology & Inflammation related

>  <Form> (2,514)
Free Base

>  <CAS> (2,514)
191729-45-0

>  <URL> (2,514)
https://www.selleckchem.com/products/tenacissoside-h.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,515)
7408

>  <Formula> (2,515)
C48H78O18

>  <MolWeight> (2,515)
943.12212

>  <Cat> (2,515)
S9074

>  <Name> (2,515)
Buddlejasaponin IVb

>  <Synonyms> (2,515)
Saikosaponin 1b

>  <Target> (2,515)
Immunology & Inflammation related

>  <Form> (2,515)
Free Base

>  <CAS> (2,515)
152580-79-5

>  <URL> (2,515)
https://www.selleckchem.com/products/buddlejasaponin-ivb.html

$$$$

csChFnd80/07282111202D

 70 77  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,516)
7409

>  <Formula> (2,516)
C48H76O19

>  <MolWeight> (2,516)
957.10564

>  <Cat> (2,516)
S9103

>  <Name> (2,516)
Ginsenoside Ro

>  <Synonyms> (2,516)
Chikusetsusaponin V

>  <Target> (2,516)
others

>  <Form> (2,516)
Free Base

>  <CAS> (2,516)
34367-04-9

>  <URL> (2,516)
https://www.selleckchem.com/products/ginsenoside-ro.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,517)
7410

>  <Formula> (2,517)
C30H52O26

>  <MolWeight> (2,517)
828.71828

>  <Cat> (2,517)
S9104

>  <Name> (2,517)
Maltopentaose

>  <Synonyms> (2,517)
N/A

>  <Target> (2,517)
others

>  <Form> (2,517)
Free Base

>  <CAS> (2,517)
34620-76-3

>  <URL> (2,517)
https://www.selleckchem.com/products/maltopentaose.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,518)
7411

>  <Formula> (2,518)
C29H36O15

>  <MolWeight> (2,518)
624.58714

>  <Cat> (2,518)
S9128

>  <Name> (2,518)
Isoacteoside

>  <Synonyms> (2,518)
N/A

>  <Target> (2,518)
Immunology & Inflammation related

>  <Form> (2,518)
Free Base

>  <CAS> (2,518)
61303-13-7

>  <URL> (2,518)
https://www.selleckchem.com/products/isoacteoside.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,519)
7412

>  <Formula> (2,519)
C51H82O21

>  <MolWeight> (2,519)
1031.18418

>  <Cat> (2,519)
S9156

>  <Name> (2,519)
Chonglou Saponin VII

>  <Synonyms> (2,519)
Dioscinin, Polyphyllin-VII, Paris saponin-VII

>  <Target> (2,519)
others

>  <Form> (2,519)
Free Base

>  <CAS> (2,519)
68124-04-9

>  <URL> (2,519)
https://www.selleckchem.com/products/chonglou-saponin-vii.html

$$$$

csChFnd80/07282111202D

 35 38  0  0  0  0  0  0  0  0999 V2000
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  1 35  1  6  0  0  0
M  END
>  <Mol_ID> (2,520)
7413

>  <Formula> (2,520)
C26H40O8

>  <MolWeight> (2,520)
480.591

>  <Cat> (2,520)
S9157

>  <Name> (2,520)
Neoandrographolide

>  <Synonyms> (2,520)
N/A

>  <Target> (2,520)
Immunology & Inflammation related

>  <Form> (2,520)
Free Base

>  <CAS> (2,520)
27215-14-1

>  <URL> (2,520)
https://www.selleckchem.com/products/neoandrographolide.html

$$$$

csChFnd80/07282111202D

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 29 46  1  6  0  0  0
M  END
>  <Mol_ID> (2,521)
7414

>  <Formula> (2,521)
C35H56O8

>  <MolWeight> (2,521)
604.81434

>  <Cat> (2,521)
S9161

>  <Name> (2,521)
Ziyuglycoside II

>  <Synonyms> (2,521)
N/A

>  <Target> (2,521)
Immunology & Inflammation related

>  <Form> (2,521)
Free Base

>  <CAS> (2,521)
35286-59-0

>  <URL> (2,521)
https://www.selleckchem.com/products/ziyuglycoside-ii.html

$$$$

csChFnd80/07282111202D

 42 46  0  0  0  0  0  0  0  0999 V2000
   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  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
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M  END
>  <Mol_ID> (2,522)
7415

>  <Formula> (2,522)
C28H34O14

>  <MolWeight> (2,522)
594.56116

>  <Cat> (2,522)
S9165

>  <Name> (2,522)
Poncirin

>  <Synonyms> (2,522)
Isosakuranetin-7-neohesperidoside

>  <Target> (2,522)
Immunology & Inflammation related/Anti-infec

>  <Form> (2,522)
Free Base

>  <CAS> (2,522)
14941-08-3

>  <URL> (2,522)
https://www.selleckchem.com/products/poncirin.html

$$$$

csChFnd80/07282111202D

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    4.8819    9.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.0972   11.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6725   11.3114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.6832    9.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2205    3.5046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8496    1.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4409    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 32  1  0  0  0  0
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 36 37  1  0  0  0  0
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 23 38  1  0  0  0  0
 27 38  1  0  0  0  0
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 54 56  1  0  0  0  0
 47 56  1  0  0  0  0
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 15 64  1  0  0  0  0
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  4 68  1  0  0  0  0
 68 69  1  6  0  0  0
 68 70  1  0  0  0  0
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 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  1  0  0  0
 75 76  1  0  0  0  0
 74 77  1  0  0  0  0
 77 78  1  6  0  0  0
 77 79  1  0  0  0  0
 79 80  1  1  0  0  0
 79 81  1  0  0  0  0
 72 81  1  0  0  0  0
 81 82  1  6  0  0  0
 70 83  1  0  0  0  0
  2 83  1  0  0  0  0
 83 84  1  1  0  0  0
 24 85  1  6  0  0  0
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 38 88  1  6  0  0  0
 28 89  1  1  0  0  0
M  END
>  <Mol_ID> (2,523)
7416

>  <Formula> (2,523)
C59H96O27

>  <MolWeight> (2,523)
1237.37734

>  <Cat> (2,523)
S9175

>  <Name> (2,523)
Macranthoidin A

>  <Synonyms> (2,523)
N/A

>  <Target> (2,523)
Immunology & Inflammation related

>  <Form> (2,523)
Free Base

>  <CAS> (2,523)
140360-29-8

>  <URL> (2,523)
https://www.selleckchem.com/products/macranthoidin-a.html

$$$$

csChFnd80/07282111202D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    5.4699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6025    7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7699    8.4545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8326    2.8003    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
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 20  1  0  0  0  0
 15 23  2  0  0  0  0
 14 24  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 12  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  6  0  0  0
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  2 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,524)
7417

>  <Formula> (2,524)
C21H24O6

>  <MolWeight> (2,524)
372.41166

>  <Cat> (2,524)
S9187

>  <Name> (2,524)
Phillygenin

>  <Synonyms> (2,524)
Sylvatesmin

>  <Target> (2,524)
LDL

>  <Form> (2,524)
Free Base

>  <CAS> (2,524)
487-39-8

>  <URL> (2,524)
https://www.selleckchem.com/products/phillygenin.html

$$$$

csChFnd80/07282111202D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    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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    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
  1 16  2  0  0  0  0
  3 17  1  0  0  0  0
 18 19  1  0  0  0  0
  1 18  1  0  0  0  0
 12 20  1  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,525)
7418

>  <Formula> (2,525)
C16H12O5

>  <MolWeight> (2,525)
284.26348

>  <Cat> (2,525)
S9198

>  <Name> (2,525)
Obtusifolin

>  <Synonyms> (2,525)
N/A

>  <Target> (2,525)
others

>  <Form> (2,525)
Free Base

>  <CAS> (2,525)
477-85-0

>  <URL> (2,525)
https://www.selleckchem.com/products/obtusifolin.html

$$$$

csChFnd80/07282111202D

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.9119   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6994   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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  5  6  2  0  0  0  0
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  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  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  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,526)
7419

>  <Formula> (2,526)
C21H22O5

>  <MolWeight> (2,526)
354.39638

>  <Cat> (2,526)
S9203

>  <Name> (2,526)
Notopterol

>  <Synonyms> (2,526)
N/A

>  <Target> (2,526)
Immunology & Inflammation related/Anti-infec

>  <Form> (2,526)
Free Base

>  <CAS> (2,526)
88206-46-6

>  <URL> (2,526)
https://www.selleckchem.com/products/notopterol.html

$$$$

csChFnd80/07282111202D

 79 86  0  0  0  0  0  0  0  0999 V2000
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$$$$

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494753-69-4

>  <URL> (2,528)
https://www.selleckchem.com/products/ginsenoside-rk1.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,529)
7423

>  <Formula> (2,529)
C42H66O16

>  <MolWeight> (2,529)
826.96384

>  <Cat> (2,529)
S9216

>  <Name> (2,529)
Esculentoside A

>  <Synonyms> (2,529)
N/A

>  <Target> (2,529)
Immunology & Inflammation related

>  <Form> (2,529)
Free Base

>  <CAS> (2,529)
65497-07-6

>  <URL> (2,529)
https://www.selleckchem.com/products/esculentoside-a.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,530)
7424

>  <Formula> (2,530)
C38H54O19

>  <MolWeight> (2,530)
814.82396

>  <Cat> (2,530)
S9232

>  <Name> (2,530)
Crocin II

>  <Synonyms> (2,530)
Crocin B, Crocetin gentiobiosylglucosyl ester, Tricrocin

>  <Target> (2,530)
others

>  <Form> (2,530)
Free Base

>  <CAS> (2,530)
55750-84-0

>  <URL> (2,530)
https://www.selleckchem.com/products/crocin-ii.html

$$$$

csChFnd80/07282111202D

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    0.0000    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4236    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  5  1  0  0  0  0
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  6  2  2  0  0  0  0
  7 19  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 14  1  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20 10  2  0  0  0  0
 21 20  1  0  0  0  0
 22  8  1  0  0  0  0
 23 17  1  0  0  0  0
 24 23  1  0  0  0  0
  4  7  2  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 21 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,531)
7425

>  <Formula> (2,531)
C19H16ClNO4

>  <MolWeight> (2,531)
357.78764

>  <Cat> (2,531)
S9237

>  <Name> (2,531)
Berberrubine

>  <Synonyms> (2,531)
Beroline, 9-Berberoline

>  <Target> (2,531)
Immunology & Inflammation related

>  <Form> (2,531)
Free Base

>  <CAS> (2,531)
15401-69-1

>  <URL> (2,531)
https://www.selleckchem.com/products/berberrubine.html

$$$$

csChFnd80/07282111202D

 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
   10.9117    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9000    7.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1090    4.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4440    6.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816    8.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7478    8.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1006    8.9860    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
   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
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  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> (2,532)
7426

>  <Formula> (2,532)
C19H28O12

>  <MolWeight> (2,532)
448.41842

>  <Cat> (2,532)
S9244

>  <Name> (2,532)
8-O-acetyl shanzhiside methyl ester

>  <Synonyms> (2,532)
Barlerin, ND01

>  <Target> (2,532)
others

>  <Form> (2,532)
Free Base

>  <CAS> (2,532)
57420-46-9

>  <URL> (2,532)
https://www.selleckchem.com/products/8-o-acetyl-shanzhiside-methyl-ester.html

$$$$

csChFnd80/07282111202D

 45 50  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    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
   15.7617    2.8000    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622   11.2000    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
   10.9119   11.2000    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
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 10  5  1  0  0  0  0
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  8  9  1  0  0  0  0
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 14 15  1  0  0  0  0
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 21 16  1  0  0  0  0
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 20 21  2  0  0  0  0
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 26 23  1  0  0  0  0
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 27 25  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 36  1  1  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 42 37  1  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
 40 43  1  0  0  0  0
 41 42  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (2,533)
7427

>  <Formula> (2,533)
C37H42N2O6

>  <MolWeight> (2,533)
610.73918

>  <Cat> (2,533)
S9247

>  <Name> (2,533)
Isoliensinine

>  <Synonyms> (2,533)
N/A

>  <Target> (2,533)
Immunology & Inflammation related

>  <Form> (2,533)
Free Base

>  <CAS> (2,533)
6817-41-0

>  <URL> (2,533)
https://www.selleckchem.com/products/isoliensinine.html

$$$$

csChFnd80/07282111202D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0930    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941    2.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3021    0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    2.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3045    2.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5074    0.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6689    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5084    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    0.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9319    2.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0812    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
  8 12  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 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 18  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,534)
7429

>  <Formula> (2,534)
C19H20O5

>  <MolWeight> (2,534)
328.3591

>  <Cat> (2,534)
S9264

>  <Name> (2,534)
Decursin

>  <Synonyms> (2,534)
N/A

>  <Target> (2,534)
Immunology & Inflammation related

>  <Form> (2,534)
Free Base

>  <CAS> (2,534)
5928-25-6

>  <URL> (2,534)
https://www.selleckchem.com/products/decursin.html

$$$$

csChFnd80/07282111202D

 81 88  0  0  0  0  0  0  0  0999 V2000
   13.3518   10.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3520    9.1265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5643    9.8265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8959    9.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7187   10.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8959   11.6592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1082   12.3594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5570   13.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2582   13.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0613   14.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6913   15.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2559   16.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1909   17.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8863   16.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9760   13.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1367   13.9700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0390   15.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,535)
7430

>  <Formula> (2,535)
C53H90O22

>  <MolWeight> (2,535)
1079.2685

>  <Cat> (2,535)
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>  <Name> (2,535)
Ginsenoside Rc

>  <Synonyms> (2,535)
N/A

>  <Target> (2,535)
Immunology & Inflammation related

>  <Form> (2,535)
Free Base

>  <CAS> (2,535)
11021-14-0

>  <URL> (2,535)
https://www.selleckchem.com/products/ginsenoside-rc.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,536)
7432

>  <Formula> (2,536)
C39H50O19

>  <MolWeight> (2,536)
822.8029

>  <Cat> (2,536)
S9269

>  <Name> (2,536)
Epmedin C

>  <Synonyms> (2,536)
Baohuoside VI

>  <Target> (2,536)
others

>  <Form> (2,536)
Free Base

>  <CAS> (2,536)
110642-44-9 (119760-73-5)

>  <URL> (2,536)
https://www.selleckchem.com/products/epmedin-c.html

$$$$

csChFnd80/07282111202D

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 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
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 65 60  1  0  0  0  0
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 65 69  1  6  0  0  0
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M  END
>  <Mol_ID> (2,537)
7434

>  <Formula> (2,537)
C45H76O19

>  <MolWeight> (2,537)
921.07354

>  <Cat> (2,537)
S9273

>  <Name> (2,537)
Timosaponin BII

>  <Synonyms> (2,537)
prototimosaponin AIII

>  <Target> (2,537)
others

>  <Form> (2,537)
Free Base

>  <CAS> (2,537)
136656-07-0

>  <URL> (2,537)
https://www.selleckchem.com/products/timosaponin-bii.html

$$$$

csChFnd80/07282111202D

 68 76  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,538)
7435

>  <Formula> (2,538)
C48H78O17

>  <MolWeight> (2,538)
927.12272

>  <Cat> (2,538)
S9278

>  <Name> (2,538)
Saikosaponin C

>  <Synonyms> (2,538)
N/A

>  <Target> (2,538)
Anti-infection

>  <Form> (2,538)
Free Base

>  <CAS> (2,538)
20736-08-7

>  <URL> (2,538)
https://www.selleckchem.com/products/saikosaponin-c.html

$$$$

csChFnd80/07282111202D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    3.5724    8.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    3.4457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6164    1.4368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0066    1.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751    7.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    2.0547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1866    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8552    5.5336    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
 10  5  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
  9 26  2  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
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  1  0  0  0
 18 23  1  1  0  0  0
 18 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,539)
7436

>  <Formula> (2,539)
C16H18O10

>  <MolWeight> (2,539)
370.30812

>  <Cat> (2,539)
S9296

>  <Name> (2,539)
Fraxin

>  <Synonyms> (2,539)
Fraxetin-8-O-glucoside

>  <Target> (2,539)
Immunology & Inflammation related/Anti-infec

>  <Form> (2,539)
Free Base

>  <CAS> (2,539)
524-30-1

>  <URL> (2,539)
https://www.selleckchem.com/products/fraxin.html

$$$$

csChFnd80/07282111202D

 82 90  0  0  0  0  0  0  0  0999 V2000
   15.7735   10.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.6381   13.3411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.4231   14.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6344   13.2292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2692   14.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2319   13.2649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2234   14.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4138   11.1499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4058   12.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2190   11.8696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2112   10.4720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0045   11.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9965   12.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7881    9.0917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3712    9.0983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,540)
7437

>  <Formula> (2,540)
C52H86O22

>  <MolWeight> (2,540)
1063.22604

>  <Cat> (2,540)
S9300

>  <Name> (2,540)
Methylprotodioscin

>  <Synonyms> (2,540)
N/A

>  <Target> (2,540)
Immunology & Inflammation related

>  <Form> (2,540)
Free Base

>  <CAS> (2,540)
54522-52-0

>  <URL> (2,540)
https://www.selleckchem.com/products/methylprotodioscin.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,541)
7438

>  <Formula> (2,541)
C57H92O28

>  <MolWeight> (2,541)
1225.32358

>  <Cat> (2,541)
S9304

>  <Name> (2,541)
Platycodin D

>  <Synonyms> (2,541)
N/A

>  <Target> (2,541)
Immunology & Inflammation related

>  <Form> (2,541)
Free Base

>  <CAS> (2,541)
58479-68-8

>  <URL> (2,541)
https://www.selleckchem.com/products/platycodin-d.html

$$$$

csChFnd80/07282111202D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,542)
7439

>  <Formula> (2,542)
C22H26N2O4

>  <MolWeight> (2,542)
382.45284

>  <Cat> (2,542)
S9306

>  <Name> (2,542)
Corynoxeine

>  <Synonyms> (2,542)
N/A

>  <Target> (2,542)
ERK

>  <Form> (2,542)
Free Base

>  <CAS> (2,542)
630-94-4

>  <URL> (2,542)
https://www.selleckchem.com/products/corynoxeine.html

$$$$

csChFnd80/07282111202D

 38 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,543)
7442

>  <Formula> (2,543)
C30H48O6

>  <MolWeight> (2,543)
504.69852

>  <Cat> (2,543)
S9386

>  <Name> (2,543)
Polygalacic acid

>  <Synonyms> (2,543)
N/A

>  <Target> (2,543)
others

>  <Form> (2,543)
Free Base

>  <CAS> (2,543)
22338-71-2

>  <URL> (2,543)
https://www.selleckchem.com/products/polygalacic-acid.html

$$$$

csChFnd80/07282111202D

 68 76  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,544)
7444

>  <Formula> (2,544)
C41H28O27

>  <MolWeight> (2,544)
952.64482

>  <Cat> (2,544)
S9396

>  <Name> (2,544)
Geraniin

>  <Synonyms> (2,544)
N/A

>  <Target> (2,544)
others

>  <Form> (2,544)
Free Base

>  <CAS> (2,544)
60976-49-0

>  <URL> (2,544)
https://www.selleckchem.com/products/geraniin.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,545)
7445

>  <Formula> (2,545)
C63H98O30

>  <MolWeight> (2,545)
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>  <Cat> (2,545)
S9433

>  <Name> (2,545)
Tubeimoside II

>  <Synonyms> (2,545)
Tubeimoside B

>  <Target> (2,545)
Immunology & Inflammation related

>  <Form> (2,545)
Free Base

>  <CAS> (2,545)
115810-12-3

>  <URL> (2,545)
https://www.selleckchem.com/products/tubeimoside-ii.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,546)
7446

>  <Formula> (2,546)
C50H83NO21

>  <MolWeight> (2,546)
1034.18812

>  <Cat> (2,546)
S9444

>  <Name> (2,546)
Tomatine

>  <Synonyms> (2,546)
lycopersicin

>  <Target> (2,546)
Anti-infection

>  <Form> (2,546)
Free Base

>  <CAS> (2,546)
17406-45-0

>  <URL> (2,546)
https://www.selleckchem.com/products/tomatine.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,547)
7449

>  <Formula> (2,547)
C11H16N4O4

>  <MolWeight> (2,547)
268.26914

>  <Cat> (2,547)
S9521

>  <Name> (2,547)
Pentostatin

>  <Synonyms> (2,547)
N/A

>  <Target> (2,547)
DNA/RNA synthesis

>  <Form> (2,547)
Free Base

>  <CAS> (2,547)
53910-25-1

>  <URL> (2,547)
https://www.selleckchem.com/products/pentostatin.html

$$$$

csChFnd80/07282111202D

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NOD-IN-1

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MDK19922

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NOD

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Free Base

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132819-92-2

>  <URL> (2,548)
https://www.selleckchem.com/products/nod-in-1-compound-4.html

$$$$

csChFnd80/07282111202D

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7455

>  <Formula> (2,549)
C30H37N7O2

>  <MolWeight> (2,549)
527.66048

>  <Cat> (2,549)
S0051

>  <Name> (2,549)
YKL 06-061

>  <Synonyms> (2,549)
N/A

>  <Target> (2,549)
SIK

>  <Form> (2,549)
Free Base

>  <CAS> (2,549)
2172617-15-9

>  <URL> (2,549)
https://www.selleckchem.com/products/ykl-06-061.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,550)
7456

>  <Formula> (2,550)
C22H23NO

>  <MolWeight> (2,550)
317.42412

>  <Cat> (2,550)
S0056

>  <Name> (2,550)
(E/Z)-BCI

>  <Synonyms> (2,550)
BCI, NSC 150117

>  <Target> (2,550)
phosphatase. Apoptosis related. ROS.

>  <Form> (2,550)
Free Base

>  <CAS> (2,550)
15982-84-0

>  <URL> (2,550)
https://www.selleckchem.com/products/dual-specificity-protein-phosphatase-1-6-In

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,551)
7458

>  <Formula> (2,551)
C23H21N7O

>  <MolWeight> (2,551)
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>  <Cat> (2,551)
S0067

>  <Name> (2,551)
GS-444217

>  <Synonyms> (2,551)
ASK1-IN-1

>  <Target> (2,551)
ASK

>  <Form> (2,551)
Free Base

>  <CAS> (2,551)
1262041-49-5

>  <URL> (2,551)
https://www.selleckchem.com/products/gs-444217.html

$$$$

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    9.7947    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2195    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
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M  END
>  <Mol_ID> (2,552)
7465

>  <Formula> (2,552)
C18H12ClNO3

>  <MolWeight> (2,552)
325.74578

>  <Cat> (2,552)
S0141

>  <Name> (2,552)
NQ301

>  <Synonyms> (2,552)
N/A

>  <Target> (2,552)
CD markers. Prostaglandin Receptor

>  <Form> (2,552)
Free Base

>  <CAS> (2,552)
130089-98-4

>  <URL> (2,552)
https://www.selleckchem.com/products/nq301.html

$$$$

csChFnd80/07282111202D

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  5  6  1  0  0  0  0
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 16 17  1  0  0  0  0
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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,553)
7468

>  <Formula> (2,553)
C17H11Br2NO2

>  <MolWeight> (2,553)
421.08274

>  <Cat> (2,553)
S0146

>  <Name> (2,553)
Broxaldine

>  <Synonyms> (2,553)
Brobenzoxaldine, AL307

>  <Target> (2,553)
anti-infection

>  <Form> (2,553)
Free Base

>  <CAS> (2,553)
3684-46-6

>  <URL> (2,553)
https://www.selleckchem.com/products/broxaldine.html

$$$$

csChFnd80/07282111202D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,554)
7469

>  <Formula> (2,554)
C14H10BrN3O2S

>  <MolWeight> (2,554)
364.2171

>  <Cat> (2,554)
S0147

>  <Name> (2,554)
KKL-10

>  <Synonyms> (2,554)
N/A

>  <Target> (2,554)
anti-infection

>  <Form> (2,554)
Free Base

>  <CAS> (2,554)
952849-76-2

>  <URL> (2,554)
https://www.selleckchem.com/products/kkl-10.html

$$$$

csChFnd80/07282111202D

 27 31  0  0  0  0  0  0  0  0999 V2000
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    3.2496    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    5.4171    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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M  END
>  <Mol_ID> (2,555)
7471

>  <Formula> (2,555)
C24H20N2O

>  <MolWeight> (2,555)
352.4284

>  <Cat> (2,555)
S0149

>  <Name> (2,555)
C-DIM5

>  <Synonyms> (2,555)
DIM-C-pPhOCH3

>  <Target> (2,555)
Nur77. apoptosis related

>  <Form> (2,555)
Free Base

>  <CAS> (2,555)
33985-68-1

>  <URL> (2,555)
https://www.selleckchem.com/products/c-dim5.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,556)
7475

>  <Formula> (2,556)
C16H15ClO2

>  <MolWeight> (2,556)
274.7421

>  <Cat> (2,556)
S0155

>  <Name> (2,556)
PDM-11

>  <Synonyms> (2,556)
N/A

>  <Target> (2,556)
AhR

>  <Form> (2,556)
Free Base

>  <CAS> (2,556)
1032508-03-4

>  <URL> (2,556)
https://www.selleckchem.com/products/pdm11.html

$$$$

csChFnd80/07282111202D

 24 26  0  0  0  0  0  0  0  0999 V2000
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Walrycin B

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anti-infection

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Free Base

>  <CAS> (2,557)
878419-78-4

>  <URL> (2,557)
https://www.selleckchem.com/products/walrycin-b.html

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csChFnd80/07282111202D

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GPR

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Free Base

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83797-69-7

>  <URL> (2,558)
https://www.selleckchem.com/products/gtpl5846.html

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csChFnd80/07282111202D

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S0289

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KIN1148

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N/A

>  <Target> (2,559)
anti-infection

>  <Form> (2,559)
Free Base

>  <CAS> (2,559)
1428729-56-9

>  <URL> (2,559)
https://www.selleckchem.com/products/kin1148.html

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csChFnd80/07282111202D

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C17H15NO2

>  <MolWeight> (2,560)
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>  <Cat> (2,560)
S0290

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SU5204

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N/A

>  <Target> (2,560)
VEGFR. HER2

>  <Form> (2,560)
Free Base

>  <CAS> (2,560)
186611-11-0

>  <URL> (2,560)
https://www.selleckchem.com/products/su5204.html

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csChFnd80/07282111202D

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MMP

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>  <CAS> (2,561)
869296-13-9

>  <URL> (2,561)
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M  END
>  <Mol_ID> (2,562)
7506

>  <Formula> (2,562)
C21H19ClN4O4

>  <MolWeight> (2,562)
426.85296

>  <Cat> (2,562)
S0433

>  <Name> (2,562)
Nucleozin

>  <Synonyms> (2,562)
N/A

>  <Target> (2,562)
anti-infection

>  <Form> (2,562)
Free Base

>  <CAS> (2,562)
341001-38-5

>  <URL> (2,562)
https://www.selleckchem.com/products/nucleozin.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,563)
7508

>  <Formula> (2,563)
C17H19F3N2O

>  <MolWeight> (2,563)
324.3407696

>  <Cat> (2,563)
S0464

>  <Name> (2,563)
AU1235

>  <Synonyms> (2,563)
N/A

>  <Target> (2,563)
MmpL3

>  <Form> (2,563)
Free Base

>  <CAS> (2,563)
1338780-86-1

>  <URL> (2,563)
https://www.selleckchem.com/products/au1235.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,564)
7509

>  <Formula> (2,564)
C60H90N6O14

>  <MolWeight> (2,564)
1119.3884

>  <Cat> (2,564)
S0467

>  <Name> (2,564)
Emodepside

>  <Synonyms> (2,564)
QHT06, BAY 44-4400, PF 1022-221

>  <Target> (2,564)
anti-infection. Potassium Channel

>  <Form> (2,564)
Free Base

>  <CAS> (2,564)
155030-63-0

>  <URL> (2,564)
https://www.selleckchem.com/products/qht06.html

$$$$

csChFnd80/07282111202D

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S0474

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Avacopan

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CCX168

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Immunology & Inflammation related

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Free Base

>  <CAS> (2,565)
1346623-17-3

>  <URL> (2,565)
https://www.selleckchem.com/products/avacopan-ccx168-.html

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csChFnd80/07282111202D

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7512

>  <Formula> (2,566)
C19H23N5O4

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S0494

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SM 324405

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N/A

>  <Target> (2,566)
TLR

>  <Form> (2,566)
Free Base

>  <CAS> (2,566)
677773-91-0

>  <URL> (2,566)
https://www.selleckchem.com/products/sm-324405.html

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7513

>  <Formula> (2,567)
C25H26F3N5O3

>  <MolWeight> (2,567)
501.5008496

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S0495

>  <Name> (2,567)
BI-671800

>  <Synonyms> (2,567)
AP-761, Cmpd A

>  <Target> (2,567)
Prostaglandin Receptor

>  <Form> (2,567)
Free Base

>  <CAS> (2,567)
1093108-50-9

>  <URL> (2,567)
https://www.selleckchem.com/products/ap-761-bi671800.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,568)
7517

>  <Formula> (2,568)
C20H34N4O4

>  <MolWeight> (2,568)
394.50836

>  <Cat> (2,568)
S0766

>  <Name> (2,568)
RHC 80267

>  <Synonyms> (2,568)
U-57908

>  <Target> (2,568)
AChR. COX. Phospholipase (e.g. PLA)

>  <Form> (2,568)
Free Base

>  <CAS> (2,568)
83654-05-1

>  <URL> (2,568)
https://www.selleckchem.com/products/rhc-80267.html

$$$$

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S0775

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IRAK4-IN-4

>  <Synonyms> (2,569)
N/A

>  <Target> (2,569)
IRAK, cGAS

>  <Form> (2,569)
Free Base

>  <CAS> (2,569)
1850276-58-2

>  <URL> (2,569)
https://www.selleckchem.com/products/irak4-in-4.html

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7522

>  <Formula> (2,570)
C20H11N3O3

>  <MolWeight> (2,570)
341.31964

>  <Cat> (2,570)
S0781

>  <Name> (2,570)
IQ 3

>  <Synonyms> (2,570)
N/A

>  <Target> (2,570)
JNK. NF-¦ÊB. TNF-¦Á. IL-6

>  <Form> (2,570)
Free Base

>  <CAS> (2,570)
312538-03-7

>  <URL> (2,570)
https://www.selleckchem.com/products/iq-3.html

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7528

>  <Formula> (2,571)
C26H30N6O3

>  <MolWeight> (2,571)
474.5548

>  <Cat> (2,571)
S0826

>  <Name> (2,571)
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>  <Synonyms> (2,571)
N/A

>  <Target> (2,571)
P2 Receptor. Interleukins

>  <Form> (2,571)
Free Base

>  <CAS> (2,571)
861393-28-4

>  <URL> (2,571)
https://www.selleckchem.com/products/a-740003.html

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7545

>  <Formula> (2,572)
C17H17N3O2S

>  <MolWeight> (2,572)
327.40078

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S1232

>  <Name> (2,572)
M1001

>  <Synonyms> (2,572)
N/A

>  <Target> (2,572)
HIF

>  <Form> (2,572)
Free Base

>  <CAS> (2,572)
874590-32-6

>  <URL> (2,572)
https://www.selleckchem.com/products/m1001.html

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C13H8O3

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Free Base

>  <CAS> (2,573)
1139-83-9

>  <URL> (2,573)
https://www.selleckchem.com/products/urolithin-b.html

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 12 13  1  0  0  0  0
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 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
  2 11  2  0  0  0  0
 19 20  1  0  0  0  0
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M  END
>  <Mol_ID> (2,574)
7555

>  <Formula> (2,574)
C22H23NO

>  <MolWeight> (2,574)
317.42412

>  <Cat> (2,574)
S2837

>  <Name> (2,574)
BCI

>  <Synonyms> (2,574)
(E)-BCI

>  <Target> (2,574)
phosphatase

>  <Form> (2,574)
Free Base

>  <CAS> (2,574)
1245792-51-1

>  <URL> (2,574)
https://www.selleckchem.com/products/bci.html

$$$$

csChFnd80/07282111202D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  2  8  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 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
 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
M  END
>  <Mol_ID> (2,575)
7556

>  <Formula> (2,575)
C18H16O3S

>  <MolWeight> (2,575)
312.38284

>  <Cat> (2,575)
S2937

>  <Name> (2,575)
SYP-5

>  <Synonyms> (2,575)
N/A

>  <Target> (2,575)
HIF

>  <Form> (2,575)
Free Base

>  <CAS> (2,575)
1384268-04-5

>  <URL> (2,575)
https://www.selleckchem.com/products/syp-5.html

$$$$

csChFnd80/07282111202D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
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  4 25  1  0  0  0  0
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  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
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  7 12  2  0  0  0  0
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M  END
>  <Mol_ID> (2,576)
7559

>  <Formula> (2,576)
C21H16F3N3O2

>  <MolWeight> (2,576)
399.3658496

>  <Cat> (2,576)
S2962

>  <Name> (2,576)
NP-G2-044

>  <Synonyms> (2,576)
N/A

>  <Target> (2,576)
Fascin

>  <Form> (2,576)
Free Base

>  <CAS> (2,576)
1807454-59-6

>  <URL> (2,576)
https://www.selleckchem.com/products/np-g2-044.html

$$$$

csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,577)
7576

>  <Formula> (2,577)
C10H18O

>  <MolWeight> (2,577)
154.24932

>  <Cat> (2,577)
S3009

>  <Name> (2,577)
Menthone

>  <Synonyms> (2,577)
N/A

>  <Target> (2,577)
DNA/RNA Synthesis

>  <Form> (2,577)
Free Base

>  <CAS> (2,577)
10458-14-7

>  <URL> (2,577)
https://www.selleckchem.com/products/menthone.html

$$$$

csChFnd80/07282111202D

 12 11  0  0  0  0  0  0  0  0999 V2000
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  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
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  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,578)
7583

>  <Formula> (2,578)
C7H13NO3S

>  <MolWeight> (2,578)
191.24802

>  <Cat> (2,578)
S3087

>  <Name> (2,578)
N-Acetyl-DL-methionine

>  <Synonyms> (2,578)
N/A

>  <Target> (2,578)
Glutathione

>  <Form> (2,578)
Free Base

>  <CAS> (2,578)
1115-47-5

>  <URL> (2,578)
https://www.selleckchem.com/products/n-acetyl-dl-methionine.html

$$$$

csChFnd80/07282111202D

 18 18  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  4  0  0  0
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 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,579)
7619

>  <Formula> (2,579)
C15H20O3

>  <MolWeight> (2,579)
248.3175

>  <Cat> (2,579)
S3218

>  <Name> (2,579)
Amiloxate

>  <Synonyms> (2,579)
Amiloxiate, Isoamyl Methoxycinnamate, Isopentyl 4-methoxycinnamate, Is

>  <Target> (2,579)
Anti-infection

>  <Form> (2,579)
Free Base

>  <CAS> (2,579)
71617-10-2

>  <URL> (2,579)
https://www.selleckchem.com/products/amiloxate.html

$$$$

csChFnd80/07282111202D

  9  8  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,580)
7626

>  <Formula> (2,580)
C4H11O4P

>  <MolWeight> (2,580)
154.101501

>  <Cat> (2,580)
S3312

>  <Name> (2,580)
Diethyl phosphate

>  <Synonyms> (2,580)
DEP, DPF, Diethyl phosphoric acid, diethyl hydrogen phosphate

>  <Target> (2,580)
Interleukins

>  <Form> (2,580)
Phosphate

>  <CAS> (2,580)
598-02-7

>  <URL> (2,580)
https://www.selleckchem.com/products/diethyl-phosphate.html

$$$$

csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0178    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    2.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.0154    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
    4.8496    2.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  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 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,581)
7627

>  <Formula> (2,581)
C7H7NO3

>  <MolWeight> (2,581)
153.13538

>  <Cat> (2,581)
S3313

>  <Name> (2,581)
Nudifloric Acid

>  <Synonyms> (2,581)
1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid

>  <Target> (2,581)
others

>  <Form> (2,581)
Free Base

>  <CAS> (2,581)
3719-45-7

>  <URL> (2,581)
https://www.selleckchem.com/products/nudifloric-acid.html

$$$$

csChFnd80/07282111202D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  3  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    2.7976    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
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    4.1003    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
  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
M  END
>  <Mol_ID> (2,582)
7659

>  <Formula> (2,582)
C7H9ClN2O

>  <MolWeight> (2,582)
172.61216

>  <Cat> (2,582)
S3346

>  <Name> (2,582)
1-Methylnicotinamide chloride

>  <Synonyms> (2,582)
1-MNA, 3-Carbamoyl-1-methylpyridin-1-ium chloride, Trigonellamide chlo

>  <Target> (2,582)
Prostaglandin Receptor

>  <Form> (2,582)
Chloride

>  <CAS> (2,582)
1005-24-9

>  <URL> (2,582)
https://www.selleckchem.com/products/1-methylnicotinamide-chloride.html

$$$$

csChFnd80/07282111202D

 11 11  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    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,583)
7666

>  <Formula> (2,583)
C7H7NO3

>  <MolWeight> (2,583)
153.13538

>  <Cat> (2,583)
S3355

>  <Name> (2,583)
3-Hydroxyanthranilic acid

>  <Synonyms> (2,583)
3-HAA, 3-HANA

>  <Target> (2,583)
PI3K, Akt, mTOR, NF-¦ÊB

>  <Form> (2,583)
Free Base

>  <CAS> (2,583)
548-93-6

>  <URL> (2,583)
https://www.selleckchem.com/products/3-hydroxyanthranilic-acid.html

$$$$

csChFnd80/07282111202D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,584)
7667

>  <Formula> (2,584)
C2H5O5P

>  <MolWeight> (2,584)
140.031861

>  <Cat> (2,584)
S3356

>  <Name> (2,584)
Phosphonoacetic acid

>  <Synonyms> (2,584)
PAA

>  <Target> (2,584)
Anti-infection. DNA/RNA Synthesis

>  <Form> (2,584)
Free Base

>  <CAS> (2,584)
4408-78-0

>  <URL> (2,584)
https://www.selleckchem.com/products/phosphonoacetic-acid.html

$$$$

csChFnd80/07282111202D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7659    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6156    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8281    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6156    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,585)
7668

>  <Formula> (2,585)
C18H34O2

>  <MolWeight> (2,585)
282.46136

>  <Cat> (2,585)
S3357

>  <Name> (2,585)
Elaidic acid

>  <Synonyms> (2,585)
N/A

>  <Target> (2,585)
apoptosis related. Ros

>  <Form> (2,585)
Free Base

>  <CAS> (2,585)
112-79-8

>  <URL> (2,585)
https://www.selleckchem.com/products/elaidic-acid.html

$$$$

csChFnd80/07282111202D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   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
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    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
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,586)
7674

>  <Formula> (2,586)
C8H8O3

>  <MolWeight> (2,586)
152.14732

>  <Cat> (2,586)
S3364

>  <Name> (2,586)
3-Hydroxyphenylacetic acid

>  <Synonyms> (2,586)
3-HPAA

>  <Target> (2,586)
Anti-infection

>  <Form> (2,586)
Free Base

>  <CAS> (2,586)
621-37-4

>  <URL> (2,586)
https://www.selleckchem.com/products/3-hydroxyphenylacetic-acid.html

$$$$

csChFnd80/07282111202D

 27 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1416    2.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816    3.2799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3792    4.4966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0050    4.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4740    3.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2969    4.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6892    4.1199    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.0815    3.9735    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.6839    4.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1145    6.0816    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.8355    5.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5451    7.3606    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3935    6.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429    2.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    5.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9486    5.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678    3.0171    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.4020    7.4122    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 16 23  2  0  0  0  0
  9  5  1  1  0  0  0
 11 14  1  1  0  0  0
 13 24  1  6  0  0  0
 12 25  1  6  0  0  0
M  END
>  <Mol_ID> (2,587)
7678

>  <Formula> (2,587)
C9H12N2Na2O12P2

>  <MolWeight> (2,587)
448.124842

>  <Cat> (2,587)
S3368

>  <Name> (2,587)
Uridine-5'-diphosphate disodium salt

>  <Synonyms> (2,587)
UDP disodium salt

>  <Target> (2,587)
P2 Receptor

>  <Form> (2,587)
Disodium salt

>  <CAS> (2,587)
27821-45-0

>  <URL> (2,587)
https://www.selleckchem.com/products/uridine-5-diphosphate-disodium-salt.html

$$$$

csChFnd80/07282111202D

 48 51  0  0  0  0  0  0  0  0999 V2000
   11.6342    4.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6342    5.9363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8453    6.6355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0544    5.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0544    4.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8468    3.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2360    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2360    5.9327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2443    3.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8468    2.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0645    1.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6396    1.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2717    3.8397    0.0000 S   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
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  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 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
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 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 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
  8 26  1  1  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  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  1  0  0  0  0
 35 31  2  0  0  0  0
 29 31  1  0  0  0  0
 33 36  1  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
 37 40  1  0  0  0  0
 30 41  1  0  0  0  0
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  2 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
>  <Mol_ID> (2,588)
7681

>  <Formula> (2,588)
C24H25N8O10PS4

>  <MolWeight> (2,588)
744.736661

>  <Cat> (2,588)
S4417

>  <Name> (2,588)
Ceftaroline Fosamil

>  <Synonyms> (2,588)
CX-0903, DSP-5990, PPI-0903, TAK-599, Teflaro, Zinforo

>  <Target> (2,588)
anti-infection

>  <Form> (2,588)
Free Base

>  <CAS> (2,588)
400827-46-5

>  <URL> (2,588)
https://www.selleckchem.com/products/ceftaroline-fosamil.html

$$$$

csChFnd80/07282111202D

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 36 40  1  0  0  0  0
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M  END
>  <Mol_ID> (2,589)
7690

>  <Formula> (2,589)
C42H80ClNO4

>  <MolWeight> (2,589)
698.5419

>  <Cat> (2,589)
S6908

>  <Name> (2,589)
DOTAP chloride

>  <Synonyms> (2,589)
1,2-Dioleoyl-3-trimethylammonium-propane chloride

>  <Target> (2,589)
others

>  <Form> (2,589)
Chloride

>  <CAS> (2,589)
132172-61-3

>  <URL> (2,589)
https://www.selleckchem.com/products/dotap-chloride.html

$$$$

csChFnd80/07282111202D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,590)
7692

>  <Formula> (2,590)
C21H19F2NO3

>  <MolWeight> (2,590)
371.3772664

>  <Cat> (2,590)
S6920

>  <Name> (2,590)
SEA0400

>  <Synonyms> (2,590)
N/A

>  <Target> (2,590)
Calcium Channel. Sodium Channel. ERK. p38 MA

>  <Form> (2,590)
Free Base

>  <CAS> (2,590)
223104-29-8

>  <URL> (2,590)
https://www.selleckchem.com/products/sea0400.html

$$$$

csChFnd80/07282111202D

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M  END
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>  <Cat> (2,591)
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>  <Target> (2,591)
AhR

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Free Base

>  <CAS> (2,591)
1227634-69-6

>  <URL> (2,591)
https://www.selleckchem.com/products/gnf351.html

$$$$

csChFnd80/07282111202D

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7697

>  <Formula> (2,592)
C21H23NO3

>  <MolWeight> (2,592)
337.41222

>  <Cat> (2,592)
S6934

>  <Name> (2,592)
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>  <Synonyms> (2,592)
N/A

>  <Target> (2,592)
TRP Channel. TLR

>  <Form> (2,592)
Free Base

>  <CAS> (2,592)
545395-94-6

>  <URL> (2,592)
https://www.selleckchem.com/products/amg-9810.html

$$$$

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7699

>  <Formula> (2,593)
C52H72N8O8

>  <MolWeight> (2,593)
937.17688

>  <Cat> (2,593)
S6949

>  <Name> (2,593)
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>  <Synonyms> (2,593)
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Galectin

>  <Form> (2,593)
Free Base

>  <CAS> (2,593)
286936-40-1

>  <URL> (2,593)
https://www.selleckchem.com/products/otx008.html

$$$$

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 27 28  1  0  0  0  0
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 27 32  2  0  0  0  0
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M  END
>  <Mol_ID> (2,594)
7705

>  <Formula> (2,594)
C26H28N6

>  <MolWeight> (2,594)
424.54072

>  <Cat> (2,594)
S6962

>  <Name> (2,594)
TPEN

>  <Synonyms> (2,594)
TPEDA

>  <Target> (2,594)
apoptosis related, NOS.

>  <Form> (2,594)
Free Base

>  <CAS> (2,594)
16858-02-9

>  <URL> (2,594)
https://www.selleckchem.com/products/tpen.html

$$$$

csChFnd80/07282111202D

 28 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,595)
7706

>  <Formula> (2,595)
C22H14FN5

>  <MolWeight> (2,595)
367.3784632

>  <Cat> (2,595)
S6963

>  <Name> (2,595)
APTO-253

>  <Synonyms> (2,595)
LOR-253, LT-253

>  <Target> (2,595)
c-Myc. KLF. Apoptosis related

>  <Form> (2,595)
Free Base

>  <CAS> (2,595)
916151-99-0

>  <URL> (2,595)
https://www.selleckchem.com/products/apto-253.html

$$$$

csChFnd80/07282111202D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,596)
7710

>  <Formula> (2,596)
C23H25FN2O3

>  <MolWeight> (2,596)
396.4546032

>  <Cat> (2,596)
S8919

>  <Name> (2,596)
LY-3381916

>  <Synonyms> (2,596)
IDO1-IN-5

>  <Target> (2,596)
IDO/TDO

>  <Form> (2,596)
Free Base

>  <CAS> (2,596)
2166616-75-5

>  <URL> (2,596)
https://www.selleckchem.com/products/ly-3381916.html

$$$$

csChFnd80/07282111202D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,597)
7711

>  <Formula> (2,597)
C20H24N2O5S

>  <MolWeight> (2,597)
404.47996

>  <Cat> (2,597)
S8930

>  <Name> (2,597)
MCC950

>  <Synonyms> (2,597)
CP-456773, CRID3

>  <Target> (2,597)
NLRP3

>  <Form> (2,597)
Free Base

>  <CAS> (2,597)
210826-40-7

>  <URL> (2,597)
https://www.selleckchem.com/products/mcc950.html

$$$$

csChFnd80/07282111202D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,598)
7713

>  <Formula> (2,598)
C18H21FN2O2

>  <MolWeight> (2,598)
316.3699432

>  <Cat> (2,598)
S8957

>  <Name> (2,598)
Navoximod

>  <Synonyms> (2,598)
GDC-0919, NLG-919

>  <Target> (2,598)
IDO/TDO

>  <Form> (2,598)
Free Base

>  <CAS> (2,598)
1402837-78-8

>  <URL> (2,598)
https://www.selleckchem.com/products/navoximod.html

$$$$

csChFnd80/07282111202D

 29 31  0  0  0  0  0  0  0  0999 V2000
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   12.3973    4.5969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.6097    6.6969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 23  3  1  1  0  0  0
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  8 11  1  0  0  0  0
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 16 17  1  0  0  0  0
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 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,599)
7723

>  <Formula> (2,599)
C25H42ClNO2

>  <MolWeight> (2,599)
424.05948

>  <Cat> (2,599)
S9669

>  <Name> (2,599)
U18666A

>  <Synonyms> (2,599)
U18

>  <Target> (2,599)
anti-infection

>  <Form> (2,599)
Free Base

>  <CAS> (2,599)
3039-71-2

>  <URL> (2,599)
https://www.selleckchem.com/products/u18666a.html

$$$$

csChFnd80/07282111202D

 20 21  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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    3.6289    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
  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
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 12 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,600)
7726

>  <Formula> (2,600)
C14H14O5S

>  <MolWeight> (2,600)
294.32296

>  <Cat> (2,600)
S9681

>  <Name> (2,600)
MSA-2

>  <Synonyms> (2,600)
N/A

>  <Target> (2,600)
STING

>  <Form> (2,600)
Free Base

>  <CAS> (2,600)
129425-81-6

>  <URL> (2,600)
https://www.selleckchem.com/products/msa-2.html

$$$$

csChFnd80/07282111202D

 23 27  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
 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
 14 20  1  0  0  0  0
 15 20  2  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
 21 22  2  0  0  0  0
  3 21  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,601)
7727

>  <Formula> (2,601)
C19H12N2O

>  <MolWeight> (2,601)
284.31138

>  <Cat> (2,601)
S9682

>  <Name> (2,601)
FICZ

>  <Synonyms> (2,601)
6-Formylindolo[3,2-b]carbazole

>  <Target> (2,601)
AhR

>  <Form> (2,601)
Free Base

>  <CAS> (2,601)
172922-91-7

>  <URL> (2,601)
https://www.selleckchem.com/products/ficz.html

$$$$

csChFnd80/07282111202D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.7324    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  2  0  0  0  0
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  5 24  1  0  0  0  0
  6 24  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  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
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
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 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,602)
7732

>  <Formula> (2,602)
C16H16N2O6

>  <MolWeight> (2,602)
332.30804

>  <Cat> (2,602)
S9699

>  <Name> (2,602)
Desidustat

>  <Synonyms> (2,602)
ZYAN1, ZYAN1-1001

>  <Target> (2,602)
HIF

>  <Form> (2,602)
Free Base

>  <CAS> (2,602)
1616690-16-4

>  <URL> (2,602)
https://www.selleckchem.com/products/desidustat.html

$$$$

csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0  0  0  0
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  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
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 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
  5  9  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,603)
7733

>  <Formula> (2,603)
C17H18O2

>  <MolWeight> (2,603)
254.32362

>  <Cat> (2,603)
S9700

>  <Name> (2,603)
Tapinarof

>  <Synonyms> (2,603)
GSK2894512, Benvitimod, WBI 1001, DHPS, DMVT 505

>  <Target> (2,603)
AhR. Apoptosis related

>  <Form> (2,603)
Free Base

>  <CAS> (2,603)
79338-84-4

>  <URL> (2,603)
https://www.selleckchem.com/products/tapinarof.html

$$$$

csChFnd80/07282111202D

 24 26  0  0  0  0  0  0  0  0999 V2000
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    3.7564    5.9262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,604)
7734

>  <Formula> (2,604)
C17H16N4O3

>  <MolWeight> (2,604)
324.33394

>  <Cat> (2,604)
S9701

>  <Name> (2,604)
HS-243

>  <Synonyms> (2,604)
N/A

>  <Target> (2,604)
IRAK

>  <Form> (2,604)
Free Base

>  <CAS> (2,604)
unknown

>  <URL> (2,604)
https://www.selleckchem.com/products/hs-243.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,605)
7742

>  <Formula> (2,605)
C17H15NO2

>  <MolWeight> (2,605)
265.3065

>  <Cat> (2,605)
S9730

>  <Name> (2,605)
CU-CPT9a

>  <Synonyms> (2,605)
N/A

>  <Target> (2,605)
TLR

>  <Form> (2,605)
Free Base

>  <CAS> (2,605)
2165340-32-7

>  <URL> (2,605)
https://www.selleckchem.com/products/cu-cpt9a.html

$$$$

csChFnd80/07282111202D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,606)
7745

>  <Formula> (2,606)
C18H26ClN3

>  <MolWeight> (2,606)
319.87214

>  <Cat> (2,606)
S6999

>  <Name> (2,606)
Chloroquine

>  <Synonyms> (2,606)
Aralen, CHQ, CQ

>  <Target> (2,606)
Autophagy

>  <Form> (2,606)
Free Base

>  <CAS> (2,606)
54-05-7

>  <URL> (2,606)
http://www.selleckchem.com/products/chloroquine.html

$$$$

csChFnd80/07282111202D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,607)
7750

>  <Formula> (2,607)
C22H25ClN2O9

>  <MolWeight> (2,607)
496.8949

>  <Cat> (2,607)
S5199

>  <Name> (2,607)
Oxytetracycline hydrochloride

>  <Synonyms> (2,607)
OTC, Oxycycin, Stevacin, Terramycin

>  <Target> (2,607)
Anti-infection

>  <Form> (2,607)
Hydrochloride

>  <CAS> (2,607)
2058-46-0

>  <URL> (2,607)
http://www.selleckchem.com/products/oxytetracycline-hydrochloride.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,608)
7752

>  <Formula> (2,608)
C18H19N3O3

>  <MolWeight> (2,608)
325.36176

>  <Cat> (2,608)
S9685

>  <Name> (2,608)
GSK620

>  <Synonyms> (2,608)
N/A

>  <Target> (2,608)
Epigenetic Reader Domain

>  <Form> (2,608)
Free Base

>  <CAS> (2,608)
2088410-46-0

>  <URL> (2,608)
http://www.selleckchem.com/products/gsk620.html

$$$$

csChFnd80/07282111202D

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   18.5228    5.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1008    7.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    4.3374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5502    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
    5.1253    2.9374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8749    4.7640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3378    5.0374    0.0000 C   0  0  0  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    4.3374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8749    2.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    3.6374    0.0000 C   0  0  0  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
    7.5502    5.7374    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
    2.5538    3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    3.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0088    5.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2152    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2869    5.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6989    5.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8329    6.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1108    5.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2449    6.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    3.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    1.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    1.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
 16  2  1  1  0  0  0
  3 25  2  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 28  2  0  0  0  0
  6 30  2  0  0  0  0
  7 33  1  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  1  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  1  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 23 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  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
 11 34  1  1  0  0  0
 12 35  1  6  0  0  0
 10 36  1  6  0  0  0
M  END
>  <Mol_ID> (2,609)
7758

>  <Formula> (2,609)
C25H34O8

>  <MolWeight> (2,609)
462.53266

>  <Cat> (2,609)
S5972

>  <Name> (2,609)
Hydrocortisone hemisuccinate

>  <Synonyms> (2,609)
A-hydrocort, Hydrocortisone 21-hemisuccinate

>  <Target> (2,609)
Interleukins

>  <Form> (2,609)
Hemisuccinate

>  <CAS> (2,609)
2203-97-6

>  <URL> (2,609)
http://www.selleckchem.com/products/hydrocortisone-hemisuccinate.html

$$$$

csChFnd80/07282111202D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  2  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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  1  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,610)
7759

>  <Formula> (2,610)
C16H14O3

>  <MolWeight> (2,610)
254.28056

>  <Cat> (2,610)
S5192

>  <Name> (2,610)
S-(+)-Ketoprofen

>  <Synonyms> (2,610)
Actron, (S)-Ketoprofen, Dexketoprofen

>  <Target> (2,610)
COX

>  <Form> (2,610)
Free Base

>  <CAS> (2,610)
22161-81-5

>  <URL> (2,610)
http://www.selleckchem.com/products/s-ketoprofen.html

$$$$

csChFnd80/07282111202D

 30 25  0  0  0  0  0  0  0  0999 V2000
    2.8000   15.1838    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.1838    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5936    4.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5936    1.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    4.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8060    4.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0413    5.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   13.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   12.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    5.6968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    1.4145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    3.5484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3812    2.1484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1297    4.2969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1297    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8611    2.1193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8611    3.5775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8060    3.5484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8060    2.1484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0574    4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3259    2.1193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3259    3.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    6.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5356    1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  3  1  1  0  0  0
  3 23  1  0  0  0  0
 18  4  1  6  0  0  0
 24  4  1  1  0  0  0
 20  5  1  1  0  0  0
  6 24  1  0  0  0  0
  6 26  1  0  0  0  0
 22  7  1  6  0  0  0
 23  8  1  6  0  0  0
  9 25  2  0  0  0  0
 19 15  1  6  0  0  0
 15 28  1  0  0  0  0
 21 16  1  6  0  0  0
 16 29  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
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  1  0  0  0
M  END
>  <Mol_ID> (2,611)
7760

>  <Formula> (2,611)
C14H36Cl2N2O12

>  <MolWeight> (2,611)
495.34784

>  <Cat> (2,611)
S5417

>  <Name> (2,611)
Spectinomycin dihydrochloride pentahydrate

>  <Synonyms> (2,611)
Trobicin, Spectinomycin hydrochloride hydrate

>  <Target> (2,611)
Anti-infection

>  <Form> (2,611)
Dihydrochloride pentahydrate

>  <CAS> (2,611)
22189-32-8

>  <URL> (2,611)
http://www.selleckchem.com/products/spectinomycin-dihydrochloride-pentahydrate.html

$$$$

csChFnd80/07282111202D

 36 37  0  0  0  0  0  0  0  0999 V2000
   13.6989    5.2629    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2615    4.6325    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.5689    6.5761    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4445    6.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    5.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8649    6.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4209    5.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9769    4.6914    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2704    6.5409    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1273    3.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    4.3374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5502    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
    5.1253    2.9374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8749    4.7640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8749    2.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    3.6374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1253    4.3374    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
    6.3602    0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    5.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    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
   10.0088    5.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0919    3.6374    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    5.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    2.2785    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
    6.3378    3.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8793    3.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    1.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
 16  4  1  6  0  0  0
 20  5  1  1  0  0  0
  6 26  2  0  0  0  0
  7 30  1  0  0  0  0
  8 32  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 25  1  0  0  0  0
 21 28  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 14 33  1  1  0  0  0
 15 34  1  6  0  0  0
 21 35  1  1  0  0  0
 13 36  1  6  0  0  0
M  END
>  <Mol_ID> (2,612)
7772

>  <Formula> (2,612)
C22H28FNa2O8P

>  <MolWeight> (2,612)
516.4046242

>  <Cat> (2,612)
S5956

>  <Name> (2,612)
Dexamethasone phosphate disodium

>  <Synonyms> (2,612)
DEX, Dexacort, Decadron, Dexair, Hexadrol, Maxidex, Dexamethasone 21-phosphate disodium salt

>  <Target> (2,612)
Glucocorticoid Receptor

>  <Form> (2,612)
Disodium

>  <CAS> (2,612)
2392-39-4

>  <URL> (2,612)
http://www.selleckchem.com/products/dexamethasone-phosphate-disodium.html

$$$$

csChFnd80/07282111202D

 40 44  0  0  0  0  0  0  0  0999 V2000
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   13.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  2  0  0  0  0
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M  END
>  <Mol_ID> (2,613)
7773

>  <Formula> (2,613)
C29H29ClN6O4

>  <MolWeight> (2,613)
561.03136

>  <Cat> (2,613)
S9786

>  <Name> (2,613)
BDTX-189

>  <Synonyms> (2,613)
N/A

>  <Target> (2,613)
EGFR

>  <Form> (2,613)
Free Base

>  <CAS> (2,613)
2414572-47-5

>  <URL> (2,613)
http://www.selleckchem.com/products/bdtx-189.html

$$$$

csChFnd80/07282111202D

 30 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,614)
7774

>  <Formula> (2,614)
C23H27FN2O4

>  <MolWeight> (2,614)
414.4698832

>  <Cat> (2,614)
S9684

>  <Name> (2,614)
GSK046

>  <Synonyms> (2,614)
iBET-BD2

>  <Target> (2,614)
Epigenetic Reader Domain

>  <Form> (2,614)
Free Base

>  <CAS> (2,614)
2474876-09-8

>  <URL> (2,614)
http://www.selleckchem.com/products/gsk046.html

$$$$

csChFnd80/07282111202D

 15 14  0  0  0  0  0  0  0  0999 V2000
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  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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M  END
>  <Mol_ID> (2,615)
7775

>  <Formula> (2,615)
C11H22O4

>  <MolWeight> (2,615)
218.28998

>  <Cat> (2,615)
S3499

>  <Name> (2,615)
Monocaprylin

>  <Synonyms> (2,615)
2,3-dihydroxypropyl octanoate, Monoctanoin, 1-Octanoyl-rac-glycerol

>  <Target> (2,615)
Anti-infection

>  <Form> (2,615)
Free Base

>  <CAS> (2,615)
26402-26-6

>  <URL> (2,615)
http://www.selleckchem.com/products/monocaprylin.html

$$$$

csChFnd80/07282111202D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,616)
7777

>  <Formula> (2,616)
C13H10N2O3S

>  <MolWeight> (2,616)
274.2951

>  <Cat> (2,616)
S4419

>  <Name> (2,616)
Ensulizole

>  <Synonyms> (2,616)
PBSA

>  <Target> (2,616)
ROS

>  <Form> (2,616)
Free Base

>  <CAS> (2,616)
27503-81-7

>  <URL> (2,616)
http://www.selleckchem.com/products/ensulizole.html

$$$$

csChFnd80/07282111202D

 36 37  0  0  0  0  0  0  0  0999 V2000
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 23 24  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 34  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 35  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (2,617)
7779

>  <Formula> (2,617)
C24H27Cl3FN5O3

>  <MolWeight> (2,617)
558.8602832

>  <Cat> (2,617)
S0711

>  <Name> (2,617)
Canertinib dihydrochloride

>  <Synonyms> (2,617)
CI-1033 dihydrochloride, PD-183805 dihydrochloride

>  <Target> (2,617)
EGFR

>  <Form> (2,617)
Dihydrochloride

>  <CAS> (2,617)
289499-45-2

>  <URL> (2,617)
http://www.selleckchem.com/products/canertinib-dihydrochloride.html

$$$$

csChFnd80/07282111202D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.4599    2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599    4.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7798    2.3751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0848    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    4.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7798    4.6402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6098    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    1.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    5.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6448    4.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6448    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849    0.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2899    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514    4.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3339    8.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    8.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403    5.5927    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  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 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 22  1  0  0  0  0
  2 23  1  6  0  0  0
M  END
>  <Mol_ID> (2,618)
7783

>  <Formula> (2,618)
C15H23N3O3S

>  <MolWeight> (2,618)
325.42642

>  <Cat> (2,618)
S6584

>  <Name> (2,618)
Amdinocillin

>  <Synonyms> (2,618)
Mecillinam, Coactin, FL 1060

>  <Target> (2,618)
Anti-infection

>  <Form> (2,618)
Free Base

>  <CAS> (2,618)
32887-01-7

>  <URL> (2,618)
http://www.selleckchem.com/products/amdinocillin.html

$$$$

csChFnd80/07282111202D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.4151    9.1880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   13.4703    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876    9.2365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    5.0365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2678    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628   14.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6927    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000   12.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876   14.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   10.6026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628   10.6365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    8.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4379    6.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    9.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669   10.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    9.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303   11.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8430    1.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0554    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3988   13.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    2.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4180    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4803    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2876   13.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6503    7.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 38  1  0  0  0  0
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  5 19  1  0  0  0  0
 27  6  1  6  0  0  0
 28  7  1  6  0  0  0
 30  8  1  6  0  0  0
 31  9  1  1  0  0  0
 10 32  2  0  0  0  0
 11 36  1  0  0  0  0
 12 39  1  0  0  0  0
 13 39  2  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 25  1  0  0  0  0
 15 34  1  0  0  0  0
 15 37  1  0  0  0  0
 16 33  1  0  0  0  0
 16 40  1  0  0  0  0
 17 37  1  0  0  0  0
 17 42  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  2  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 36  1  0  0  0  0
 32 35  1  0  0  0  0
 34 35  2  0  0  0  0
 35 39  1  0  0  0  0
 37 38  2  0  0  0  0
 38 41  1  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,619)
7788

>  <Formula> (2,619)
C25H29ClF3N5O9

>  <MolWeight> (2,619)
635.9740696

>  <Cat> (2,619)
S4488

>  <Name> (2,619)
Delafloxacin Meglumine

>  <Synonyms> (2,619)
ABT-492, RX-3341, WQ-3034, Baxdela

>  <Target> (2,619)
Anti-infection

>  <Form> (2,619)
Free Base

>  <CAS> (2,619)
352458-37-8

>  <URL> (2,619)
http://www.selleckchem.com/products/delafloxacin-meglumine.html

$$$$

csChFnd80/07282111202D

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.4445    7.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8649    8.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    5.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5502    4.2920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3378    3.5920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1253    4.2920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8749    6.1185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3378    6.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8749    3.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    3.5825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1253    5.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    7.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  1  1  6  0  0  0
  2 19  2  0  0  0  0
  3 23  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
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  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
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  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  1  0  0  0
 15 18  2  0  0  0  0
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 16 22  2  0  0  0  0
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 19 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
  6 25  1  1  0  0  0
  7 26  1  6  0  0  0
  5 27  1  6  0  0  0
 18 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,620)
7789

>  <Formula> (2,620)
C22H30O3

>  <MolWeight> (2,620)
342.4718

>  <Cat> (2,620)
S5738

>  <Name> (2,620)
Megestrol

>  <Synonyms> (2,620)
Megace

>  <Target> (2,620)
Estrogen/progestogen Receptor

>  <Form> (2,620)
Free Base

>  <CAS> (2,620)
3562-63-8

>  <URL> (2,620)
http://www.selleckchem.com/products/megestrol.html

$$$$

csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2151    0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3693    2.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,621)
7792

>  <Formula> (2,621)
C11H13N5O

>  <MolWeight> (2,621)
231.25382

>  <Cat> (2,621)
S0316

>  <Name> (2,621)
MPO-IN-28

>  <Synonyms> (2,621)
N/A

>  <Target> (2,621)
Peroxidases

>  <Form> (2,621)
Free Base

>  <CAS> (2,621)
37836-90-1

>  <URL> (2,621)
http://www.selleckchem.com/products/mpo-in-28.html

$$$$

csChFnd80/07282111202D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.5124    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    6.5748    5.9249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    3.1249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1873    4.2001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873    6.6249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    6.8126    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3997    4.9001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997    7.3250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.7125    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
    8.4873    5.4125    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
    9.6997    6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,622)
7800

>  <Formula> (2,622)
C8BrF17

>  <MolWeight> (2,622)
498.9624544

>  <Cat> (2,622)
S3501

>  <Name> (2,622)
Perflubron

>  <Synonyms> (2,622)
1-Bromoperfluorooctane, Perfluorooctyl bromide, Oxygent, PFOB

>  <Target> (2,622)
Immunology & Inflammation related

>  <Form> (2,622)
Free Base

>  <CAS> (2,622)
423-55-2

>  <URL> (2,622)
http://www.selleckchem.com/products/perflubron.html

$$$$

csChFnd80/07282111202D

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 11 12  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  6  0  0  0
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 31 32  1  0  0  0  0
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 34 27  2  0  0  0  0
 31 28  2  0  0  0  0
 29 35  2  0  0  0  0
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 39 40  2  0  0  0  0
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 30 36  1  0  0  0  0
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M  END
>  <Mol_ID> (2,623)
7807

>  <Formula> (2,623)
C32H28F3N5O4

>  <MolWeight> (2,623)
603.5910296

>  <Cat> (2,623)
S8682

>  <Name> (2,623)
AMG 487

>  <Synonyms> (2,623)
N/A

>  <Target> (2,623)
CXCR

>  <Form> (2,623)
Free Base

>  <CAS> (2,623)
473719-41-4

>  <URL> (2,623)
http://www.selleckchem.com/products/amg-487.html

$$$$

csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.0000    0.0000 O   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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  2 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
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M  END
>  <Mol_ID> (2,624)
7809

>  <Formula> (2,624)
C13H9BrO3

>  <MolWeight> (2,624)
293.11276

>  <Cat> (2,624)
S0764

>  <Name> (2,624)
AKR1C1-IN-1

>  <Synonyms> (2,624)
N/A

>  <Target> (2,624)
AKR1C

>  <Form> (2,624)
Free Base

>  <CAS> (2,624)
4906-68-7

>  <URL> (2,624)
http://www.selleckchem.com/products/akr1c1-in-1.html

$$$$

csChFnd80/07282111202D

 38 43  0  0  0  0  0  0  0  0999 V2000
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    8.4359    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
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 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
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 18 24  1  6  0  0  0
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 21 22  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 25 26  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
>  <Mol_ID> (2,625)
7812

>  <Formula> (2,625)
C28H35FO7

>  <MolWeight> (2,625)
502.5717032

>  <Cat> (2,625)
S5671

>  <Name> (2,625)
Amcinonide

>  <Synonyms> (2,625)
Cyclocort, CL-34699

>  <Target> (2,625)
NOS

>  <Form> (2,625)
Free Base

>  <CAS> (2,625)
51022-69-6

>  <URL> (2,625)
http://www.selleckchem.com/products/amcinonide.html

$$$$

csChFnd80/07282111202D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    6.3376    2.2372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1252    2.9372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8746    4.7638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3376    5.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8746    2.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252    4.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    2.2277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6916    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500    5.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    3.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4443    6.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    2.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2865    5.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0141    7.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4205    5.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3376    3.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144    1.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976    1.5499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793    3.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 23  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
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 19 24  3  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
  7 27  1  6  0  0  0
  6 26  1  1  0  0  0
  5 28  1  6  0  0  0
 12 29  1  1  0  0  0
M  END
>  <Mol_ID> (2,626)
7815

>  <Formula> (2,626)
C22H28O3

>  <MolWeight> (2,626)
340.45592

>  <Cat> (2,626)
S5785

>  <Name> (2,626)
Norethindrone acetate

>  <Synonyms> (2,626)
19-Norethindrone acetate, NA

>  <Target> (2,626)
Estrogen/progestogen Receptor

>  <Form> (2,626)
Free Base

>  <CAS> (2,626)
51-98-9

>  <URL> (2,626)
http://www.selleckchem.com/products/norethindrone-acetate.html

$$$$

csChFnd80/07282111202D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.8092    7.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    6.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    8.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4210    7.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8430    5.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    5.6968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5503    4.2968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3379    3.5969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1254    4.2968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    6.1234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3379    6.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254    5.6968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    3.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    3.5873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6920    4.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5503    7.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402    2.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0090    6.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    4.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    1.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    6.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6990    6.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8330    7.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379    4.9969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    2.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    2.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
 13  2  1  1  0  0  0
  3 21  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  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
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  6  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 23 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
  9 31  1  1  0  0  0
 10 32  1  6  0  0  0
  8 33  1  6  0  0  0
M  END
>  <Mol_ID> (2,627)
7819

>  <Formula> (2,627)
C24H32O6

>  <MolWeight> (2,627)
416.50728

>  <Cat> (2,627)
S5973

>  <Name> (2,627)
Methylprednisolone Acetate

>  <Synonyms> (2,627)
NSC-19987 acetate, Medrol acetate

>  <Target> (2,627)
Glucocorticoid Receptor

>  <Form> (2,627)
Free Base

>  <CAS> (2,627)
53-36-1

>  <URL> (2,627)
http://www.selleckchem.com/products/methylprednisolone-acetate.html

$$$$

csChFnd80/07282111202D

 40 42  0  0  0  0  0  0  0  0999 V2000
   10.1311    6.2801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    3.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6270    1.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9330    2.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2836    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    4.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    6.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9209    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4961    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    5.8475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9540    5.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1311    4.0149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3879    5.8533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3879    4.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0866    5.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0866    4.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    2.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470    6.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592    7.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    7.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    8.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    7.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9209    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1334   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1334   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4961    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4961    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2836    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2836    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4961    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 31  1  0  0  0  0
  6 34  1  0  0  0  0
  7 34  2  0  0  0  0
 12  8  1  1  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
 15  9  1  1  0  0  0
  9 20  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 16  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,628)
7822

>  <Formula> (2,628)
C29H38N4O6S

>  <MolWeight> (2,628)
570.70022

>  <Cat> (2,628)
S4979

>  <Name> (2,628)
Procaine penicillin G

>  <Synonyms> (2,628)
PGP, Penicillin G Procaine, Bicillin C-R

>  <Target> (2,628)
Anti-infection

>  <Form> (2,628)
Free Base

>  <CAS> (2,628)
54-35-3

>  <URL> (2,628)
http://www.selleckchem.com/products/procaine-penicillin-g.html

$$$$

csChFnd80/07282111202D

 30 32  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
 15 18  1  0  0  0  0
  8 11  1  0  0  0  0
  1 10  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 23 24  1  0  0  0  0
 27 30  1  0  0  0  0
 20 23  1  0  0  0  0
  4 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,629)
7823

>  <Formula> (2,629)
C22H24Cl2N2O4

>  <MolWeight> (2,629)
451.34296

>  <Cat> (2,629)
S0706

>  <Name> (2,629)
ISRIB

>  <Synonyms> (2,629)
N/A

>  <Target> (2,629)
eIF

>  <Form> (2,629)
Free Base

>  <CAS> (2,629)
548470-11-7

>  <URL> (2,629)
http://www.selleckchem.com/products/isrib.html

$$$$

csChFnd80/07282111202D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.0830    8.1731    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.4950    8.4225    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.9071    8.6719    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    5.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    6.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7712    8.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9490    7.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2170    8.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4650    7.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2621    9.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7730    7.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6276    9.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9234    7.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0411    9.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7280    7.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0861    9.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    3.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    1.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740    6.4053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    7.5393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1977    5.2661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5370    7.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6710    7.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
 22  5  1  6  0  0  0
 23  6  1  6  0  0  0
  7 26  1  0  0  0  0
 24 17  1  1  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
 19 27  2  0  0  0  0
 19 31  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,630)
7826

>  <Formula> (2,630)
C10H16N5O13P3

>  <MolWeight> (2,630)
507.181023

>  <Cat> (2,630)
S5260

>  <Name> (2,630)
ATP

>  <Synonyms> (2,630)
Adenosine-Triphosphate, Adenosine 5'-triphosphate

>  <Target> (2,630)
Immunology & Inflammation related

>  <Form> (2,630)
Free Base

>  <CAS> (2,630)
56-65-5

>  <URL> (2,630)
http://www.selleckchem.com/products/atp.html

$$$$

csChFnd80/07282111202D

 23 22  0  0  0  0  0  0  0  0999 V2000
   10.0192    2.9731    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    2.2398    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8310    1.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2274    2.2755    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7146    4.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3194    1.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7560    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    5.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    4.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    2.9675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    3.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332    5.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7829    3.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5930    1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    5.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    2.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616    4.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 14  1  0  0  0  0
  3 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 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> (2,631)
7831

>  <Formula> (2,631)
C13H18N3NaO5S

>  <MolWeight> (2,631)
351.35389

>  <Cat> (2,631)
S4435

>  <Name> (2,631)
Metamizole sodium hydrate

>  <Synonyms> (2,631)
Dipyrone sodium hydrate

>  <Target> (2,631)
COX

>  <Form> (2,631)
Sodium hydrate

>  <CAS> (2,631)
5907-38-0

>  <URL> (2,631)
http://www.selleckchem.com/products/metamizole-sodium-hydrate.html

$$$$

csChFnd80/07282111202D

 19 22  0  0  0  0  0  0  0  0999 V2000
    6.8894    4.1699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    4.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8533    3.0408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8146    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3897    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616    0.2628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0575    2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    1.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    3.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    5.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806    5.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    4.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    3.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
  4  6  2  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 14 18  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,632)
7836

>  <Formula> (2,632)
C13H8N4OS

>  <MolWeight> (2,632)
268.29382

>  <Cat> (2,632)
S9668

>  <Name> (2,632)
PKR-IN-C16

>  <Synonyms> (2,632)
imoxin, C16, Imidazolo-oxindole PKR inhibitor C16

>  <Target> (2,632)
PKR

>  <Form> (2,632)
Free Base

>  <CAS> (2,632)
608512-97-6

>  <URL> (2,632)
http://www.selleckchem.com/products/pkr-in-c16.html

$$$$

csChFnd80/07282111202D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.0484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    6.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    4.9481    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7322    4.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    4.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
  1 10  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  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,633)
7837

>  <Formula> (2,633)
C17H20N2S

>  <MolWeight> (2,633)
284.4191

>  <Cat> (2,633)
S5196

>  <Name> (2,633)
Promethazine

>  <Synonyms> (2,633)
N/A

>  <Target> (2,633)
Histamine Receptor

>  <Form> (2,633)
Free Base

>  <CAS> (2,633)
60-87-7

>  <URL> (2,633)
http://www.selleckchem.com/products/promethazine.html

$$$$

csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,634)
7838

>  <Formula> (2,634)
C14H12O3

>  <MolWeight> (2,634)
228.24328

>  <Cat> (2,634)
S3168

>  <Name> (2,634)
cis-Resveratrol

>  <Synonyms> (2,634)
cis-RESV, cRes, (Z)-Resveratrol

>  <Target> (2,634)
Nrf2

>  <Form> (2,634)
Free Base

>  <CAS> (2,634)
61434-67-1

>  <URL> (2,634)
http://www.selleckchem.com/products/cis-resveratrol.html

$$$$

csChFnd80/07282111202D

 16 18  0  0  0  0  0  0  0  0999 V2000
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    3.7497    2.5108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,635)
7841

>  <Formula> (2,635)
C14H12N2

>  <MolWeight> (2,635)
208.25848

>  <Cat> (2,635)
S3589

>  <Name> (2,635)
Bendazol

>  <Synonyms> (2,635)
2-Benzylbenzimidazole, Dibazol, Dibazole, Bendazole, Tromasedan

>  <Target> (2,635)
NOS

>  <Form> (2,635)
Free Base

>  <CAS> (2,635)
621-72-7

>  <URL> (2,635)
http://www.selleckchem.com/products/bendazol.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,636)
7849

>  <Formula> (2,636)
C25H24N2O4S

>  <MolWeight> (2,636)
448.53406

>  <Cat> (2,636)
S0821

>  <Name> (2,636)
Pamicogrel

>  <Synonyms> (2,636)
KBT3022

>  <Target> (2,636)
COX

>  <Form> (2,636)
Free Base

>  <CAS> (2,636)
101001-34-7

>  <URL> (2,636)
http://www.selleckchem.com/products/pamicogrel.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,637)
7858

>  <Formula> (2,637)
C29H32Cl2N2O5S

>  <MolWeight> (2,637)
591.54578

>  <Cat> (2,637)
S6988

>  <Name> (2,637)
Lusutrombopag

>  <Synonyms> (2,637)
Mulpleta, S-888711

>  <Target> (2,637)
TpoR

>  <Form> (2,637)
Free Base

>  <CAS> (2,637)
1110766-97-6

>  <URL> (2,637)
http://www.selleckchem.com/products/lusutrombopag.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,638)
7863

>  <Formula> (2,638)
C19H28N4O3

>  <MolWeight> (2,638)
360.45062

>  <Cat> (2,638)
S2959

>  <Name> (2,638)
LY255283

>  <Synonyms> (2,638)
N/A

>  <Target> (2,638)
LTR

>  <Form> (2,638)
Free Base

>  <CAS> (2,638)
117690-79-6

>  <URL> (2,638)
http://www.selleckchem.com/products/ly255283.html

$$$$

csChFnd80/07282111202D

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 22 24  1  0  0  0  0
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 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
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M  END
>  <Mol_ID> (2,639)
7867

>  <Formula> (2,639)
C28H29FIN5O5S

>  <MolWeight> (2,639)
693.5282332

>  <Cat> (2,639)
S4484

>  <Name> (2,639)
Trametinib DMSO solvate

>  <Synonyms> (2,639)
GSK1120212, JTP-74057, Mekinist

>  <Target> (2,639)
MEK

>  <Form> (2,639)
Free Base

>  <CAS> (2,639)
1187431-43-1

>  <URL> (2,639)
http://www.selleckchem.com/products/trametinib-dmso-solvate.html

$$$$

csChFnd80/07282111202D

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 40 44  2  0  0  0  0
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 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,640)
7870

>  <Formula> (2,640)
C30H28Br2N2Na2O9

>  <MolWeight> (2,640)
766.33886

>  <Cat> (2,640)
S5786

>  <Name> (2,640)
Bromfenac sodium hydrate

>  <Synonyms> (2,640)
Bromsite, Bromday, Prolensa, Xibrom

>  <Target> (2,640)
COX

>  <Form> (2,640)
Sodium hydrate

>  <CAS> (2,640)
120638-55-3

>  <URL> (2,640)
http://www.selleckchem.com/products/bromfenac-sodium-hydrate.html

$$$$

csChFnd80/07282111202D

 63 62  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,641)
7875

>  <Formula> (2,641)
C57H104O6

>  <MolWeight> (2,641)
885.43206

>  <Cat> (2,641)
S3590

>  <Name> (2,641)
Triolein

>  <Synonyms> (2,641)
N/A

>  <Target> (2,641)
MMP

>  <Form> (2,641)
Free Base

>  <CAS> (2,641)
122-32-7

>  <URL> (2,641)
http://www.selleckchem.com/products/triolein.html

$$$$

csChFnd80/07282111202D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    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> (2,642)
7880

>  <Formula> (2,642)
C23H28O6

>  <MolWeight> (2,642)
400.46482

>  <Cat> (2,642)
S5489

>  <Name> (2,642)
Prednisone acetate

>  <Synonyms> (2,642)
Betapar, Cortan, Deltasone, Fernisone, Meticorten, Prednisone 21-acetate

>  <Target> (2,642)
Glucocorticoid Receptor

>  <Form> (2,642)
Free Base

>  <CAS> (2,642)
125-10-0

>  <URL> (2,642)
http://www.selleckchem.com/products/prednisone-acetate.html

$$$$

csChFnd80/07282111202D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4849    5.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697    2.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    7.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    9.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    1.5049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4017    2.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4017    3.6049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9733    1.6511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6143    4.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8267    2.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213    0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    4.7088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8267    3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6502    0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    5.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5012    5.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    7.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654    6.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    8.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 25  1  0  0  0  0
 16  2  1  1  0  0  0
  3 15  2  0  0  0  0
  4 25  2  0  0  0  0
  5 27  1  0  0  0  0
  7  6  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  6  0  0  0
 10 14  1  0  0  0  0
 10 22  1  6  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  6  0  0  0
 18 24  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,643)
7881

>  <Formula> (2,643)
C22H34O5

>  <MolWeight> (2,643)
378.50236

>  <Cat> (2,643)
S4436

>  <Name> (2,643)
Pleuromutilin

>  <Synonyms> (2,643)
Drosophilin B, Mutilin 14-glycolate

>  <Target> (2,643)
Anti-infection

>  <Form> (2,643)
Free Base

>  <CAS> (2,643)
125-65-5

>  <URL> (2,643)
http://www.selleckchem.com/products/pleuromutilin.html

$$$$

csChFnd80/07282111202D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   13.3000    0.0000 O   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
    3.6373    4.9000    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
    3.6373    6.3000    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    2.8000    0.0000 C   0  0  1  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    2.1000    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    9.1000    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
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2747   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 11  5  1  6  0  0  0
  6  9  1  0  0  0  0
  6 10  1  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 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  2  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,644)
7886

>  <Formula> (2,644)
C21H25ClN2O3

>  <MolWeight> (2,644)
388.8878

>  <Cat> (2,644)
S5864

>  <Name> (2,644)
Levocetirizine

>  <Synonyms> (2,644)
LCZ, (R)-Cetirizine

>  <Target> (2,644)
Histamine Receptor

>  <Form> (2,644)
Free Base

>  <CAS> (2,644)
130018-77-8

>  <URL> (2,644)
http://www.selleckchem.com/products/levocetirizine.html

$$$$

csChFnd80/07282111202D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.7325    0.0484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3642    6.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3642    0.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5725    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5725    2.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    7.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5201    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1560    4.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1560    2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3642    5.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3642    2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 28  2  0  0  0  0
  5 29  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  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
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,645)
7891

>  <Formula> (2,645)
C23H23NO4S

>  <MolWeight> (2,645)
409.49802

>  <Cat> (2,645)
S3913

>  <Name> (2,645)
Pimethixene maleate

>  <Synonyms> (2,645)
Pimetixene maleate

>  <Target> (2,645)
5-HT Receptor

>  <Form> (2,645)
Maleate

>  <CAS> (2,645)
13187-06-9

>  <URL> (2,645)
http://www.selleckchem.com/products/pimethixene-maleate.html

$$$$

csChFnd80/07282111202D

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.7383    2.8220    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    6.8949    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0526    4.6371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2229    0.6509    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3216    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8545    0.7492    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5482    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    3.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    7.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647    0.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7212    2.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3216    5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    6.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7212    4.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8755    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0526    2.3719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3095    4.2102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3095    2.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0081    4.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0081    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4852    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    4.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9806    5.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    5.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025    7.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4512    7.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1756    5.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    2.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    3.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 14 11  1  1  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 17 12  1  1  0  0  0
 12 22  1  0  0  0  0
 13 24  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 17 18  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  1  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
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,646)
7895

>  <Formula> (2,646)
C19H18Cl2N3NaO6S

>  <MolWeight> (2,646)
510.32349

>  <Cat> (2,646)
S5969

>  <Name> (2,646)
Dicloxacillin Sodium hydrate

>  <Synonyms> (2,646)
DLX, Dycill, Dynapen, Pathocil

>  <Target> (2,646)
P450 (e.g. CYP17)

>  <Form> (2,646)
Sodium hydrate

>  <CAS> (2,646)
13412-64-1

>  <URL> (2,646)
http://www.selleckchem.com/products/dicloxacillin-sodium-hydrate.html

$$$$

csChFnd80/07282111202D

 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
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 16  1  1  1  0  0  0
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 15  2  1  6  0  0  0
 19  3  1  6  0  0  0
 21  4  1  6  0  0  0
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 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> (2,647)
7899

>  <Formula> (2,647)
C37H45NO12

>  <MolWeight> (2,647)
695.7527

>  <Cat> (2,647)
S4425

>  <Name> (2,647)
Rifamycin S

>  <Synonyms> (2,647)
N/A

>  <Target> (2,647)
Anti-infection

>  <Form> (2,647)
Free Base

>  <CAS> (2,647)
13553-79-2

>  <URL> (2,647)
http://www.selleckchem.com/products/rifamycin-s.html

$$$$

csChFnd80/07282111202D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.5016    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2378    2.0364    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619    5.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    4.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378    5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    3.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    4.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    2.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837    5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837    2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522    4.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  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
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,648)
7900

>  <Formula> (2,648)
C11H16ClNOS

>  <MolWeight> (2,648)
245.76884

>  <Cat> (2,648)
S0713

>  <Name> (2,648)
S107 hydrochloride

>  <Synonyms> (2,648)
N/A

>  <Target> (2,648)
FKBP

>  <Form> (2,648)
Hydrochloride

>  <CAS> (2,648)
1357476-46-0

>  <URL> (2,648)
http://www.selleckchem.com/products/s107-hydrochloride.html

$$$$

csChFnd80/07282111202D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8360    2.7951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3835    1.3923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5336    1.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384    4.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    3.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793    3.3163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6350    0.6913    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
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 15 16  2  0  0  0  0
  5 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,649)
7915

>  <Formula> (2,649)
C9H8N3NaO2S2

>  <MolWeight> (2,649)
277.29849

>  <Cat> (2,649)
S5963

>  <Name> (2,649)
Sulfathiazole sodium

>  <Synonyms> (2,649)
N/A

>  <Target> (2,649)
Anti-infection

>  <Form> (2,649)
Sodium

>  <CAS> (2,649)
144-74-1

>  <URL> (2,649)
http://www.selleckchem.com/products/sulfathiazole-sodium.html

$$$$

csChFnd80/07282111202D

 42 46  0  0  0  0  0  0  0  0999 V2000
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    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 N   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    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    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
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M  END
>  <Mol_ID> (2,650)
7916

>  <Formula> (2,650)
C32H37N7O3

>  <MolWeight> (2,650)
567.68128

>  <Cat> (2,650)
S8393

>  <Name> (2,650)
HG-9-91-01

>  <Synonyms> (2,650)
SIK inhibitor 1

>  <Target> (2,650)
SIK

>  <Form> (2,650)
Free Base

>  <CAS> (2,650)
1456858-58-4

>  <URL> (2,650)
http://www.selleckchem.com/products/hg-9-91-01.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,651)
7918

>  <Formula> (2,651)
C38H59FO6

>  <MolWeight> (2,651)
630.8698632

>  <Cat> (2,651)
S5184

>  <Name> (2,651)
Dexamethasone palmitate

>  <Synonyms> (2,651)
DXP

>  <Target> (2,651)
Glucocorticoid Receptor

>  <Form> (2,651)
Free Base

>  <CAS> (2,651)
14899-36-6

>  <URL> (2,651)
http://www.selleckchem.com/products/dexamethasone-palmitate.html

$$$$

csChFnd80/07282111202D

 45 46  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,652)
7919

>  <Formula> (2,652)
C22H45N5O17S

>  <MolWeight> (2,652)
683.681

>  <Cat> (2,652)
S5330

>  <Name> (2,652)
Amikacin Sulfate Salt

>  <Synonyms> (2,652)
BAY 41-6551 sulfate

>  <Target> (2,652)
Anti-infection

>  <Form> (2,652)
Sulfate Salt

>  <CAS> (2,652)
149022-22-0

>  <URL> (2,652)
http://www.selleckchem.com/products/amikacin-sulfate-salt.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,653)
7922

>  <Formula> (2,653)
C8H22N4O4S

>  <MolWeight> (2,653)
270.34968

>  <Cat> (2,653)
S2961

>  <Name> (2,653)
GC7 Sulfate

>  <Synonyms> (2,653)
N1-guanyl-1,7-diaminoheptane Sulfate

>  <Target> (2,653)
DNA/RNA Synthesis

>  <Form> (2,653)
Sulfate

>  <CAS> (2,653)
150417-90-6

>  <URL> (2,653)
http://www.selleckchem.com/products/gc7-sulfate.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,654)
7924

>  <Formula> (2,654)
C26H25N5O

>  <MolWeight> (2,654)
423.5096

>  <Cat> (2,654)
S3231

>  <Name> (2,654)
UCB-9260

>  <Synonyms> (2,654)
N/A

>  <Target> (2,654)
TNF-alpha

>  <Form> (2,654)
Free Base

>  <CAS> (2,654)
1515888-53-5

>  <URL> (2,654)
http://www.selleckchem.com/products/ucb-9260.html

$$$$

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C205H340N60O53

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LL37 (Human cathelicidin)

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Ropocamptide

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Anti-infection

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Free Base

>  <CAS> (2,655)
154947-66-7

>  <URL> (2,655)
http://www.selleckchem.com/products/ll37-human.html

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csChFnd80/07282111202D

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7928

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C9H8O4

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180.15742

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S2995

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4-Hydroxyphenylpyruvic acid

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4-HPPA

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COX

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Free Base

>  <CAS> (2,656)
156-39-8

>  <URL> (2,656)
http://www.selleckchem.com/products/4-hydroxyphenylpyruvic-acid.html

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csChFnd80/07282111202D

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7931

>  <Formula> (2,657)
C21H21BrN2O3

>  <MolWeight> (2,657)
429.30704

>  <Cat> (2,657)
S0183

>  <Name> (2,657)
NIBR189

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GPR

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>  <CAS> (2,657)
1599432-08-2

>  <URL> (2,657)
http://www.selleckchem.com/products/nibr189.html

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>  <Formula> (2,658)
C25H27N5

>  <MolWeight> (2,658)
397.51538

>  <Cat> (2,658)
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>  <Name> (2,658)
AT-56

>  <Synonyms> (2,658)
N/A

>  <Target> (2,658)
PGDS

>  <Form> (2,658)
Free Base

>  <CAS> (2,658)
162640-98-4

>  <URL> (2,658)
http://www.selleckchem.com/products/at-56.html

$$$$

csChFnd80/07282111202D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,659)
7939

>  <Formula> (2,659)
C16H12F3N3O2S

>  <MolWeight> (2,659)
367.3455896

>  <Cat> (2,659)
S0761

>  <Name> (2,659)
Desmethyl Celecoxib

>  <Synonyms> (2,659)
N/A

>  <Target> (2,659)
COX

>  <Form> (2,659)
Free Base

>  <CAS> (2,659)
170569-87-6

>  <URL> (2,659)
http://www.selleckchem.com/products/desmethyl-celecoxib.html

$$$$

csChFnd80/07282111202D

 25 26  0  0  0  0  0  0  0  0999 V2000
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 11 15  1  0  0  0  0
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 21 22  1  0  0  0  0
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M  END
>  <Mol_ID> (2,660)
7944

>  <Formula> (2,660)
C18H21N3O4

>  <MolWeight> (2,660)
343.37704

>  <Cat> (2,660)
S4945

>  <Name> (2,660)
Ethacridine lactate

>  <Synonyms> (2,660)
Acrinol

>  <Target> (2,660)
Anti-infection

>  <Form> (2,660)
Free Base

>  <CAS> (2,660)
1837-57-6

>  <URL> (2,660)
http://www.selleckchem.com/products/ethacridine-lactate.html

$$$$

csChFnd80/07282111202D

 43 48  0  0  0  0  0  0  0  0999 V2000
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   15.7616    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,661)
7949

>  <Formula> (2,661)
C32H34ClN7O3

>  <MolWeight> (2,661)
600.11046

>  <Cat> (2,661)
S9646

>  <Name> (2,661)
YKL-05-099

>  <Synonyms> (2,661)
N/A

>  <Target> (2,661)
SIK

>  <Form> (2,661)
Free Base

>  <CAS> (2,661)
1936529-65-5

>  <URL> (2,661)
http://www.selleckchem.com/products/ykl-05-099.html

$$$$

csChFnd80/07282111202D

 31 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,662)
7950

>  <Formula> (2,662)
C20H27N3O8

>  <MolWeight> (2,662)
437.44368

>  <Cat> (2,662)
S6437

>  <Name> (2,662)
Oxolamine Citrate

>  <Synonyms> (2,662)
SKF-9976 citrate, AF-438 citrate

>  <Target> (2,662)
P450 (e.g. CYP17)

>  <Form> (2,662)
Citrate

>  <CAS> (2,662)
1949-20-8

>  <URL> (2,662)
http://www.selleckchem.com/products/oxolamine-citrate.html

$$$$

csChFnd80/07282111202D

 23 24  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,663)
7963

>  <Formula> (2,663)
C13H9ClN2O6S

>  <MolWeight> (2,663)
356.73836

>  <Cat> (2,663)
S2968

>  <Name> (2,663)
CTPI-2

>  <Synonyms> (2,663)
N/A

>  <Target> (2,663)
Mitochondrial Metabolism

>  <Form> (2,663)
Free Base

>  <CAS> (2,663)
68003-38-3

>  <URL> (2,663)
http://www.selleckchem.com/products/ctpi-2.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,664)
7966

>  <Formula> (2,664)
C21H27NO4

>  <MolWeight> (2,664)
357.44338

>  <Cat> (2,664)
S3479

>  <Name> (2,664)
R243

>  <Synonyms> (2,664)
N/A

>  <Target> (2,664)
CCR

>  <Form> (2,664)
Free Base

>  <CAS> (2,664)
688352-84-3

>  <URL> (2,664)
http://www.selleckchem.com/products/r243.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,665)
7968

>  <Formula> (2,665)
C20H20N6O7S4

>  <MolWeight> (2,665)
584.6688

>  <Cat> (2,665)
S5235

>  <Name> (2,665)
Cefodizime

>  <Synonyms> (2,665)
CEF, CDZ

>  <Target> (2,665)
Anti-infection

>  <Form> (2,665)
Free Base

>  <CAS> (2,665)
69739-16-8

>  <URL> (2,665)
http://www.selleckchem.com/products/cefodizime.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,666)
7970

>  <Formula> (2,666)
C25H24N8O7S2

>  <MolWeight> (2,666)
612.63746

>  <Cat> (2,666)
S5186

>  <Name> (2,666)
Cefpiramide

>  <Synonyms> (2,666)
Cefpiramide acid, Cefpiramido, Cefpiramidum, WY-44635, SM-1652

>  <Target> (2,666)
Anti-infection

>  <Form> (2,666)
Free Base

>  <CAS> (2,666)
70797-11-4

>  <URL> (2,666)
http://www.selleckchem.com/products/cefpiramide.html

$$$$

csChFnd80/07282111202D

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M  END
>  <Mol_ID> (2,667)
7974

>  <Formula> (2,667)
C40H42ClN5O7

>  <MolWeight> (2,667)
740.24378

>  <Cat> (2,667)
S0032

>  <Name> (2,667)
Batefenterol?

>  <Synonyms> (2,667)
GSK961081, TD-5959

>  <Target> (2,667)
AChR

>  <Form> (2,667)
Free Base

>  <CAS> (2,667)
743461-65-6

>  <URL> (2,667)
http://www.selleckchem.com/products/batefenterol.html

$$$$

csChFnd80/07282111202D

 26 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,668)
7977

>  <Formula> (2,668)
C17H15N3O6

>  <MolWeight> (2,668)
357.3175

>  <Cat> (2,668)
S4842

>  <Name> (2,668)
Balsalazide

>  <Synonyms> (2,668)
Colazal, Giazo

>  <Target> (2,668)
Immunology & Inflammation related

>  <Form> (2,668)
Free Base

>  <CAS> (2,668)
80573-04-2

>  <URL> (2,668)
http://www.selleckchem.com/products/balsalazide.html

$$$$

csChFnd80/07282111202D

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>  <Mol_ID> (2,669)
7978

>  <Formula> (2,669)
C21H16Cl2F4N4O3

>  <MolWeight> (2,669)
519.2763528

>  <Cat> (2,669)
S4947

>  <Name> (2,669)
Regorafenib Hydrochloride

>  <Synonyms> (2,669)
Stivarga, BAY 73-4506 hydrochloride

>  <Target> (2,669)
VEGFR

>  <Form> (2,669)
Hydrochloride

>  <CAS> (2,669)
835621-07-3

>  <URL> (2,669)
http://www.selleckchem.com/products/regorafenib-hydrochloride.html

$$$$

csChFnd80/07282111202D

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 29 32  2  0  0  0  0
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M  END
>  <Mol_ID> (2,670)
7981

>  <Formula> (2,670)
C25H26N7O8P

>  <MolWeight> (2,670)
583.489801

>  <Cat> (2,670)
S7220

>  <Name> (2,670)
Fostemsavir

>  <Synonyms> (2,670)
BMS-663068, Rukobia

>  <Target> (2,670)
gp120/CD4

>  <Form> (2,670)
Free Base

>  <CAS> (2,670)
864953-29-7

>  <URL> (2,670)
http://www.selleckchem.com/products/bms-663068.html

$$$$

csChFnd80/07282111202D

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   14.6065    4.2782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 16 17  2  0  0  0  0
 20 21  1  0  0  0  0
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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (2,671)
7982

>  <Formula> (2,671)
C19H15F3N2O3

>  <MolWeight> (2,671)
376.3292096

>  <Cat> (2,671)
S3380

>  <Name> (2,671)
Tecovirimat

>  <Synonyms> (2,671)
Arestvyr, SIGA-246, ST-246, TPOXX

>  <Target> (2,671)
Anti-infection

>  <Form> (2,671)
Free Base

>  <CAS> (2,671)
869572-92-9

>  <URL> (2,671)
http://www.selleckchem.com/products/tecovirimat.html

$$$$

csChFnd80/07282111202D

 19 22  0  0  0  0  0  0  0  0999 V2000
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  8 10  1  0  0  0  0
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M  END
>  <Mol_ID> (2,672)
7988

>  <Formula> (2,672)
C14H13N3OS

>  <MolWeight> (2,672)
271.33752

>  <Cat> (2,672)
S0981

>  <Name> (2,672)
BD750

>  <Synonyms> (2,672)
N/A

>  <Target> (2,672)
JAK

>  <Form> (2,672)
Free Base

>  <CAS> (2,672)
892686-59-8

>  <URL> (2,672)
http://www.selleckchem.com/products/bd750.html

$$$$

csChFnd80/07282111202D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,673)
7996

>  <Formula> (2,673)
C17H19ClFN3O3

>  <MolWeight> (2,673)
367.8024632

>  <Cat> (2,673)
S5008

>  <Name> (2,673)
Ciprofloxacin hydrochloride

>  <Synonyms> (2,673)
CPX, Cetraxal, Ciloxan, Cipro, Bay-09867 hydrochloride

>  <Target> (2,673)
Topoisomerase

>  <Form> (2,673)
Hydrochloride

>  <CAS> (2,673)
93107-08-5

>  <URL> (2,673)
http://www.selleckchem.com/products/ciprofloxacin-hydrochloride.html

$$$$

csChFnd80/07282111202D

 39 40  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
  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
  2  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 10  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  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 16 23  1  0  0  0  0
 14 17  1  0  0  0  0
 13 14  1  0  0  0  0
  4 13  1  0  0  0  0
  9 24  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 29  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
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 28 35  1  0  0  0  0
 25 26  1  0  0  0  0
  8 25  1  6  0  0  0
  7 38  1  1  0  0  0
M  END
>  <Mol_ID> (2,674)
8010

>  <Formula> (2,674)
C18H16N8Na2O7S3

>  <MolWeight> (2,674)
598.54358

>  <Cat> (2,674)
S5644

>  <Name> (2,674)
Ceftriaxone Sodium

>  <Synonyms> (2,674)
N/A

>  <Target> (2,674)
Anti-infection

>  <Form> (2,674)
Sodium

>  <CAS> (2,674)
74578-69-1

>  <URL> (2,674)
http://www.selleckchem.com/products/ceftriaxone-sodium.html

$$$$

csChFnd80/07282111202D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.8273    5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425    6.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    6.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    7.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392    5.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    7.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    5.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880    8.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674    7.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4856    5.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    8.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    8.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    5.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    6.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    1.3972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4918    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,675)
8013

>  <Formula> (2,675)
C20H23N

>  <MolWeight> (2,675)
277.40332

>  <Cat> (2,675)
S5947

>  <Name> (2,675)
Amitriptyline

>  <Synonyms> (2,675)
MK-230, N-750, Ro41575

>  <Target> (2,675)
Serotonin Transporter

>  <Form> (2,675)
Free Base

>  <CAS> (2,675)
50-48-6

>  <URL> (2,675)
http://www.selleckchem.com/products/amitriptyline.html

$$$$
