untitled.cdx
csChFnd80/08042311042D

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>  <Mol_ID> (1)
8

>  <Formula> (1)
C19H25BN4O4

>  <MolWeight> (1)
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>  <Cat> (1)
S1013

>  <Name> (1)
Bortezomib (PS-341)

>  <Synonyms> (1)
Velcade, LDP-341, MLM341, NSC 681239,PS-341

>  <Target> (1)
Autophagy,Cathepsin B,Cysteine Protease,ERK,NF-¦ÊB,Proteasome

>  <Form> (1)
Free Base

>  <CAS> (1)
179324-69-7

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

$$$$
Bosutinib (SKI-606).cdx
csChFnd80/08042311042D

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>  <Mol_ID> (2)
9

>  <Formula> (2)
C26H29Cl2N5O3

>  <MolWeight> (2)
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>  <Cat> (2)
S1014

>  <Name> (2)
Bosutinib (SKI-606)

>  <Synonyms> (2)
SKI-606

>  <Target> (2)
Autophagy,Bcr-Abl,ERK,S6 Kinase,Src,STAT

>  <Form> (2)
free base

>  <CAS> (2)
380843-75-4

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

$$$$
untitled.cdx
csChFnd80/08042311042D

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>  <Mol_ID> (3)
18

>  <Formula> (3)
C13H13N3O3

>  <MolWeight> (3)
259.26062

>  <Cat> (3)
S1029

>  <Name> (3)
Lenalidomide (CC-5013)

>  <Synonyms> (3)
CC-5013

>  <Target> (3)
Apoptosis related,Caspase,E3 Ligase ,E3 ligase Ligand,TNF-alpha,VEGFR

>  <Form> (3)
free base

>  <CAS> (3)
191732-72-6

>  <URL> (3)
https://www.selleckchem.com/products/lenalidomide-s1029.html

$$$$
vorinostat.cdx
csChFnd80/08042311042D

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>  <Mol_ID> (4)
31

>  <Formula> (4)
C14H20N2O3

>  <MolWeight> (4)
264.3202

>  <Cat> (4)
S1047

>  <Name> (4)
Vorinostat (SAHA)

>  <Synonyms> (4)
SAHA,MK0683, Suberoylanilide hydroxamic acid, Zolinza

>  <Target> (4)
Autophagy,HDAC,HPV

>  <Form> (4)
free base

>  <CAS> (4)
149647-78-9

>  <URL> (4)
http://selleckchem.com/products/Vorinostat-saha.html

$$$$
nutlin-3.cdx
csChFnd80/08042311042D

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>  <Mol_ID> (5)
39

>  <Formula> (5)
C30H30Cl2N4O4

>  <MolWeight> (5)
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>  <Cat> (5)
S1061

>  <Name> (5)
Nutlin-3

>  <Synonyms> (5)
N/A

>  <Target> (5)
E3 Ligase ,MDM2/MDMX

>  <Form> (5)
free base

>  <CAS> (5)
890090-75-2

>  <URL> (5)
http://selleckchem.com/products/Nutlin-3.html

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untitled.cdx
csChFnd80/08042311042D

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>  <Mol_ID> (6)
70

>  <Formula> (6)
C28H39N7O3

>  <MolWeight> (6)
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>  <Cat> (6)
S1109

>  <Name> (6)
BI 2536

>  <Synonyms> (6)
N/A

>  <Target> (6)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Myc,PLK

>  <Form> (6)
free base

>  <CAS> (6)
755038-02-9

>  <URL> (6)
http://selleckchem.com/products/BI-2536.html

$$$$
S31-201.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (7)
94

>  <Formula> (7)
C16H15NO7S

>  <MolWeight> (7)
365.3578

>  <Cat> (7)
S1155

>  <Name> (7)
S3I-201

>  <Synonyms> (7)
NSC 74859

>  <Target> (7)
STAT

>  <Form> (7)
free base

>  <CAS> (7)
501919-59-1

>  <URL> (7)
http://selleckchem.com/products/S31-201.html

$$$$
untitled.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (8)
101

>  <Formula> (8)
C21H20N4

>  <MolWeight> (8)
328.4103

>  <Cat> (8)
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>  <Name> (8)
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>  <Synonyms> (8)
N/A

>  <Target> (8)
E3 Ligase ,p53

>  <Form> (8)
free base

>  <CAS> (8)
881202-45-5

>  <URL> (8)
http://selleckchem.com/products/JNJ-26854165.html

$$$$

csChFnd80/08042311042D

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>  <Mol_ID> (9)
105

>  <Formula> (9)
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>  <MolWeight> (9)
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>  <Cat> (9)
S1177

>  <Name> (9)
PD98059

>  <Synonyms> (9)
N/A

>  <Target> (9)
AhR,MEK

>  <Form> (9)
free base

>  <CAS> (9)
167869-21-8

>  <URL> (9)
http://selleckchem.com/products/PD-98059.html

$$$$
bicalutamide.cdx
csChFnd80/08042311042D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.0000    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    7.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4876    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   10.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    8.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8876    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4876    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   10.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   10.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   11.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   12.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   12.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   11.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.7373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.9373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.3373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   13.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   14.9746    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
  1  4  2  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
  8  9  2  0  0  0  0
  8 10  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
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 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
  8 11  1  0  0  0  0
  3  8  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
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 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 24 25  1  0  0  0  0
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 24 27  1  0  0  0  0
 20 24  1  0  0  0  0
 28 29  3  0  0  0  0
 21 28  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
>  <Mol_ID> (10)
115

>  <Formula> (10)
C18H14F4N2O4S

>  <MolWeight> (10)
430.3733728

>  <Cat> (10)
S1190

>  <Name> (10)
Bicalutamide (ICI-176334)

>  <Synonyms> (10)
ICI-176334

>  <Target> (10)
Androgen Receptor,Autophagy

>  <Form> (10)
free base

>  <CAS> (10)
90357-06-5

>  <URL> (10)
http://selleckchem.com/products/Bicalutamide(Casodex).html

$$$$
Fulvestrant.cdx
csChFnd80/08042311042D

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.2124   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4290   18.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061   20.0326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746   19.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0622   20.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   18.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387   21.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    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
    6.2497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2497    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   18.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   16.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  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  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 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
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  5 18  2  0  0  0  0
  1 19  1  0  0  0  0
 12 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 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  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
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 30 32  1  0  0  0  0
 29 30  1  0  0  0  0
  7 21  1  6  0  0  0
 17 42  1  6  0  0  0
  8 43  1  1  0  0  0
  9 44  1  6  0  0  0
M  END
>  <Mol_ID> (11)
116

>  <Formula> (11)
C32H47F5O3S

>  <MolWeight> (11)
606.770796

>  <Cat> (11)
S1191

>  <Name> (11)
Fulvestrant (ICI-182780)

>  <Synonyms> (11)
ICI-182780, ZD 9238, ZM 182780

>  <Target> (11)
Apoptosis related,Autophagy,Estrogen/progestogen Receptor

>  <Form> (11)
free base

>  <CAS> (11)
129453-61-8

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

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/08042311042D

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

>  <Formula> (12)
C8H12N4O4

>  <MolWeight> (12)
228.20528

>  <Cat> (12)
S1200

>  <Name> (12)
Decitabine (NSC 127716)

>  <Synonyms> (12)
Deoxycytidine, Dacogen, 5-aza-2'-deoxycytidine, 5-AZA-dC, 5-aza-CdR,NSC 127716

>  <Target> (12)
Apoptosis related,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (12)
free base

>  <CAS> (12)
2353-33-5

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

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/08042311042D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.3951    3.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    4.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109    5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319    6.0693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191    6.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9489    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6535    4.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6636    5.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113    4.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    5.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3440    6.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1316    8.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191    7.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5522    8.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9876    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3352    3.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3218    3.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9594    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9494    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3017    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6640    2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6741    3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403    1.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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
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  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 18 13  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 21 24  1  0  0  0  0
 16 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
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 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 12 34  2  0  0  0  0
M  END
>  <Mol_ID> (13)
135

>  <Formula> (13)
C28H28ClNO4S

>  <MolWeight> (13)
510.04422

>  <Cat> (13)
S1227

>  <Name> (13)
Raloxifene HCl

>  <Synonyms> (13)
LY156758 (Keoxifene) HCl

>  <Target> (13)
Estrogen/progestogen Receptor

>  <Form> (13)
Hydrochloride

>  <CAS> (13)
82640-04-8

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

$$$$
2-Methoxyestradiol.cdx
csChFnd80/08042311042D

 25 28  0  0  0  0  0  0  0  0999 V2000
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   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
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    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
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    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
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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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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 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 10 21  1  6  0  0  0
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M  END
>  <Mol_ID> (14)
138

>  <Formula> (14)
C19H26O3

>  <MolWeight> (14)
302.40794

>  <Cat> (14)
S1233

>  <Name> (14)
2-Methoxyestradiol (2-MeOE2)

>  <Synonyms> (14)
NSC 659853, 2-ME2

>  <Target> (14)
Apoptosis related,Autophagy,HIF,Microtubule Associated

>  <Form> (14)
free base

>  <CAS> (14)
362-07-2

>  <URL> (14)
http://selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
leflunomide.cdx
csChFnd80/08042311042D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    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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    3.1062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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  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
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 18 13  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (15)
143

>  <Formula> (15)
C12H9F3N2O2

>  <MolWeight> (15)
270.2072696

>  <Cat> (15)
S1247

>  <Name> (15)
Leflunomide (HWA486)

>  <Synonyms> (15)
HWA486, RS-34821, SU101, Arava

>  <Target> (15)
AhR,Dehydrogenase

>  <Form> (15)
free base

>  <CAS> (15)
75706-12-6

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

$$$$
MDV3100.cdx
csChFnd80/08042311042D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   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
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    8.7735    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3673    6.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8610    4.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7787    3.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6355    4.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1051    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7179    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9590    6.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4304    7.8286    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3414    6.3497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8128    7.6408    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0180    3.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3985    3.7660    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
  1  8  1  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
 10 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
 15 16  1  0  0  0  0
 16  7  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 13 20  2  0  0  0  0
 14 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
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  3  0  0  0  0
M  END
>  <Mol_ID> (16)
145

>  <Formula> (16)
C21H16F4N4O2S

>  <MolWeight> (16)
464.4359528

>  <Cat> (16)
S1250

>  <Name> (16)
Enzalutamide (MDV3100)

>  <Synonyms> (16)
MDV3100

>  <Target> (16)
Androgen Receptor,Autophagy

>  <Form> (16)
free base

>  <CAS> (16)
915087-33-1

>  <URL> (16)
http://selleckchem.com/products/MDV3100.html

$$$$
Dienogest.cdx
csChFnd80/08042311042D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    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
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8749    5.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2745    6.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2816    7.9361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 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
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
  3 18  1  0  0  0  0
  5 18  1  0  0  0  0
  1 19  2  0  0  0  0
 12 20  1  1  0  0  0
 22 23  3  0  0  0  0
 21 22  1  0  0  0  0
 12 21  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
M  END
>  <Mol_ID> (17)
146

>  <Formula> (17)
C20H25NO2

>  <MolWeight> (17)
311.418

>  <Cat> (17)
S1251

>  <Name> (17)
Dienogest

>  <Synonyms> (17)
STS 557

>  <Target> (17)
Estrogen/progestogen Receptor

>  <Form> (17)
free base

>  <CAS> (17)
65928-58-7

>  <URL> (17)
http://selleckchem.com/products/Dienogest.html

$$$$
Adapalene.cdx
csChFnd80/08042311042D

 31 36  0  0  0  0  0  0  0  0999 V2000
    4.6230    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8355    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2561    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6810    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2024    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    5.0778    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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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 29  1  0  0  0  0
M  END
>  <Mol_ID> (18)
158

>  <Formula> (18)
C28H28O3

>  <MolWeight> (18)
412.52012

>  <Cat> (18)
S1276

>  <Name> (18)
Adapalene

>  <Synonyms> (18)
CD-271

>  <Target> (18)
Retinoid Receptor

>  <Form> (18)
free base

>  <CAS> (18)
106685-40-9

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

$$$$
Asenapine maleate.cdx
csChFnd80/08042311042D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.7046    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    6.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    5.8046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5726    5.8046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4858    6.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    8.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    9.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    8.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    6.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    6.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8281    7.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5678    8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2665    9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413    4.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0049    4.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    5.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8731    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1464    6.9252    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6004    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6004    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8129    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3880    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3880    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6004    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6004    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8129    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  1  1  0  0  0  0
  1  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  2  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  6  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
  3 19  1  1  0  0  0
  4 20  1  6  0  0  0
 17 21  1  0  0  0  0
 13 22  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (19)
162

>  <Formula> (19)
C21H20ClNO5

>  <MolWeight> (19)
401.8402

>  <Cat> (19)
S1283

>  <Name> (19)
Asenapine maleate

>  <Synonyms> (19)
Org 5222

>  <Target> (19)
5-HT Receptor,Adrenergic Receptor

>  <Form> (19)
Maleate

>  <CAS> (19)
85650-56-2

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

$$$$
Budesonide.cdx
csChFnd80/08042311042D

 35 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
    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
    0.0000    0.0024    0.0000 O   0  0  0  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
    3.6331    3.4951    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
    6.0580    3.5000    0.0000 H   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  1  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
    7.2704    5.6000    0.0000 C   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  2  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
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    8.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    6.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850    6.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9687    4.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1595    5.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2882    6.4053    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
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  5 16  1  1  0  0  0
 15 17  1  1  0  0  0
 10 18  1  6  0  0  0
  9 19  1  1  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 13  1  0  0  0  0
 12 23  1  6  0  0  0
 13 24  1  1  0  0  0
 21 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  6  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 26 32  1  6  0  0  0
 26 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (20)
164

>  <Formula> (20)
C25H34O6

>  <MolWeight> (20)
430.53386

>  <Cat> (20)
S1286

>  <Name> (20)
Budesonide

>  <Synonyms> (20)
Labazenit

>  <Target> (20)
Glucocorticoid Receptor

>  <Form> (20)
free base

>  <CAS> (20)
51333-22-3

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

$$$$
DIETHYLSTILBESTROL (diethylstilbestrol).cdx
csChFnd80/08042311042D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0049    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    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
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7000    0.0000 C   0  0  0  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
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    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
  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
  9 12  1  0  0  0  0
  9 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
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (21)
170

>  <Formula> (21)
C18H20O2

>  <MolWeight> (21)
268.3502

>  <Cat> (21)
S1859

>  <Name> (21)
Diethylstilbestrol

>  <Synonyms> (21)
Stilbestrol

>  <Target> (21)
Estrogen/progestogen Receptor

>  <Form> (21)
free base

>  <CAS> (21)
56-53-1

>  <URL> (21)
http://selleckchem.com/products/Diethylstilbestrol(Stilbestrol).html

$$$$
Deflazacort.cdx
csChFnd80/08042311042D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  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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    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.6119    8.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 28 34  2  0  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (22)
177

>  <Formula> (22)
C25H31NO6

>  <MolWeight> (22)
441.51674

>  <Cat> (22)
S1888

>  <Name> (22)
Deflazacort

>  <Synonyms> (22)
MDL 458

>  <Target> (22)
Glucocorticoid Receptor

>  <Form> (22)
free base

>  <CAS> (22)
14484-47-0

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

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/08042311042D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.5647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  6  0  0  0
 10 15  1  1  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (23)
180

>  <Formula> (23)
C10H14N2O4

>  <MolWeight> (23)
226.22916

>  <Cat> (23)
S1891

>  <Name> (23)
Carbidopa

>  <Synonyms> (23)
N/A

>  <Target> (23)
Decarboxylase

>  <Form> (23)
free base

>  <CAS> (23)
28860-95-9

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

$$$$
Flutamide .cdx
csChFnd80/08042311042D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5049    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
    1.2167    4.2049    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.5049    0.0000 O   0  5  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
    0.0042    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 C   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
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    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
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (24)
190

>  <Formula> (24)
C11H11F3N2O3

>  <MolWeight> (24)
276.2118496

>  <Cat> (24)
S1908

>  <Name> (24)
Flutamide

>  <Synonyms> (24)
SCH-13521

>  <Target> (24)
Androgen Receptor

>  <Form> (24)
free base

>  <CAS> (24)
13311-84-7

>  <URL> (24)
http://selleckchem.com/products/Flutamide(Eulexin).html

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/08042311042D

 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  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
    6.0580    3.4951    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
    9.4248    5.7652    0.0000 O   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
 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> (25)
197

>  <Formula> (25)
C21H27FO6

>  <MolWeight> (25)
394.4338832

>  <Cat> (25)
S1933

>  <Name> (25)
Triamcinolone

>  <Synonyms> (25)
N/A

>  <Target> (25)
Glucocorticoid Receptor

>  <Form> (25)
free base

>  <CAS> (25)
124-94-7

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

$$$$
Medetomidine hcl.cdx
csChFnd80/08042311042D

 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
    2.5346    4.8871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    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> (26)
199

>  <Formula> (26)
C13H17ClN2

>  <MolWeight> (26)
236.74048

>  <Cat> (26)
S3060

>  <Name> (26)
Medetomidine HCl

>  <Synonyms> (26)
N/A

>  <Target> (26)
Adrenergic Receptor

>  <Form> (26)
HCl

>  <CAS> (26)
86347-15-1

>  <URL> (26)
http://selleckchem.com/products/medetomidine-hcl.html

$$$$
Megestrol Acetate.cdx
csChFnd80/08042311042D

 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
    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  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  0  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
    4.8455    0.0000    0.0000 C   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
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   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
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6970    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    8.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    5.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    4.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3288    3.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6629    3.9567    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  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
  7 19  1  0  0  0  0
  5 20  1  1  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 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
M  END
>  <Mol_ID> (27)
207

>  <Formula> (27)
C24H32O4

>  <MolWeight> (27)
384.50848

>  <Cat> (27)
S1304

>  <Name> (27)
Megestrol Acetate

>  <Synonyms> (27)
BDH1298, SC10363

>  <Target> (27)
Androgen Receptor,Estrogen/progestogen Receptor

>  <Form> (27)
free base

>  <CAS> (27)
595-33-5

>  <URL> (27)
http://selleckchem.com/products/Megestrol-Acetate.html

$$$$
Dexamethasone.cdx
csChFnd80/08042311042D

 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
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M  END
>  <Mol_ID> (28)
213

>  <Formula> (28)
C22H29FO5

>  <MolWeight> (28)
392.4610632

>  <Cat> (28)
S1322

>  <Name> (28)
Dexamethasone (MK-125)

>  <Synonyms> (28)
NSC 34521, Hexadecadrol, Prednisolone F,MK-125

>  <Target> (28)
Autophagy,Complement System,COVID-19,Glucocorticoid Receptor,IL Receptor,Mitophagy

>  <Form> (28)
free base

>  <CAS> (28)
50-02-2

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

$$$$
Doxazosin mesylate.cdx
csChFnd80/08042311042D

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>  <Mol_ID> (29)
214

>  <Formula> (29)
C24H29N5O8S

>  <MolWeight> (29)
547.58076

>  <Cat> (29)
S1324

>  <Name> (29)
Doxazosin Mesylate

>  <Synonyms> (29)
N/A

>  <Target> (29)
Adrenergic Receptor

>  <Form> (29)
Mesylate

>  <CAS> (29)
77883-43-3

>  <URL> (29)
http://selleckchem.com/products/Doxazosin-mesylate.html

$$$$
Acitretin.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (30)
236

>  <Formula> (30)
C21H26O3

>  <MolWeight> (30)
326.42934

>  <Cat> (30)
S1368

>  <Name> (30)
Acitretin

>  <Synonyms> (30)
Etretin, RO 10-1670

>  <Target> (30)
Retinoid Receptor

>  <Form> (30)
free base

>  <CAS> (30)
55079-83-9

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

$$$$
Gestodene.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (31)
237

>  <Formula> (31)
C21H26O2

>  <MolWeight> (31)
310.42994

>  <Cat> (31)
S1376

>  <Name> (31)
Gestodene

>  <Synonyms> (31)
SH B 331,WL 70

>  <Target> (31)
Estrogen/progestogen Receptor

>  <Form> (31)
free base

>  <CAS> (31)
60282-87-3

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

$$$$
Drospirenone.cdx
csChFnd80/08042311042D

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    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 18  1  0  0  0  0
  2 24  2  0  0  0  0
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 10 27  1  6  0  0  0
  8 28  1  6  0  0  0
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  5 34  1  1  0  0  0
M  END
>  <Mol_ID> (32)
238

>  <Formula> (32)
C24H30O3

>  <MolWeight> (32)
366.4932

>  <Cat> (32)
S1377

>  <Name> (32)
Drospirenone

>  <Synonyms> (32)
ZK 3059

>  <Target> (32)
Estrogen/progestogen Receptor

>  <Form> (32)
free base

>  <CAS> (32)
67392-87-4

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

$$$$
Naftopidil.cdx
csChFnd80/08042311042D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7470    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6470    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4275    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2227    6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8893    3.0269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4893    3.0269    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
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 10  3  1  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (33)
244

>  <Formula> (33)
C24H30Cl2N2O3

>  <MolWeight> (33)
465.4126

>  <Cat> (33)
S1387

>  <Name> (33)
Naftopidil DiHCl

>  <Synonyms> (33)
Flivas, KT-611, Avishot,BM-15275

>  <Target> (33)
Adrenergic Receptor

>  <Form> (33)
Dihydrochloride

>  <CAS> (33)
57149-08-3

>  <URL> (33)
http://selleckchem.com/products/Naftopidil-Dihydrochloride.html

$$$$
resveratrol.cdx
csChFnd80/08042311042D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (34)
249

>  <Formula> (34)
C14H12O3

>  <MolWeight> (34)
228.24328

>  <Cat> (34)
S1396

>  <Name> (34)
Resveratrol (SRT501)

>  <Synonyms> (34)
trans-Resveratrol,SRT501

>  <Target> (34)
AMPK,Apoptosis related,Autophagy,COX,ERK,I¦ÊB/IKK,JNK,Lipoxygenase,Mitophagy,Sirtuin,Src,STAT

>  <Form> (34)
free base

>  <CAS> (34)
501-36-0

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

$$$$
Alfuzosin HCl.cdx
csChFnd80/08042311042D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4207    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.0497    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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 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
>  <Mol_ID> (35)
259

>  <Formula> (35)
C19H28ClN5O4

>  <MolWeight> (35)
425.90972

>  <Cat> (35)
S1409

>  <Name> (35)
Alfuzosin HCl

>  <Synonyms> (35)
SL 77499 HCl

>  <Target> (35)
Adrenergic Receptor

>  <Form> (35)
Hydrochloride

>  <CAS> (35)
81403-68-1

>  <URL> (35)
http://selleckchem.com/products/Alfuzosin-hydrochloride.html

$$$$
FG-4592.cdx
csChFnd80/08042311042D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (36)
284

>  <Formula> (36)
C19H16N2O5

>  <MolWeight> (36)
352.34074

>  <Cat> (36)
S1007

>  <Name> (36)
Roxadustat (FG-4592)

>  <Synonyms> (36)
ASP1517

>  <Target> (36)
Ferroptosis,HIF

>  <Form> (36)
free base

>  <CAS> (36)
808118-40-3

>  <URL> (36)
http://selleckchem.com/products/fg-4592.html

$$$$
Calcitriol .cdx
csChFnd80/08042311042D

 31 33  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
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M  END
>  <Mol_ID> (37)
285

>  <Formula> (37)
C27H44O3

>  <MolWeight> (37)
416.63646

>  <Cat> (37)
S1466

>  <Name> (37)
Calcitriol (RO215535)

>  <Synonyms> (37)
RO215535, Topitriol, 1,25-Dihydroxyvitamin D3

>  <Target> (37)
Vitamin

>  <Form> (37)
Free Base

>  <CAS> (37)
32222-06-3

>  <URL> (37)
http://selleckchem.com/products/Calcitriol-(Rocaltrol).html

$$$$
Doxercalciferol.cdx
csChFnd80/08042311042D

 32 34  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
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 26 32  1  1  0  0  0
M  END
>  <Mol_ID> (38)
286

>  <Formula> (38)
C28H44O2

>  <MolWeight> (38)
412.64776

>  <Cat> (38)
S1467

>  <Name> (38)
Doxercalciferol

>  <Synonyms> (38)
1¦Á-hydroxyvitamin D2

>  <Target> (38)
Vitamin

>  <Form> (38)
free base

>  <CAS> (38)
54573-75-0

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

$$$$
Alfacalcidol.cdx
csChFnd80/08042311042D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (39)
287

>  <Formula> (39)
C27H44O2

>  <MolWeight> (39)
400.63706

>  <Cat> (39)
S1468

>  <Name> (39)
Alfacalcidol

>  <Synonyms> (39)
1-hydroxycholecalciferol

>  <Target> (39)
Vitamin

>  <Form> (39)
free base

>  <CAS> (39)
41294-56-8

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

$$$$
Fludarabine.cdx
csChFnd80/08042311042D

 20 22  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
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 10  6  1  0  0  0  0
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (40)
306

>  <Formula> (40)
C10H12FN5O4

>  <MolWeight> (40)
285.2317832

>  <Cat> (40)
S1491

>  <Name> (40)
Fludarabine (NSC 118218)

>  <Synonyms> (40)
FaraA, Fludarabinum, NSC 118218

>  <Target> (40)
Apoptosis related,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite,STAT

>  <Form> (40)
Free Base

>  <CAS> (40)
21679-14-1

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

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/08042311042D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    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> (41)
307

>  <Formula> (41)
C22H29FO5

>  <MolWeight> (41)
392.4610632

>  <Cat> (41)
S1500

>  <Name> (41)
Betamethasone

>  <Synonyms> (41)
NSC-39470, SCH-4831

>  <Target> (41)
Glucocorticoid Receptor

>  <Form> (41)
Free Base

>  <CAS> (41)
378-44-9

>  <URL> (41)
http://selleckchem.com/products/Betamethasone-(Celestone).html

$$$$
AVAGE (tazarotene).cdx
csChFnd80/08042311042D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2635    4.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691    3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1032    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    2.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5197    1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0920    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
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  3 20  1  0  0  0  0
 17 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  1  0  0  0  0
M  END
>  <Mol_ID> (42)
346

>  <Formula> (42)
C21H21NO2S

>  <MolWeight> (42)
351.46194

>  <Cat> (42)
S1569

>  <Name> (42)
Tazarotene

>  <Synonyms> (42)
AGN190168

>  <Target> (42)
Retinoid Receptor

>  <Form> (42)
free base

>  <CAS> (42)
118292-40-3

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

$$$$
Fasudil HCl.cdx
csChFnd80/08042311042D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    5.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    2.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    1.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  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
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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 12  1  0  0  0  0
M  END
>  <Mol_ID> (43)
349

>  <Formula> (43)
C14H18ClN3O2S

>  <MolWeight> (43)
327.82962

>  <Cat> (43)
S1573

>  <Name> (43)
Fasudil (HA-1077) HCl

>  <Synonyms> (43)
AT-877,HA-1077 HCl

>  <Target> (43)
Autophagy,Calcium Channel,MLCK,PKA,PKC,PKG,Rho,ROCK

>  <Form> (43)
Hydrochloride

>  <CAS> (43)
105628-07-7

>  <URL> (43)
http://selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
Altrenogest.cdx
csChFnd80/08042311042D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    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  0  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  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
    9.0330    5.9595    0.0000 C   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
   11.3312    5.2128    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    1.4000    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
    9.9542    4.2703    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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 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  2  0  0  0  0
  9 22  1  1  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
M  END
>  <Mol_ID> (44)
353

>  <Formula> (44)
C21H26O2

>  <MolWeight> (44)
310.42994

>  <Cat> (44)
S3167

>  <Name> (44)
Altrenogest

>  <Synonyms> (44)
A35957, RU2267,R2267

>  <Target> (44)
Estrogen/progestogen Receptor

>  <Form> (44)
free base

>  <CAS> (44)
850-52-2

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

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/08042311042D

 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
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    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
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    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 17 12  1  0  0  0  0
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 17 21  1  1  0  0  0
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 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> (45)
365

>  <Formula> (45)
C29H35NO2

>  <MolWeight> (45)
429.5937

>  <Cat> (45)
S2606

>  <Name> (45)
Mifepristone (RU486)

>  <Synonyms> (45)
RU486, C-1073, RU 38486, RU-486, Mifegyne

>  <Target> (45)
Apoptosis related,Autophagy,Bcl-2,Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (45)
free base

>  <CAS> (45)
84371-65-3

>  <URL> (45)
http://selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/08042311042D

 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> (46)
370

>  <Formula> (46)
C21H26O5

>  <MolWeight> (46)
358.42814

>  <Cat> (46)
S1622

>  <Name> (46)
Prednisone (NSC-10023)

>  <Synonyms> (46)
Adasone,NSC-10023

>  <Target> (46)
Glucocorticoid Receptor,Immunology & Inflammation related

>  <Form> (46)
free base

>  <CAS> (46)
53-03-2

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

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/08042311042D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    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
    6.0580    3.4951    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
    8.6019    6.0326    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
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    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
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
 24 25  3  0  0  0  0
M  END
>  <Mol_ID> (47)
372

>  <Formula> (47)
C20H24O2

>  <MolWeight> (47)
296.40336

>  <Cat> (47)
S1625

>  <Name> (47)
Ethinyl Estradiol

>  <Synonyms> (47)
N/A

>  <Target> (47)
Estrogen/progestogen Receptor

>  <Form> (47)
free base

>  <CAS> (47)
57-63-6

>  <URL> (47)
http://selleckchem.com/products/Ethinyl-Estradiol.html

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/08042311042D

 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> (48)
375

>  <Formula> (48)
C24H31FO6

>  <MolWeight> (48)
434.4977432

>  <Cat> (48)
S1628

>  <Name> (48)
Triamcinolone Acetonide

>  <Synonyms> (48)
N/A

>  <Target> (48)
Glucocorticoid Receptor

>  <Form> (48)
free base

>  <CAS> (48)
76-25-5

>  <URL> (48)
http://selleckchem.com/products/Triamcinolone-Acetonide.html

$$$$
Artesunate.cdx
csChFnd80/08042311042D

 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> (49)
388

>  <Formula> (49)
C19H28O8

>  <MolWeight> (49)
384.42082

>  <Cat> (49)
S2265

>  <Name> (49)
Artesunate (WR-256283)

>  <Synonyms> (49)
WR-256283

>  <Target> (49)
ADC Cytotoxin,STAT

>  <Form> (49)
free base

>  <CAS> (49)
88495-63-0

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

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/08042311042D

 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> (50)
393

>  <Formula> (50)
C20H28O2

>  <MolWeight> (50)
300.43512

>  <Cat> (50)
S1653

>  <Name> (50)
Tretinoin (NSC 122758)

>  <Synonyms> (50)
Retinoic acid, All-trans Retinoic Acid, ATRA, Vitamin A acid, Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A,NSC 122758

>  <Target> (50)
Retinoid Receptor

>  <Form> (50)
free base

>  <CAS> (50)
302-79-4

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

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/08042311042D

 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> (51)
395

>  <Formula> (51)
C24H21F2NO3

>  <MolWeight> (51)
409.4252464

>  <Cat> (51)
S1655

>  <Name> (51)
Ezetimibe (SCH-58235)

>  <Synonyms> (51)
SCH-58235

>  <Target> (51)
LDL

>  <Form> (51)
free base

>  <CAS> (51)
163222-33-1

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

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/08042311042D

 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
    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  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
    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  2  0  0  0  0
M  END
>  <Mol_ID> (52)
398

>  <Formula> (52)
C18H22O2

>  <MolWeight> (52)
270.36608

>  <Cat> (52)
S1665

>  <Name> (52)
Estrone

>  <Synonyms> (52)
N/A

>  <Target> (52)
Estrogen/progestogen Receptor

>  <Form> (52)
free base

>  <CAS> (52)
53-16-7

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

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/08042311042D

 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
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    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> (53)
400

>  <Formula> (53)
C24H31ClO7

>  <MolWeight> (53)
466.95174

>  <Cat> (53)
S1669

>  <Name> (53)
Loteprednol etabonate

>  <Synonyms> (53)
N/A

>  <Target> (53)
Glucocorticoid Receptor

>  <Form> (53)
free base

>  <CAS> (53)
82034-46-6

>  <URL> (53)
http://selleckchem.com/products/Loteprednol-etabonate.html

$$$$
Pregnenolone.cdx
csChFnd80/08042311042D

 26 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  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  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
    6.0580    3.4951    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 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
    8.0995    6.9963    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
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  4  7  2  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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 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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 17 12  1  0  0  0  0
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  5 19  1  1  0  0  0
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 17 22  1  1  0  0  0
 22 23  2  0  0  0  0
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 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (54)
402

>  <Formula> (54)
C21H32O2

>  <MolWeight> (54)
316.47758

>  <Cat> (54)
S1914

>  <Name> (54)
Pregnenolone

>  <Synonyms> (54)
3¦Â-Hydroxy-5-pregnen-20-one

>  <Target> (54)
Estrogen/progestogen Receptor

>  <Form> (54)
free base

>  <CAS> (54)
145-13-1

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

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/08042311042D

 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
    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
   10.8199    3.5000    0.0000 C   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
    7.2496    6.9749    0.0000 O   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
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.8143    5.3326    0.0000 O   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
   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
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 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
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  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
 16 23  1  1  0  0  0
 17 24  1  1  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
 28 31  2  0  0  0  0
 17 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  6  0  0  0
 11 38  1  6  0  0  0
M  END
>  <Mol_ID> (55)
409

>  <Formula> (55)
C28H37FO7

>  <MolWeight> (55)
504.5875832

>  <Cat> (55)
S1688

>  <Name> (55)
Betamethasone Dipropionate

>  <Synonyms> (55)
SCH 11460

>  <Target> (55)
Glucocorticoid Receptor

>  <Form> (55)
Free Base

>  <CAS> (55)
5593-20-4

>  <URL> (55)
http://selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/08042311042D

 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
    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
    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
   10.8199    3.5000    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
    8.2395    5.9849    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
   10.9394    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 17 26  1  6  0  0  0
 17 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (56)
410

>  <Formula> (56)
C22H28O5

>  <MolWeight> (56)
372.45472

>  <Cat> (56)
S1689

>  <Name> (56)
Meprednisone

>  <Synonyms> (56)
NSC 527579, SCH 4358

>  <Target> (56)
Glucocorticoid Receptor

>  <Form> (56)
free base

>  <CAS> (56)
1247-42-3

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

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/08042311042D

 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
    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
    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
   10.8199    3.5000    0.0000 C   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
    7.2496    6.9749    0.0000 O   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
   10.5771    6.6138    0.0000 O   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
   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
    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
   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    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
  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
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 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
 31 32  1  0  0  0  0
 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> (57)
411

>  <Formula> (57)
C27H37FO6

>  <MolWeight> (57)
476.5774832

>  <Cat> (57)
S1690

>  <Name> (57)
Betamethasone Valerate

>  <Synonyms> (57)
N/A

>  <Target> (57)
Glucocorticoid Receptor

>  <Form> (57)
free base

>  <CAS> (57)
2152-44-5

>  <URL> (57)
http://selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/08042311042D

 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> (58)
416

>  <Formula> (58)
C21H30O5

>  <MolWeight> (58)
362.4599

>  <Cat> (58)
S1696

>  <Name> (58)
Hydrocortisone (NSC 10483)

>  <Synonyms> (58)
Cortisol

>  <Target> (58)
Glucocorticoid Receptor

>  <Form> (58)
free base

>  <CAS> (58)
50-23-7

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

$$$$
DESOWEN (desonide).cdx
csChFnd80/08042311042D

 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> (59)
417

>  <Formula> (59)
C24H32O6

>  <MolWeight> (59)
416.50728

>  <Cat> (59)
S1701

>  <Name> (59)
Desonide

>  <Synonyms> (59)
N/A

>  <Target> (59)
Glucocorticoid Receptor

>  <Form> (59)
free base

>  <CAS> (59)
638-94-8

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

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/08042311042D

 26 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  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
    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
    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
    7.4162    5.5875    0.0000 C   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
   10.3853    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    6.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (60)
420

>  <Formula> (60)
C21H30O2

>  <MolWeight> (60)
314.4617

>  <Cat> (60)
S1705

>  <Name> (60)
Progesterone (NSC 9704)

>  <Synonyms> (60)
NSC 64377, Pregn-4-ene-3,20-dione,NSC 9704

>  <Target> (60)
Estrogen/progestogen Receptor

>  <Form> (60)
free base

>  <CAS> (60)
57-83-0

>  <URL> (60)
http://selleckchem.com/products/Progesterone(Prometrium).html

$$$$
estradiol.cdx
csChFnd80/08042311042D

 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
    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  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
    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
M  END
>  <Mol_ID> (61)
422

>  <Formula> (61)
C18H24O2

>  <MolWeight> (61)
272.38196

>  <Cat> (61)
S1709

>  <Name> (61)
Estradiol

>  <Synonyms> (61)
17¦Â-estradiol, ¦Â-Estradiol, E2, 17¦Â-Oestradiol

>  <Target> (61)
Estrogen/progestogen Receptor,Interleukins

>  <Form> (61)
free base

>  <CAS> (61)
50-28-2

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

$$$$
Levonorgestrel.cdx
csChFnd80/08042311042D

 27 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  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    3.4951    0.0000 H   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
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    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
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263    6.5774    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
  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
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 17 25  1  6  0  0  0
 25 26  3  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (62)
432

>  <Formula> (62)
C21H28O2

>  <MolWeight> (62)
312.44582

>  <Cat> (62)
S1727

>  <Name> (62)
Levonorgestrel

>  <Synonyms> (62)
D-Norgestrel

>  <Target> (62)
Estrogen/progestogen Receptor

>  <Form> (62)
free base

>  <CAS> (62)
797-63-7

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

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/08042311042D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1979    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (63)
433

>  <Formula> (63)
C15H22O3

>  <MolWeight> (63)
250.33338

>  <Cat> (63)
S1729

>  <Name> (63)
Gemfibrozil

>  <Synonyms> (63)
CI-719

>  <Target> (63)
PPAR

>  <Form> (63)
free base

>  <CAS> (63)
25812-30-0

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

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/08042311042D

 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> (64)
435

>  <Formula> (64)
C22H30O5

>  <MolWeight> (64)
374.4706

>  <Cat> (64)
S1733

>  <Name> (64)
Methylprednisolone (NSC-19987)

>  <Synonyms> (64)
NSC-19987,U 7532

>  <Target> (64)
ACE,Apoptosis related,Autophagy,Glucocorticoid Receptor,Immunology & Inflammation related,Interleukins

>  <Form> (64)
free base

>  <CAS> (64)
83-43-2

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

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/08042311042D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (65)
452

>  <Formula> (65)
C5H5N5S

>  <MolWeight> (65)
167.1917

>  <Cat> (65)
S1774

>  <Name> (65)
Thioguanine (NSC 752)

>  <Synonyms> (65)
NSC 752,6-Thioguanine, 2-Amino-6-purinethiol

>  <Target> (65)
DNA Methyltransferase

>  <Form> (65)
free base

>  <CAS> (65)
154-42-7

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

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/08042311042D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (66)
462

>  <Formula> (66)
C20H21ClO4

>  <MolWeight> (66)
360.83134

>  <Cat> (66)
S1794

>  <Name> (66)
Fenofibrate (NSC-281319)

>  <Synonyms> (66)
NSC-281319

>  <Target> (66)
Autophagy,P450 (e.g. CYP17),PPAR

>  <Form> (66)
free base

>  <CAS> (66)
49562-28-9

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

$$$$
CHENIX (chenodiol).cdx
csChFnd80/08042311042D

 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  2  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  1  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
    7.2662    0.7024    0.0000 O   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
    3.6331    0.0000    0.0000 H   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
    9.9542    5.6950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    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
    8.6019    6.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8101    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    8.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 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  6  0  0  0
  8 19  1  6  0  0  0
  5 20  1  1  0  0  0
  4 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  6  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
M  END
>  <Mol_ID> (67)
474

>  <Formula> (67)
C24H40O4

>  <MolWeight> (67)
392.572

>  <Cat> (67)
S1843

>  <Name> (67)
Chenodeoxycholic Acid

>  <Synonyms> (67)
Chenodiol, Chenodesoxycholic acid, Chenocholic acid,CDCA

>  <Target> (67)
FXR

>  <Form> (67)
free base

>  <CAS> (67)
474-25-9

>  <URL> (67)
http://selleckchem.com/products/Chenodeoxycholic-acid.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (68)
489

>  <Formula> (68)
C32H37NO8

>  <MolWeight> (68)
563.63808

>  <Cat> (68)
S1972

>  <Name> (68)
Tamoxifen (ICI 46474) Citrate

>  <Synonyms> (68)
Istubal,ICI 46474 Citrate

>  <Target> (68)
Apoptosis related,Autophagy,Estrogen/progestogen Receptor,HSP (HSP90)

>  <Form> (68)
Citrate

>  <CAS> (68)
54965-24-1

>  <URL> (68)
http://selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
Synephrine.cdx
csChFnd80/08042311042D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (69)
503

>  <Formula> (69)
C9H13NO2

>  <MolWeight> (69)
167.20502

>  <Cat> (69)
S2362

>  <Name> (69)
Synephrine

>  <Synonyms> (69)
Oxedrine

>  <Target> (69)
Adrenergic Receptor

>  <Form> (69)
free base

>  <CAS> (69)
94-07-5

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

$$$$
Yohimbine hydrochloride.cdx
csChFnd80/08042311042D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.4388    4.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (70)
511

>  <Formula> (70)
C21H27ClN2O3

>  <MolWeight> (70)
390.90368

>  <Cat> (70)
S2373

>  <Name> (70)
Yohimbine HCl

>  <Synonyms> (70)
Antagonil

>  <Target> (70)
Adrenergic Receptor

>  <Form> (70)
Hydrochloride

>  <CAS> (70)
65-19-0

>  <URL> (70)
http://selleckchem.com/products/Yohimbine-hydrochloride(Antagonil).html

$$$$
Metoprolol tartrate.cdx
csChFnd80/08042311042D

 48 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (71)
528

>  <Formula> (71)
C34H56N2O12

>  <MolWeight> (71)
684.81464

>  <Cat> (71)
S1856

>  <Name> (71)
Metoprolol Tartrate

>  <Synonyms> (71)
CGP 2175E

>  <Target> (71)
Adrenergic Receptor

>  <Form> (71)
Tartrate

>  <CAS> (71)
56392-17-7

>  <URL> (71)
http://selleckchem.com/products/metoprolol-tartrate.html

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/08042311042D

 26 24  0  0  0  0  0  0  0  0999 V2000
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 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
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 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 21  2  0  0  0  0
 16 22  1  1  0  0  0
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 18 24  1  6  0  0  0
 16 25  1  6  0  0  0
M  END
>  <Mol_ID> (72)
530

>  <Formula> (72)
C12H19NO10

>  <MolWeight> (72)
337.27996

>  <Cat> (72)
S2615

>  <Name> (72)
Noradrenaline bitartrate monohydrate

>  <Synonyms> (72)
Levophed

>  <Target> (72)
Adrenergic Receptor

>  <Form> (72)
bitartrate monohydrate

>  <CAS> (72)
108341-18-0

>  <URL> (72)
http://selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/08042311042D

 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
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    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
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   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6251    2.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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M  END
>  <Mol_ID> (73)
533

>  <Formula> (73)
C19H21ClN2O3S

>  <MolWeight> (73)
392.89964

>  <Cat> (73)
S2046

>  <Name> (73)
Pioglitazone HCl

>  <Synonyms> (73)
AD-4833, U-72107E

>  <Target> (73)
Ferroptosis,P450 (e.g. CYP17),PPAR

>  <Form> (73)
Hydrochloride

>  <CAS> (73)
112529-15-4

>  <URL> (73)
http://selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
RG108.cdx
csChFnd80/08042311042D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.9792    4.6632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 23 17  1  0  0  0  0
 14 24  1  0  0  0  0
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  1 26  1  1  0  0  0
M  END
>  <Mol_ID> (74)
566

>  <Formula> (74)
C19H14N2O4

>  <MolWeight> (74)
334.32546

>  <Cat> (74)
S2821

>  <Name> (74)
RG108

>  <Synonyms> (74)
N-Phthalyl-L-tryptophan

>  <Target> (74)
DNA Methyltransferase

>  <Form> (74)
free base

>  <CAS> (74)
48208-26-0

>  <URL> (74)
http://selleckchem.com/products/rg108.html

$$$$
RITA (NSC 652287).cdx
csChFnd80/08042311042D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.5024    2.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
  2  9  1  0  0  0  0
 13 14  2  0  0  0  0
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 13 18  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
>  <Mol_ID> (75)
581

>  <Formula> (75)
C14H12O3S2

>  <MolWeight> (75)
292.37328

>  <Cat> (75)
S2781

>  <Name> (75)
RITA (NSC 652287)

>  <Synonyms> (75)
N/A

>  <Target> (75)
E3 Ligase ,p53

>  <Form> (75)
free base

>  <CAS> (75)
213261-59-7

>  <URL> (75)
http://selleckchem.com/products/rita-nsc-652287.html

$$$$
WP1066.cdx
csChFnd80/08042311042D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (76)
589

>  <Formula> (76)
C17H14BrN3O

>  <MolWeight> (76)
356.21656

>  <Cat> (76)
S2796

>  <Name> (76)
WP1066

>  <Synonyms> (76)
N/A

>  <Target> (76)
Apoptosis related,JAK,STAT

>  <Form> (76)
free base

>  <CAS> (76)
857064-38-1

>  <URL> (76)
http://selleckchem.com/products/wp1066.html

$$$$
Synephrine hydrochloride.cdx
csChFnd80/08042311042D

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  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (77)
601

>  <Formula> (77)
C9H14ClNO2

>  <MolWeight> (77)
203.66596

>  <Cat> (77)
S2438

>  <Name> (77)
Synephrine HCl

>  <Synonyms> (77)
N/A

>  <Target> (77)
Adrenergic Receptor

>  <Form> (77)
Hydrochloride

>  <CAS> (77)
5985-28-4

>  <URL> (77)
http://selleckchem.com/products/synephrine-hcl.html

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/08042311042D

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   10.3645    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5769    5.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769    8.4921    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
  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
  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  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  1  0  0  0
  7 16  1  1  0  0  0
  1 17  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  1  1  0  0  0  0
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 25 21  1  0  0  0  0
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M  END
>  <Mol_ID> (78)
604

>  <Formula> (78)
C26H32N2O

>  <MolWeight> (78)
388.54508

>  <Cat> (78)
S2803

>  <Name> (78)
Galeterone

>  <Synonyms> (78)
TOK-001

>  <Target> (78)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (78)
free base

>  <CAS> (78)
851983-85-2

>  <URL> (78)
http://selleckchem.com/products/galeterone-tok-001.html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/08042311042D

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   10.0207   13.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (79)
605

>  <Formula> (79)
C41H42N4O8

>  <MolWeight> (79)
718.79418

>  <Cat> (79)
S1786

>  <Name> (79)
Verteporfin (CL 318952)

>  <Synonyms> (79)
CL 318952, Visudyne

>  <Target> (79)
Apoptosis related,Autophagy,TEAD,VDA,YAP

>  <Form> (79)
free base

>  <CAS> (79)
129497-78-5

>  <URL> (79)
http://selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
mestranol.cdx
csChFnd80/08042311042D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (80)
631

>  <Formula> (80)
C21H26O2

>  <MolWeight> (80)
310.42994

>  <Cat> (80)
S2125

>  <Name> (80)
Mestranol

>  <Synonyms> (80)
N/A

>  <Target> (80)
Estrogen/progestogen Receptor

>  <Form> (80)
free base

>  <CAS> (80)
72-33-3

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

$$$$
Naftopidil.cdx
csChFnd80/08042311042D

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    2.8000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6757    3.6289    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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  8  9  1  0  0  0  0
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 10  3  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 21 15  1  0  0  0  0
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 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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (81)
632

>  <Formula> (81)
C24H28N2O3

>  <MolWeight> (81)
392.49072

>  <Cat> (81)
S2126

>  <Name> (81)
Naftopidil

>  <Synonyms> (81)
KT-611

>  <Target> (81)
Adrenergic Receptor

>  <Form> (81)
Free Base

>  <CAS> (81)
57149-07-2

>  <URL> (81)
http://selleckchem.com/products/Naftopidil(Flivas).html

$$$$
Dexamethasone acetate.cdx
csChFnd80/08042311042D

 33 36  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
    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
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   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8556    5.1900    0.0000 O   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 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 O   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
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  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
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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
 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  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
 23 25  2  0  0  0  0
  5 26  1  1  0  0  0
 14 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
 16 33  1  6  0  0  0
M  END
>  <Mol_ID> (82)
639

>  <Formula> (82)
C24H31FO6

>  <MolWeight> (82)
434.4977432

>  <Cat> (82)
S3124

>  <Name> (82)
Dexamethasone Acetate

>  <Synonyms> (82)
NSC 39471,Dexamethasone 21-acetate

>  <Target> (82)
Complement System,COVID-19,IL Receptor

>  <Form> (82)
free base

>  <CAS> (82)
1177-87-3

>  <URL> (82)
http://selleckchem.com/products/dexamethasone-acetate.html

$$$$
Ethynodiol diacetate.cdx
csChFnd80/08042311042D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1322    8.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3446    9.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1683    7.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1237    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7209    4.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4818    6.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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 10  1  0  0  0  0
 10  5  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 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
 22 23  3  0  0  0  0
 17 22  1  0  0  0  0
 17 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
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (83)
640

>  <Formula> (83)
C24H32O4

>  <MolWeight> (83)
384.50848

>  <Cat> (83)
S3160

>  <Name> (83)
Ethynodiol diacetate

>  <Synonyms> (83)
8080 CB,Ethynodiol acetate

>  <Target> (83)
Estrogen/progestogen Receptor

>  <Form> (83)
free base

>  <CAS> (83)
297-76-7

>  <URL> (83)
http://selleckchem.com/products/ethynodiol-diacetate.html

$$$$
Andrographolide.cdx
csChFnd80/08042311042D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0523    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0523    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2647    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.2647    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3523    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3143    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5300    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8300    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    4.1899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4238    5.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8833    0.8635    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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  2 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  0  0  0  0
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  2 25  1  1  0  0  0
  3 26  1  1  0  0  0
M  END
>  <Mol_ID> (84)
689

>  <Formula> (84)
C20H30O5

>  <MolWeight> (84)
350.4492

>  <Cat> (84)
S2261

>  <Name> (84)
Andrographolide

>  <Synonyms> (84)
N/A

>  <Target> (84)
NF-¦ÊB

>  <Form> (84)
free base

>  <CAS> (84)
5508-58-7

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

$$$$
Cryptotanshinone.cdx
csChFnd80/08042311042D

 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
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    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (85)
706

>  <Formula> (85)
C19H20O3

>  <MolWeight> (85)
296.3603

>  <Cat> (85)
S2285

>  <Name> (85)
Cryptotanshinone

>  <Synonyms> (85)
Tanshinone C

>  <Target> (85)
Apoptosis related,Autophagy,STAT

>  <Form> (85)
free base

>  <CAS> (85)
35825-57-1

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

$$$$
Gramine.cdx
csChFnd80/08042311042D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7764    0.0000 C   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
    1.2124    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (86)
719

>  <Formula> (86)
C11H14N2

>  <MolWeight> (86)
174.24226

>  <Cat> (86)
S2304

>  <Name> (86)
Gramine

>  <Synonyms> (86)
N/A

>  <Target> (86)
ADC Cytotoxin,AdipoR,Adrenergic Receptor

>  <Form> (86)
free base

>  <CAS> (86)
87-52-5

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

$$$$
Indole-3-carbinol.cdx
csChFnd80/08042311042D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    4.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (87)
728

>  <Formula> (87)
C9H9NO

>  <MolWeight> (87)
147.17386

>  <Cat> (87)
S2313

>  <Name> (87)
Indole-3-carbinol

>  <Synonyms> (87)
N/A

>  <Target> (87)
NF-¦ÊB

>  <Form> (87)
free base

>  <CAS> (87)
700-06-1

>  <URL> (87)
http://selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/08042311042D

 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
    7.2704    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    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
    8.4828    6.2951    0.0000 C   0  0  0  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
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    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  2  0  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
 12 13  2  0  0  0  0
 13  9  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
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (88)
729

>  <Formula> (88)
C15H10O6

>  <MolWeight> (88)
286.2363

>  <Cat> (88)
S2314

>  <Name> (88)
Kaempferol (NSC 407289)

>  <Synonyms> (88)
Robigenin

>  <Target> (88)
Estrogen/progestogen Receptor,Fatty Acid Synthase

>  <Form> (88)
free base

>  <CAS> (88)
520-18-3

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

$$$$
Luteolin.cdx
csChFnd80/08042311042D

 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> (89)
733

>  <Formula> (89)
C15H10O6

>  <MolWeight> (89)
286.2363

>  <Cat> (89)
S2320

>  <Name> (89)
Luteolin

>  <Synonyms> (89)
Luteoline, Luteolol, Digitoflavone

>  <Target> (89)
ADC Cytotoxin,PDE

>  <Form> (89)
free base

>  <CAS> (89)
491-70-3

>  <URL> (89)
https://www.selleckchem.com/products/luteolin.html

$$$$
Magnolol.cdx
csChFnd80/08042311042D

 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> (90)
734

>  <Formula> (90)
C18H18O2

>  <MolWeight> (90)
266.33432

>  <Cat> (90)
S2321

>  <Name> (90)
Magnolol

>  <Synonyms> (90)
NSC 293099

>  <Target> (90)
Fungal,NF-¦ÊB

>  <Form> (90)
free base

>  <CAS> (90)
528-43-8

>  <URL> (90)
http://selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
Oxymatrine.cdx
csChFnd80/08042311042D

 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
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 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
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 17 12  1  0  0  0  0
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  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> (91)
747

>  <Formula> (91)
C15H24N2O2

>  <MolWeight> (91)
264.36326

>  <Cat> (91)
S2338

>  <Name> (91)
Oxymatrine

>  <Synonyms> (91)
Matrine N-oxide

>  <Target> (91)
Immunology & Inflammation related

>  <Form> (91)
free base

>  <CAS> (91)
16837-52-8

>  <URL> (91)
http://selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Parthenolide.cdx
csChFnd80/08042311042D

 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
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    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
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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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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
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  8 13  1  1  0  0  0
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 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> (92)
749

>  <Formula> (92)
C15H20O3

>  <MolWeight> (92)
248.3175

>  <Cat> (92)
S2341

>  <Name> (92)
(-)-Parthenolide

>  <Synonyms> (92)
N/A

>  <Target> (92)
HDAC,MDM2/MDMX,NF-¦ÊB,p53

>  <Form> (92)
free base

>  <CAS> (92)
20554-84-1

>  <URL> (92)
http://selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Clonidine HCl.cdx
csChFnd80/08042311042D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 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
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (93)
772

>  <Formula> (93)
C9H10Cl3N3

>  <MolWeight> (93)
266.5548

>  <Cat> (93)
S2458

>  <Name> (93)
Clonidine HCl

>  <Synonyms> (93)
Kapvay

>  <Target> (93)
Adrenergic Receptor,Autophagy

>  <Form> (93)
Hydrochloride

>  <CAS> (93)
4205-91-8

>  <URL> (93)
http://selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
S3942 Cardamonin.cdx
csChFnd80/08042311042D

 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
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    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
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 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 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> (94)
774

>  <Formula> (94)
C16H14O4

>  <MolWeight> (94)
270.27996

>  <Cat> (94)
S3942

>  <Name> (94)
Cardamonin

>  <Synonyms> (94)
Alpinetin chalcone

>  <Target> (94)
TRP Channel

>  <Form> (94)
free base

>  <CAS> (94)
18956-16-6

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

$$$$
Estriol.cdx
csChFnd80/08042311042D

 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
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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
    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
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  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> (95)
776

>  <Formula> (95)
C18H24O3

>  <MolWeight> (95)
288.38136

>  <Cat> (95)
S2466

>  <Name> (95)
Estriol

>  <Synonyms> (95)
NSC-12169

>  <Target> (95)
Estrogen/progestogen Receptor

>  <Form> (95)
free base

>  <CAS> (95)
50-27-1

>  <URL> (95)
http://selleckchem.com/products/Estriol(Oestriol).html

$$$$
Hexestrol.cdx
csChFnd80/08042311042D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (96)
780

>  <Formula> (96)
C18H22O2

>  <MolWeight> (96)
270.36608

>  <Cat> (96)
S2473

>  <Name> (96)
Hexestrol

>  <Synonyms> (96)
Bibenzyl

>  <Target> (96)
Estrogen/progestogen Receptor

>  <Form> (96)
free base

>  <CAS> (96)
84-16-2

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

$$$$
WAY362450.cdx
csChFnd80/08042311042D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1288    7.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6318    8.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1985    5.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4775    4.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    5.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4638    6.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    7.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5925    7.5686    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8846    4.7888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 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> (97)
789

>  <Formula> (97)
C25H24F2N2O3

>  <MolWeight> (97)
438.4664664

>  <Cat> (97)
S2694

>  <Name> (97)
Turofexorate Isopropyl (XL335)

>  <Synonyms> (97)
Fxr 450

>  <Target> (97)
FXR

>  <Form> (97)
free base

>  <CAS> (97)
629664-81-9

>  <URL> (97)
http://selleckchem.com/products/way-362450.html

$$$$
Olanzapine.cdx
csChFnd80/08042311042D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 N   0  0  0  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
    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    8.4484    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  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  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (98)
799

>  <Formula> (98)
C17H20N4S

>  <MolWeight> (98)
312.4325

>  <Cat> (98)
S2493

>  <Name> (98)
Olanzapine

>  <Synonyms> (98)
LY170053,Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera

>  <Target> (98)
5-HT Receptor,Dopamine Receptor

>  <Form> (98)
free base

>  <CAS> (98)
132539-06-1

>  <URL> (98)
http://selleckchem.com/products/Olanzapine(Zyprexa).html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/08042311042D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0933    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4537    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    8.6628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106    7.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    5.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   14.5951    1.2124    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
 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> (99)
807

>  <Formula> (99)
C22H23N3O7S

>  <MolWeight> (99)
473.49892

>  <Cat> (99)
S2505

>  <Name> (99)
Rosiglitazone (BRL-49653) maleate

>  <Synonyms> (99)
BRL-49653C

>  <Target> (99)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (99)
Maleate

>  <CAS> (99)
155141-29-0

>  <URL> (99)
http://selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
Sotalol HCl.cdx
csChFnd80/08042311042D

 19 18  0  0  0  0  0  0  0  0999 V2000
    5.5878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7878    3.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    2.7834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    3.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.9958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (100)
809

>  <Formula> (100)
C12H21ClN2O3S

>  <MolWeight> (100)
308.82474

>  <Cat> (100)
S2509

>  <Name> (100)
Sotalol HCl

>  <Synonyms> (100)
MJ-1999

>  <Target> (100)
Adrenergic Receptor

>  <Form> (100)
Hydrochloride

>  <CAS> (100)
959-24-0

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

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/08042311042D

 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
    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 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 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
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9624    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5098    2.5083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  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
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (101)
814

>  <Formula> (101)
C20H24ClN

>  <MolWeight> (101)
313.86426

>  <Cat> (101)
S2517

>  <Name> (101)
Maprotiline HCl

>  <Synonyms> (101)
N/A

>  <Target> (101)
Adrenergic Receptor

>  <Form> (101)
Hydrochloride

>  <CAS> (101)
10347-81-6

>  <URL> (101)
http://selleckchem.com/products/Maprotiline-hydrochloride.html

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/08042311042D

 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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.2001    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9201    3.3104    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (102)
815

>  <Formula> (102)
C14H15ClN2

>  <MolWeight> (102)
246.7353

>  <Cat> (102)
S2519

>  <Name> (102)
Naphazoline HCl

>  <Synonyms> (102)
N/A

>  <Target> (102)
Adrenergic Receptor

>  <Form> (102)
Hydrochloride

>  <CAS> (102)
550-99-2

>  <URL> (102)
http://selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

$$$$
Epinephrine bitartrate.cdx
csChFnd80/08042311042D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.4122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    5.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8193    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2484    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    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
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (103)
816

>  <Formula> (103)
C13H19NO9

>  <MolWeight> (103)
333.29126

>  <Cat> (103)
S2521

>  <Name> (103)
Epinephrine bitartrate

>  <Synonyms> (103)
Adrenalinium

>  <Target> (103)
Adrenergic Receptor

>  <Form> (103)
tartrate

>  <CAS> (103)
51-42-3

>  <URL> (103)
http://selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/08042311042D

 24 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    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  1  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
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    4.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    0.7477    0.0000 H   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
    6.7496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4784    2.6542    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  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
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
M  END
>  <Mol_ID> (104)
823

>  <Formula> (104)
C17H22ClNO3

>  <MolWeight> (104)
323.81448

>  <Cat> (104)
S2533

>  <Name> (104)
Ritodrine HCl

>  <Synonyms> (104)
NSC 291565,DU 21220, Ritodrine

>  <Target> (104)
Adrenergic Receptor

>  <Form> (104)
Hydrochloride

>  <CAS> (104)
23239-51-2

>  <URL> (104)
http://selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

$$$$
Toremifene Citrate.cdx
csChFnd80/08042311042D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079   10.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204   12.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328   12.9683    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   10.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   12.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   12.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   12.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7284    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5160    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
  2 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
  7 20  2  0  0  0  0
 20 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
 21 25  2  0  0  0  0
 21 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 25  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 33 41  1  0  0  0  0
 35 42  1  0  0  0  0
M  END
>  <Mol_ID> (105)
832

>  <Formula> (105)
C32H36ClNO8

>  <MolWeight> (105)
598.08314

>  <Cat> (105)
S1776

>  <Name> (105)
Toremifene Citrate (NK 622)

>  <Synonyms> (105)
NSC 613680,NK 622 Citrate

>  <Target> (105)
Estrogen/progestogen Receptor

>  <Form> (105)
Citrate

>  <CAS> (105)
89778-27-8

>  <URL> (105)
http://selleckchem.com/products/Toremifene-Citrate(Fareston).html

$$$$
Clomifene citrate.cdx
csChFnd80/08042311042D

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.6037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    7.6061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6330    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9954    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 10 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
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (106)
850

>  <Formula> (106)
C32H36ClNO8

>  <MolWeight> (106)
598.08314

>  <Cat> (106)
S2561

>  <Name> (106)
Clomifene citrate

>  <Synonyms> (106)
NSC 35770, Clomiphene citrate

>  <Target> (106)
Estrogen/progestogen Receptor

>  <Form> (106)
Citrate

>  <CAS> (106)
50-41-9

>  <URL> (106)
http://selleckchem.com/products/Clomifene-citrate-Serophene.html

$$$$
Cortisone acetate.cdx
csChFnd80/08042311042D

 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
    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
    3.6373    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
   10.3977    6.2495    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
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    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
    9.9542    4.2703    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
 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> (107)
853

>  <Formula> (107)
C23H30O6

>  <MolWeight> (107)
402.4807

>  <Cat> (107)
S2559

>  <Name> (107)
Cortisone acetate

>  <Synonyms> (107)
Cortone,NSC 49420

>  <Target> (107)
Glucocorticoid Receptor

>  <Form> (107)
free base

>  <CAS> (107)
50-04-4

>  <URL> (107)
http://selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/08042311042D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   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
    8.4744    2.1000    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
   11.4472    1.4972    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
  3  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  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (108)
854

>  <Formula> (108)
C11H18ClNO3

>  <MolWeight> (108)
247.71852

>  <Cat> (108)
S2566

>  <Name> (108)
Isoprenaline (NCI-C55630) HCl

>  <Synonyms> (108)
NCI-c55630,Isoproterenol hydrochloride

>  <Target> (108)
Adrenergic Receptor

>  <Form> (108)
Hydrochloride

>  <CAS> (108)
51-30-9

>  <URL> (108)
http://selleckchem.com/products/Isoprenaline-hydrochloride.html

$$$$
Rosiglitazone.cdx
csChFnd80/08042311042D

 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> (109)
855

>  <Formula> (109)
C18H19N3O3S

>  <MolWeight> (109)
357.42676

>  <Cat> (109)
S2556

>  <Name> (109)
Rosiglitazone (BRL 49653)

>  <Synonyms> (109)
BRL 49653

>  <Target> (109)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (109)
Free Base

>  <CAS> (109)
122320-73-4

>  <URL> (109)
http://selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
GW3965 hydrochloride.cdx
csChFnd80/08042311042D

 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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   12.0949    4.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   15.7238    4.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    6.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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  2  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 38 39  2  0  0  0  0
 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> (110)
858

>  <Formula> (110)
C33H32Cl2F3NO3

>  <MolWeight> (110)
618.5132896

>  <Cat> (110)
S2630

>  <Name> (110)
GW3965 HCl

>  <Synonyms> (110)
N/A

>  <Target> (110)
Liver X Receptor

>  <Form> (110)
hydrochloride

>  <CAS> (110)
405911-17-3

>  <URL> (110)
http://selleckchem.com/products/gw3965.html

$$$$
937174-76-0.cdx
csChFnd80/08042311042D

 31 34  0  0  0  0  0  0  0  0999 V2000
    5.7039    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9163    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3315    4.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  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
 18 17  1  1  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (111)
892

>  <Formula> (111)
C21H27N7O3

>  <MolWeight> (111)
425.48418

>  <Cat> (111)
S1113

>  <Name> (111)
GSK690693

>  <Synonyms> (111)
N/A

>  <Target> (111)
Akt,AMPK,Autophagy,DAPK,PKA,PKC,STING,ULK

>  <Form> (111)
free base

>  <CAS> (111)
937174-76-0

>  <URL> (111)
http://selleckchem.com/products/GSK690693.html

$$$$
LIDEX-E (fluocinonide).cdx
csChFnd80/08042311042D

 37 41  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
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    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
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8248    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3065    8.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6295   10.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  2  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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 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
  7 25  1  6  0  0  0
 11 26  1  6  0  0  0
 17 27  1  6  0  0  0
 16 28  1  6  0  0  0
 27 29  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
 23 32  1  0  0  0  0
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 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (112)
893

>  <Formula> (112)
C26H32F2O7

>  <MolWeight> (112)
494.5248864

>  <Cat> (112)
S2608

>  <Name> (112)
Fluocinonide

>  <Synonyms> (112)
Vanos,nsc 101791

>  <Target> (112)
Glucocorticoid Receptor

>  <Form> (112)
free base

>  <CAS> (112)
356-12-7

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

$$$$
Curcumin.cdx
csChFnd80/08042311042D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7743    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  2  9  1  0  0  0  0
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 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (113)
895

>  <Formula> (113)
C21H20O6

>  <MolWeight> (113)
368.3799

>  <Cat> (113)
S1848

>  <Name> (113)
Curcumin

>  <Synonyms> (113)
Diferuloylmethane, Natural Yellow 3, Turmeric yellow

>  <Target> (113)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HCV,HDAC,Histone Acetyltransferase,HIV,Influenza Virus,NF-¦ÊB,Nrf2

>  <Form> (113)
free base

>  <CAS> (113)
458-37-7

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

$$$$
Prednisolone acetate.cdx
csChFnd80/08042311042D

 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
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   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 21  2  0  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 14 24  1  1  0  0  0
 12 25  1  1  0  0  0
 10 26  1  6  0  0  0
 11 27  1  6  0  0  0
 17 28  1  6  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (114)
898

>  <Formula> (114)
C23H30O6

>  <MolWeight> (114)
402.4807

>  <Cat> (114)
S2570

>  <Name> (114)
Prednisolone Acetate

>  <Synonyms> (114)
Omnipred,Prednisolone-21-acetate

>  <Target> (114)
Glucocorticoid Receptor

>  <Form> (114)
free base

>  <CAS> (114)
52-21-1

>  <URL> (114)
http://selleckchem.com/products/Prednisolone-acetate-Omnipred.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/08042311042D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 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 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
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (115)
899

>  <Formula> (115)
C6H8O4

>  <MolWeight> (115)
144.12532

>  <Cat> (115)
S2586

>  <Name> (115)
Dimethyl Fumarate

>  <Synonyms> (115)
DMF,Tecfidera,BG-12

>  <Target> (115)
Nrf2

>  <Form> (115)
free base

>  <CAS> (115)
624-49-7

>  <URL> (115)
http://selleckchem.com/products/dimethyl-Fumarate.html

$$$$
GSK1120212.cdx
csChFnd80/08042311042D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    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    4.8927    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9903    0.0000 O   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
   10.3869    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 O   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
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 I   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
    8.4786    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0927    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
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 10 19  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 14 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 14  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (116)
901

>  <Formula> (116)
C26H23FIN5O4

>  <MolWeight> (116)
615.3947932

>  <Cat> (116)
S2673

>  <Name> (116)
Trametinib (GSK1120212)

>  <Synonyms> (116)
JTP-74057, Mekinist

>  <Target> (116)
Apoptosis related,Autophagy,MEK

>  <Form> (116)
free base

>  <CAS> (116)
871700-17-3

>  <URL> (116)
http://selleckchem.com/products/gsk1120212-jtp-74057.html

$$$$
BMY7378.cdx
csChFnd80/08042311042D

 30 31  0  0  0  0  0  0  0  0999 V2000
    9.9560    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9560    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1684    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3808    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3808    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1684    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5891    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7973    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5891    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8015    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0139    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0139    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8015    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5891    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2222    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4304    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6386    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8511    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0635    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0635    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8511    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6386    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3425    5.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2792    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5792    7.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2098    7.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4304    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8511    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9165    3.9893    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5165    3.9893    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
  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  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 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
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 22 27  2  0  0  0  0
 18 28  2  0  0  0  0
M  END
>  <Mol_ID> (117)
905

>  <Formula> (117)
C22H33Cl2N3O3

>  <MolWeight> (117)
458.42172

>  <Cat> (117)
S2691

>  <Name> (117)
BMY 7378 Dihydrochloride

>  <Synonyms> (117)
N/A

>  <Target> (117)
5-HT Receptor,Adrenergic Receptor

>  <Form> (117)
Dihydrochloride

>  <CAS> (117)
21102-95-4

>  <URL> (117)
http://selleckchem.com/products/bmy-7378.html

$$$$
Ciprofibrate.cdx
csChFnd80/08042311042D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.0082    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    4.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2660    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (118)
906

>  <Formula> (118)
C13H14Cl2O3

>  <MolWeight> (118)
289.15446

>  <Cat> (118)
S2665

>  <Name> (118)
Ciprofibrate

>  <Synonyms> (118)
Win-35833

>  <Target> (118)
PPAR

>  <Form> (118)
free base

>  <CAS> (118)
52214-84-3

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

$$$$
Geldanamycin.cdx
csChFnd80/08042311042D

 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
    4.8413    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.5118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    5.2118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9035    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4474    2.6792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2703    3.8118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4474    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    3.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7011    3.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.8785    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3630    2.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6655    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7582    2.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 25  4  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> (119)
909

>  <Formula> (119)
C29H40N2O9

>  <MolWeight> (119)
560.6359

>  <Cat> (119)
S2713

>  <Name> (119)
Geldanamycin (NSC 122750)

>  <Synonyms> (119)
NSC 122750

>  <Target> (119)
Antineoplastic and Immunosuppressive Antibiotics,Antiviral,Autophagy,HSP (HSP90)

>  <Form> (119)
free base

>  <CAS> (119)
30562-34-6

>  <URL> (119)
http://selleckchem.com/products/geldanamycin.html

$$$$
GDC 0980.cdx
csChFnd80/08042311042D

 35 39  0  0  0  0  0  0  0  0999 V2000
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   12.0705    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> (120)
922

>  <Formula> (120)
C23H30N8O3S

>  <MolWeight> (120)
498.6011

>  <Cat> (120)
S2696

>  <Name> (120)
Apitolisib (GDC-0980)

>  <Synonyms> (120)
RG7422, GNE 390

>  <Target> (120)
Apoptosis related,Autophagy,mTOR,PI3K

>  <Form> (120)
free base

>  <CAS> (120)
1032754-93-0

>  <URL> (120)
http://selleckchem.com/products/GDC-0980-RG7422.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/08042311042D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.0404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2982    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5064    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    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
  3  4  2  0  0  0  0
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  6  7  1  0  0  0  0
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 13  8  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (121)
925

>  <Formula> (121)
C24H26N2O4

>  <MolWeight> (121)
406.47424

>  <Cat> (121)
S1831

>  <Name> (121)
Carvedilol

>  <Synonyms> (121)
BM-14190, SKF 105517

>  <Target> (121)
Adrenergic Receptor

>  <Form> (121)
free base

>  <CAS> (121)
72956-09-3

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

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/08042311042D

 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
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    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
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    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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> (122)
926

>  <Formula> (122)
C9H14ClNO2

>  <MolWeight> (122)
203.66596

>  <Cat> (122)
S2569

>  <Name> (122)
Phenylephrine (NCI-C55641) HCl

>  <Synonyms> (122)
NCI-c55641,Phenylephrine hydrochloride,(R)-(-)-Phenylephrine hydrochloride, L-Phenylephrine hydrochloride

>  <Target> (122)
Adrenergic Receptor

>  <Form> (122)
Hydrochloride

>  <CAS> (122)
61-76-7

>  <URL> (122)
http://selleckchem.com/products/Phenylephrine-hydrochloride.html

$$$$
Medroxyprogesterone acetate.cdx
csChFnd80/08042311042D

 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
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    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
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    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 14 10  1  0  0  0  0
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 17 12  1  0  0  0  0
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 12 24  1  1  0  0  0
 10 25  1  6  0  0  0
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 11 27  1  6  0  0  0
 17 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
M  END
>  <Mol_ID> (123)
927

>  <Formula> (123)
C24H34O4

>  <MolWeight> (123)
386.52436

>  <Cat> (123)
S2567

>  <Name> (123)
Medroxyprogesterone acetate (NSC-26386)

>  <Synonyms> (123)
MPA, NSC-26386, Medroxyprogesterone 17-acetate, Farlutin

>  <Target> (123)
Estrogen/progestogen Receptor

>  <Form> (123)
Free Base

>  <CAS> (123)
71-58-9

>  <URL> (123)
http://selleckchem.com/products/Medroxyprogesterone-acetate.html

$$$$
Fluticasone propionate.cdx
csChFnd80/08042311042D

 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
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    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
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    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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> (124)
951

>  <Formula> (124)
C25H31F3O5S

>  <MolWeight> (124)
500.5708496

>  <Cat> (124)
S1992

>  <Name> (124)
Fluticasone propionate

>  <Synonyms> (124)
CCI-187881

>  <Target> (124)
Glucocorticoid Receptor

>  <Form> (124)
free base

>  <CAS> (124)
80474-14-2

>  <URL> (124)
http://selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Formoterol fumarate.cdx
csChFnd80/08042311042D

 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
   18.6310   10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1256   11.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8245   10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8353   10.1466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4374   10.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7385   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3406   11.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.3406   13.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417   14.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   14.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449   13.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4481   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1471   13.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342    8.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417   10.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   12.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9320    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1256    2.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8245    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8353    1.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4374    1.4799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7385    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3406    2.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6417    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3406    5.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417    6.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438    6.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449    5.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449    7.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5342    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417    1.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    3.9011    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
  5  7  2  0  0  0  0
  2  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 18 31  1  6  0  0  0
 21 32  1  1  0  0  0
 29 33  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
 50 53  1  0  0  0  0
 54 55  1  0  0  0  0
 55 51  1  0  0  0  0
 43 56  1  6  0  0  0
 46 57  1  1  0  0  0
 54 58  2  0  0  0  0
M  END
>  <Mol_ID> (125)
952

>  <Formula> (125)
C42H52N4O12

>  <MolWeight> (125)
804.88188

>  <Cat> (125)
S2020

>  <Name> (125)
Formoterol Hemifumarate

>  <Synonyms> (125)
Eformoterol, CGP 25827A, NSC 299587, YM 08316,Formoterol fumarate

>  <Target> (125)
Adrenergic Receptor

>  <Form> (125)
Hemifumarate

>  <CAS> (125)
43229-80-7

>  <URL> (125)
http://selleckchem.com/products/formoterol-hemifumarate.html

$$$$
MIRTAZAPINE (mirtazapine).cdx
csChFnd80/08042311042D

 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> (126)
955

>  <Formula> (126)
C17H19N3

>  <MolWeight> (126)
265.35286

>  <Cat> (126)
S2016

>  <Name> (126)
Mirtazapine

>  <Synonyms> (126)
Org3770,6-Azamianserin

>  <Target> (126)
5-HT Receptor

>  <Form> (126)
free base

>  <CAS> (126)
85650-52-8

>  <URL> (126)
http://selleckchem.com/products/mirtazapine-remeron-avanza.html

$$$$
Mometasone furoate.cdx
csChFnd80/08042311042D

 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
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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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    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
M  END
>  <Mol_ID> (127)
956

>  <Formula> (127)
C27H30Cl2O6

>  <MolWeight> (127)
521.4295

>  <Cat> (127)
S1987

>  <Name> (127)
Mometasone furoate

>  <Synonyms> (127)
SCH-32088,mometasone 17-furoate

>  <Target> (127)
Glucocorticoid Receptor

>  <Form> (127)
Furoate

>  <CAS> (127)
83919-23-7

>  <URL> (127)
http://selleckchem.com/products/mometasone-furoate.html

$$$$
Phentolamine mesilate.cdx
csChFnd80/08042311042D

 26 27  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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    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  1  6  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  3 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15  3  1  0  0  0  0
  7 16  1  0  0  0  0
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 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (128)
967

>  <Formula> (128)
C18H23N3O4S

>  <MolWeight> (128)
377.45792

>  <Cat> (128)
S2038

>  <Name> (128)
Phentolamine Mesylate

>  <Synonyms> (128)
Phentolamine methanesulfonate

>  <Target> (128)
Adrenergic Receptor

>  <Form> (128)
Mesylate

>  <CAS> (128)
65-28-1

>  <URL> (128)
http://selleckchem.com/products/phentolamine-mesilate.html

$$$$
Buflomedil hydrochloride.cdx
csChFnd80/08042311042D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9658    2.6621    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
  1  7  1  0  0  0  0
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  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (129)
975

>  <Formula> (129)
C17H26ClNO4

>  <MolWeight> (129)
343.84564

>  <Cat> (129)
S2607

>  <Name> (129)
Buflomedil HCl

>  <Synonyms> (129)
NSC 759291

>  <Target> (129)
Adrenergic Receptor

>  <Form> (129)
Hydrochloride

>  <CAS> (129)
35543-24-9

>  <URL> (129)
http://selleckchem.com/products/auflomedil-hcl.html

$$$$
Clobetasol propionate.cdx
csChFnd80/08042311042D

 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
    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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 10  5  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
 16 24  1  1  0  0  0
 14 25  1  6  0  0  0
 17 26  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
 27 30  2  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 16 33  1  6  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  2  0  0  0  0
M  END
>  <Mol_ID> (130)
976

>  <Formula> (130)
C25H32ClFO5

>  <MolWeight> (130)
466.9699832

>  <Cat> (130)
S2584

>  <Name> (130)
Clobetasol propionate

>  <Synonyms> (130)
CGP9555, CCl 4725

>  <Target> (130)
Glucocorticoid Receptor

>  <Form> (130)
free base

>  <CAS> (130)
25122-46-7

>  <URL> (130)
http://selleckchem.com/products/clobetasol-propionate.html

$$$$
Pioglitazone.cdx
csChFnd80/08042311042D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    0.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7313    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    2.8953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    2.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (131)
981

>  <Formula> (131)
C19H20N2O3S

>  <MolWeight> (131)
356.4387

>  <Cat> (131)
S2590

>  <Name> (131)
Pioglitazone (AD-4833)

>  <Synonyms> (131)
U 72107

>  <Target> (131)
PPAR

>  <Form> (131)
Free Base

>  <CAS> (131)
111025-46-8

>  <URL> (131)
https://www.selleckchem.com/products/pioglitazone.html

$$$$
Scopine.cdx
csChFnd80/08042311042D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.1048    2.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8018    2.1613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4001    3.4272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6833    3.9859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1048    5.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    3.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127    2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    1.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    4.7931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    1.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    4.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    6.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  6  0  0  0
  2 11  1  6  0  0  0
  1 12  1  1  0  0  0
  8 13  1  6  0  0  0
  4 14  1  6  0  0  0
  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (132)
996

>  <Formula> (132)
C8H13NO2

>  <MolWeight> (132)
155.19432

>  <Cat> (132)
S2545

>  <Name> (132)
Scopine

>  <Synonyms> (132)
6,7-Epoxytropine

>  <Target> (132)
Adrenergic Receptor

>  <Form> (132)
free base

>  <CAS> (132)
498-45-3

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

$$$$
Cyproterone acetate.cdx
csChFnd80/08042311042D

 32 36  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  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  1  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  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  0  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
    4.8455    0.0000    0.0000 Cl  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
    1.2082    4.8951    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
    7.2704    2.7951    0.0000 H   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 H   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
    8.0995    8.3914    0.0000 O   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
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4225    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    3.9326    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  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
  7 18  1  0  0  0  0
  2 19  2  0  0  0  0
  1 20  1  6  0  0  0
  6 20  1  6  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
 12 25  1  1  0  0  0
 17 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 17 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (133)
1000

>  <Formula> (133)
C24H29ClO4

>  <MolWeight> (133)
416.93766

>  <Cat> (133)
S2042

>  <Name> (133)
Cyproterone Acetate

>  <Synonyms> (133)
N/A

>  <Target> (133)
Androgen Receptor

>  <Form> (133)
free base

>  <CAS> (133)
427-51-0

>  <URL> (133)
http://selleckchem.com/products/cyproterone-acetate.html

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/08042311042D

 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> (134)
1011

>  <Formula> (134)
C22H35NO8

>  <MolWeight> (134)
441.5152

>  <Cat> (134)
S1206

>  <Name> (134)
Bisoprolol fumarate

>  <Synonyms> (134)
EMD33512

>  <Target> (134)
Adrenergic Receptor

>  <Form> (134)
fumarate

>  <CAS> (134)
104344-23-2

>  <URL> (134)
http://selleckchem.com/products/Bisoprolol-Fumarate.html

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/08042311042D

 23 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    2.5417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    3.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    6.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    1.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    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
  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
 12 14  1  0  0  0  0
  9 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
 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 20  1  0  0  0  0
M  END
>  <Mol_ID> (135)
1021

>  <Formula> (135)
C18H30ClNO3

>  <MolWeight> (135)
343.8887

>  <Cat> (135)
S1827

>  <Name> (135)
Betaxolol HCl

>  <Synonyms> (135)
SL 75212 HCl

>  <Target> (135)
Adrenergic Receptor

>  <Form> (135)
Hydrochloride

>  <CAS> (135)
63659-19-8

>  <URL> (135)
http://selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

$$$$
Sodium salicylate.cdx
csChFnd80/08042311042D

 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> (136)
1022

>  <Formula> (136)
C7H6NaO3

>  <MolWeight> (136)
161.11051

>  <Cat> (136)
S3137

>  <Name> (136)
Sodium salicylate

>  <Synonyms> (136)
2-Hydroxybenzoic acid Sodium salt,Salicylic acid Sodium salt

>  <Target> (136)
NF-¦ÊB

>  <Form> (136)
sodium salt

>  <CAS> (136)
54-21-7

>  <URL> (136)
http://selleckchem.com/products/sodium-salicylate.html

$$$$
TPCA-1.cdx
csChFnd80/08042311042D

 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
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  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (137)
1025

>  <Formula> (137)
C12H10FN3O2S

>  <MolWeight> (137)
279.2901032

>  <Cat> (137)
S2824

>  <Name> (137)
TPCA-1

>  <Synonyms> (137)
GW683965

>  <Target> (137)
Apoptosis related,I¦ÊB/IKK,NF-¦ÊB,STAT

>  <Form> (137)
free base

>  <CAS> (137)
507475-17-4

>  <URL> (137)
http://selleckchem.com/products/tpca-1.html

$$$$
Estradiol Valerate.cdx
csChFnd80/08042311042D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 17 12  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
 25 26  1  0  0  0  0
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 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
M  END
>  <Mol_ID> (138)
1028

>  <Formula> (138)
C23H32O3

>  <MolWeight> (138)
356.49838

>  <Cat> (138)
S3149

>  <Name> (138)
Estradiol valerate

>  <Synonyms> (138)
E2V

>  <Target> (138)
Estrogen/progestogen Receptor

>  <Form> (138)
free base

>  <CAS> (138)
979-32-8

>  <URL> (138)
http://selleckchem.com/products/estradiol-valerate.html

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/08042311042D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    4.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 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
  6 13  2  0  0  0  0
M  END
>  <Mol_ID> (139)
1043

>  <Formula> (139)
C9H12ClNO3

>  <MolWeight> (139)
217.64948

>  <Cat> (139)
S3185

>  <Name> (139)
Adrenalone HCl

>  <Synonyms> (139)
N/A

>  <Target> (139)
Adrenergic Receptor

>  <Form> (139)
HCl

>  <CAS> (139)
62-13-5

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

$$$$
Reboxetine mesylate.cdx
csChFnd80/08042311042D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2040    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (140)
1045

>  <Formula> (140)
C20H27NO6S

>  <MolWeight> (140)
409.49648

>  <Cat> (140)
S3199

>  <Name> (140)
Reboxetine mesylate

>  <Synonyms> (140)
PNU 155950E, FCE20124 mesylate

>  <Target> (140)
Others

>  <Form> (140)
Mesylate

>  <CAS> (140)
98769-84-7

>  <URL> (140)
http://selleckchem.com/products/reboxetine-mesylate.html

$$$$
Xylazine HCl.cdx
csChFnd80/08042311042D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (141)
1049

>  <Formula> (141)
C12H17ClN2S

>  <MolWeight> (141)
256.79478

>  <Cat> (141)
S2516

>  <Name> (141)
Xylazine HCl

>  <Synonyms> (141)
BAY 1470 hydrochloride

>  <Target> (141)
Adrenergic Receptor

>  <Form> (141)
Hydrochloride

>  <CAS> (141)
23076-35-9

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

$$$$
ARN-509.cdx
csChFnd80/08042311042D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (142)
1054

>  <Formula> (142)
C21H15F4N5O2S

>  <MolWeight> (142)
477.4347128

>  <Cat> (142)
S2840

>  <Name> (142)
Apalutamide?(ARN-509)

>  <Synonyms> (142)
N/A

>  <Target> (142)
Androgen Receptor

>  <Form> (142)
free base

>  <CAS> (142)
956104-40-8

>  <URL> (142)
http://selleckchem.com/products/arn-509.html

$$$$
Equol.cdx
csChFnd80/08042311042D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (143)
1064

>  <Formula> (143)
C15H14O3

>  <MolWeight> (143)
242.26986

>  <Cat> (143)
S2450

>  <Name> (143)
Equol

>  <Synonyms> (143)
N/A

>  <Target> (143)
Estrogen/progestogen Receptor

>  <Form> (143)
free base

>  <CAS> (143)
531-95-3

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

$$$$
StemRegenin 1.cdx
csChFnd80/08042311042D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  1 31  1  0  0  0  0
M  END
>  <Mol_ID> (144)
1067

>  <Formula> (144)
C24H23N5OS

>  <MolWeight> (144)
429.53732

>  <Cat> (144)
S2858

>  <Name> (144)
StemRegenin 1 (SR1)

>  <Synonyms> (144)
N/A

>  <Target> (144)
AhR

>  <Form> (144)
free base

>  <CAS> (144)
1227633-49-9

>  <URL> (144)
http://selleckchem.com/products/stemRegenin-1.html

$$$$
T0070907.cdx
csChFnd80/08042311042D

 19 20  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
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 10 11  2  0  0  0  0
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M  END
>  <Mol_ID> (145)
1072

>  <Formula> (145)
C12H8ClN3O3

>  <MolWeight> (145)
277.66322

>  <Cat> (145)
S2871

>  <Name> (145)
T0070907

>  <Synonyms> (145)
N/A

>  <Target> (145)
DNA-PK,PPAR,RAD51

>  <Form> (145)
free base

>  <CAS> (145)
313516-66-4

>  <URL> (145)
http://selleckchem.com/products/t0070907.html

$$$$
WHI-P154.cdx
csChFnd80/08042311042D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (146)
1075

>  <Formula> (146)
C16H14BrN3O3

>  <MolWeight> (146)
376.20466

>  <Cat> (146)
S2867

>  <Name> (146)
WHI-P154

>  <Synonyms> (146)
N/A

>  <Target> (146)
EGFR,JAK

>  <Form> (146)
free base

>  <CAS> (146)
211555-04-3

>  <URL> (146)
http://selleckchem.com/products/whi-p154.html

$$$$
Epinephrine HCl.cdx
csChFnd80/08042311042D

 14 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (147)
1083

>  <Formula> (147)
C9H14ClNO3

>  <MolWeight> (147)
219.66536

>  <Cat> (147)
S3061

>  <Name> (147)
Epinephrine HCl

>  <Synonyms> (147)
Adrenaline

>  <Target> (147)
Adrenergic Receptor

>  <Form> (147)
HCl

>  <CAS> (147)
55-31-2

>  <URL> (147)
http://selleckchem.com/products/epinephrine-hcl-adrenaline.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (148)
1085

>  <Formula> (148)
C28H37ClO7

>  <MolWeight> (148)
521.04218

>  <Cat> (148)
S3078

>  <Name> (148)
Beclomethasone dipropionate

>  <Synonyms> (148)
Beclometasone dipropionate,Beclovent,Beconase,Vancenase

>  <Target> (148)
Glucocorticoid Receptor

>  <Form> (148)
free base

>  <CAS> (148)
5534-09-8

>  <URL> (148)
http://selleckchem.com/products/beclomethasone-dipropionate.html

$$$$
GW4064.cdx
csChFnd80/08042311042D

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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (149)
1100

>  <Formula> (149)
C28H22Cl3NO4

>  <MolWeight> (149)
542.83758

>  <Cat> (149)
S2782

>  <Name> (149)
GW4064

>  <Synonyms> (149)
N/A

>  <Target> (149)
Autophagy,FXR

>  <Form> (149)
free base

>  <CAS> (149)
278779-30-9

>  <URL> (149)
http://selleckchem.com/products/gw-4064.html

$$$$
Indacaterol Maleate.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (150)
1106

>  <Formula> (150)
C28H32N2O7

>  <MolWeight> (150)
508.56288

>  <Cat> (150)
S3083

>  <Name> (150)
Indacaterol Maleate

>  <Synonyms> (150)
QAB149

>  <Target> (150)
Adrenergic Receptor

>  <Form> (150)
Maleate

>  <CAS> (150)
753498-25-8

>  <URL> (150)
http://selleckchem.com/products/indacaterol-maleate.html

$$$$
Triptolide.cdx
csChFnd80/08042311042D

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   10.8156    5.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    7.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    5.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    5.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  8 14  1  6  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
  3 26  1  1  0  0  0
  1 26  1  1  0  0  0
  4 27  1  1  0  0  0
M  END
>  <Mol_ID> (151)
1108

>  <Formula> (151)
C20H24O6

>  <MolWeight> (151)
360.40096

>  <Cat> (151)
S3604

>  <Name> (151)
Triptolide (PG490)

>  <Synonyms> (151)
NSC 163062

>  <Target> (151)
ADC Cytotoxin,Apoptosis related,HSP (HSP90),MDM2/MDMX,NF-¦ÊB

>  <Form> (151)
free base

>  <CAS> (151)
38748-32-2

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

$$$$
Terazosin hydrochloride.cdx
csChFnd80/08042311042D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.4421    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7083    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9165    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.7083    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0628    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4323    3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1323    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1955    6.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3060    1.1326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9920    3.8427    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
  8 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
  3 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (152)
1129

>  <Formula> (152)
C19H30ClN5O6

>  <MolWeight> (152)
459.9244

>  <Cat> (152)
S2059

>  <Name> (152)
Terazosin HCl Dihydrate

>  <Synonyms> (152)
N/A

>  <Target> (152)
Adrenergic Receptor

>  <Form> (152)
HCl & Dihydrate

>  <CAS> (152)
70024-40-7

>  <URL> (152)
http://selleckchem.com/products/terazosin-hydrochloride-hytrin.html

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/08042311042D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.0762   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   14.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   17.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   19.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   17.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   19.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9175   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   14.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886   13.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9497   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632   11.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3243   10.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   11.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3378    9.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    7.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    6.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909    7.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    6.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    5.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1748    5.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    0.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611    5.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   10.8850    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
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
 12 13  1  1  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
 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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 22 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 23  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  2  0  0  0  0
M  END
>  <Mol_ID> (153)
1130

>  <Formula> (153)
C27H37ClN2O5

>  <MolWeight> (153)
505.04608

>  <Cat> (153)
S2086

>  <Name> (153)
Ivabradine HCl

>  <Synonyms> (153)
S 16257-2,S-18982 D6 hydrochloride

>  <Target> (153)
Adrenergic Receptor

>  <Form> (153)
HCl

>  <CAS> (153)
148849-67-6

>  <URL> (153)
http://selleckchem.com/products/ivabradine-hcl-procoralan.html

$$$$
Betaxolol.cdx
csChFnd80/08042311042D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
 12 14  1  0  0  0  0
  9 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
 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 20  1  0  0  0  0
M  END
>  <Mol_ID> (154)
1131

>  <Formula> (154)
C18H29NO3

>  <MolWeight> (154)
307.42776

>  <Cat> (154)
S2091

>  <Name> (154)
Betaxolol

>  <Synonyms> (154)
SL 75212,Dextrobetaxolol

>  <Target> (154)
Adrenergic Receptor

>  <Form> (154)
free base

>  <CAS> (154)
63659-18-7

>  <URL> (154)
http://selleckchem.com/products/betaxolol-betoptic.html

$$$$
Detomidine hydrochloride.cdx
csChFnd80/08042311042D

 15 15  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
    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    1.7792    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
  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  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
M  END
>  <Mol_ID> (155)
1132

>  <Formula> (155)
C12H15ClN2

>  <MolWeight> (155)
222.7139

>  <Cat> (155)
S2092

>  <Name> (155)
Detomidine HCl

>  <Synonyms> (155)
MPV 253AII

>  <Target> (155)
Adrenergic Receptor

>  <Form> (155)
HCl

>  <CAS> (155)
90038-01-0

>  <URL> (155)
http://selleckchem.com/products/detomidine-hcl.html

$$$$
Cisatracurium besylate.cdx
csChFnd80/08042311042D

 87 92  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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51W89

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Adrenergic Receptor

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Besylate

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96946-42-8

>  <URL> (156)
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22978-25-2

>  <URL> (157)
http://selleckchem.com/products/gw9662.html

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    5.5621    2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2894    1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3262    0.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
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M  END
>  <Mol_ID> (159)
1152

>  <Formula> (159)
C13H16N2O2

>  <MolWeight> (159)
232.27834

>  <Cat> (159)
S1204

>  <Name> (159)
Melatonin (NSC 113928)

>  <Synonyms> (159)
NSC 56423, N-Acetyl-5-methoxytryptamine,NSC 113928,MT

>  <Target> (159)
Apoptosis related,ATF/CREB & c-Fos/c-Jun,Autophagy,COX,Mitophagy,MT Receptor

>  <Form> (159)
free base

>  <CAS> (159)
73-31-4

>  <URL> (159)
http://selleckchem.com/products/Melatonin.html

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/08042311042D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9679    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0033    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    4.6342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
  1 11  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (160)
1161

>  <Formula> (160)
C9H9Cl2N5S

>  <MolWeight> (160)
290.17226

>  <Cat> (160)
S1437

>  <Name> (160)
Tizanidine HCl

>  <Synonyms> (160)
DS 103-282

>  <Target> (160)
Adrenergic Receptor

>  <Form> (160)
Hydrochloride

>  <CAS> (160)
64461-82-1

>  <URL> (160)
http://selleckchem.com/products/Tizanidine-hydrochloride.html

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/08042311042D

 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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    1.2124    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    5.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
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 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (161)
1186

>  <Formula> (161)
C18H20ClN3O3S

>  <MolWeight> (161)
393.8877

>  <Cat> (161)
S2075

>  <Name> (161)
Rosiglitazone (BRL-49653) HCl

>  <Synonyms> (161)
BRL-49653 HCl

>  <Target> (161)
PPAR

>  <Form> (161)
HCl

>  <CAS> (161)
302543-62-0

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

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/08042311042D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8488    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8024    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (162)
1193

>  <Formula> (162)
C13H17ClN2

>  <MolWeight> (162)
236.74048

>  <Cat> (162)
S2090

>  <Name> (162)
Dexmedetomidine HCl

>  <Synonyms> (162)
(+)-Medetomidine Hydrochloride

>  <Target> (162)
Adrenergic Receptor

>  <Form> (162)
HCl

>  <CAS> (162)
145108-58-3

>  <URL> (162)
http://selleckchem.com/products/dexmedetomidine-hcl-precedex.html

$$$$
Bexarotene.cdx
csChFnd80/08042311042D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (163)
1195

>  <Formula> (163)
C24H28O2

>  <MolWeight> (163)
348.47792

>  <Cat> (163)
S2098

>  <Name> (163)
Bexarotene (LGD1069)

>  <Synonyms> (163)
Targretin

>  <Target> (163)
Retinoid Receptor

>  <Form> (163)
free base

>  <CAS> (163)
153559-49-0

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

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/08042311042D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (164)
1206

>  <Formula> (164)
C24H30F2O6

>  <MolWeight> (164)
452.4882064

>  <Cat> (164)
S2470

>  <Name> (164)
Fluocinolone Acetonide

>  <Synonyms> (164)
Flucort-N

>  <Target> (164)
Glucocorticoid Receptor

>  <Form> (164)
free base

>  <CAS> (164)
67-73-2

>  <URL> (164)
http://selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (165)
1207

>  <Formula> (165)
C18H23Cl2NO

>  <MolWeight> (165)
340.28732

>  <Cat> (165)
S2499

>  <Name> (165)
Phenoxybenzamine HCl

>  <Synonyms> (165)
NSC 37448, NCI-c01661

>  <Target> (165)
Adrenergic Receptor

>  <Form> (165)
HCl

>  <CAS> (165)
63-92-3

>  <URL> (165)
http://selleckchem.com/products/Phenoxybenzamine-hydrochloride.html

$$$$
Xylometazoline hydrochloride.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (166)
1212

>  <Formula> (166)
C16H25ClN2

>  <MolWeight> (166)
280.8361

>  <Cat> (166)
S2576

>  <Name> (166)
Xylometazoline HCl

>  <Synonyms> (166)
N/A

>  <Target> (166)
Adrenergic Receptor

>  <Form> (166)
HCl

>  <CAS> (166)
1218-35-5

>  <URL> (166)
http://selleckchem.com/products/xylometazoline-hcl.html

$$$$
BAY 11-7082.cdx
csChFnd80/08042311042D

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    0.0000    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5131    2.6155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (167)
1226

>  <Formula> (167)
C10H9NO2S

>  <MolWeight> (167)
207.24896

>  <Cat> (167)
S2913

>  <Name> (167)
BAY 11-7082

>  <Synonyms> (167)
BAY 11-7821

>  <Target> (167)
Apoptosis related,DUB,I¦ÊB/IKK

>  <Form> (167)
free base

>  <CAS> (167)
19542-67-7

>  <URL> (167)
http://selleckchem.com/products/bay-11-7082-bay-11-7821.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (168)
1229

>  <Formula> (168)
C16H19BrN2OS

>  <MolWeight> (168)
367.30386

>  <Cat> (168)
S2929

>  <Name> (168)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (168)
Pifithrin-¦Á hydrobromide

>  <Target> (168)
AhR,Autophagy,p53

>  <Form> (168)
HBr

>  <CAS> (168)
63208-82-2

>  <URL> (168)
http://selleckchem.com/products/pifithrin-alpha.html

$$$$
PF-05208749.cdx
csChFnd80/08042311042D

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 18 22  2  0  0  0  0
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 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 22 25  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (169)
1246

>  <Formula> (169)
C30H35ClN2O3

>  <MolWeight> (169)
507.0635

>  <Cat> (169)
S2128

>  <Name> (169)
Bazedoxifene (WAY-140424) HCl

>  <Synonyms> (169)
TSE-424

>  <Target> (169)
Estrogen/progestogen Receptor

>  <Form> (169)
Hydrochloride

>  <CAS> (169)
198480-56-7

>  <URL> (169)
http://selleckchem.com/products/bazedoxifene-hcl.html

$$$$
SL327.cdx
csChFnd80/08042311042D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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 17 18  2  0  0  0  0
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 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (170)
1248

>  <Formula> (170)
C16H12F3N3S

>  <MolWeight> (170)
335.3467896

>  <Cat> (170)
S1066

>  <Name> (170)
SL-327

>  <Synonyms> (170)
N/A

>  <Target> (170)
MEK

>  <Form> (170)
free base

>  <CAS> (170)
305350-87-2

>  <URL> (170)
http://selleckchem.com/products/SL327.html

$$$$
acebutolol hydrochloride.cdx
csChFnd80/08042311042D

 25 24  0  0  0  0  0  0  0  0999 V2000
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  8 12  1  0  0  0  0
  9 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
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 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (171)
1249

>  <Formula> (171)
C18H29ClN2O4

>  <MolWeight> (171)
372.88686

>  <Cat> (171)
S4010

>  <Name> (171)
Acebutolol HCl

>  <Synonyms> (171)
N/A

>  <Target> (171)
Adrenergic Receptor

>  <Form> (171)
Hydrochloride

>  <CAS> (171)
34381-68-5

>  <URL> (171)
http://selleckchem.com/products/acebutolol-hcl.html

$$$$
Lithocholic acid.cdx
csChFnd80/08042311042D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 22 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (172)
1251

>  <Formula> (172)
C24H40O3

>  <MolWeight> (172)
376.5726

>  <Cat> (172)
S4003

>  <Name> (172)
Lithocholic acid

>  <Synonyms> (172)
N/A

>  <Target> (172)
FXR

>  <Form> (172)
free base

>  <CAS> (172)
434-13-9

>  <URL> (172)
http://selleckchem.com/products/lithocholic-acid.html

$$$$
Mirabegron.cdx
csChFnd80/08042311042D

 28 30  0  0  0  0  0  0  0  0999 V2000
   18.4898    2.3834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (173)
1252

>  <Formula> (173)
C21H24N4O2S

>  <MolWeight> (173)
396.50586

>  <Cat> (173)
S4009

>  <Name> (173)
Mirabegron

>  <Synonyms> (173)
YM 178

>  <Target> (173)
Adrenergic Receptor

>  <Form> (173)
free base

>  <CAS> (173)
223673-61-8

>  <URL> (173)
http://selleckchem.com/products/mirabegron-ym178.html

$$$$
QNZ.cdx
csChFnd80/08042311042D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
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 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (174)
1264

>  <Formula> (174)
C22H20N4O

>  <MolWeight> (174)
356.4204

>  <Cat> (174)
S4902

>  <Name> (174)
QNZ (EVP4593)

>  <Synonyms> (174)
N/A

>  <Target> (174)
NF-¦ÊB,TNF-alpha

>  <Form> (174)
free base

>  <CAS> (174)
545380-34-5

>  <URL> (174)
http://selleckchem.com/products/qnz-evp4593.html

$$$$
Tetrahydrozoline hydrochloride.cdx
csChFnd80/08042311042D

 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> (175)
1277

>  <Formula> (175)
C13H17ClN2

>  <MolWeight> (175)
236.74048

>  <Cat> (175)
S4043

>  <Name> (175)
Tetrahydrozoline HCl

>  <Synonyms> (175)
Tetryzoline HCl

>  <Target> (175)
Adrenergic Receptor

>  <Form> (175)
hydrochloride

>  <CAS> (175)
522-48-5

>  <URL> (175)
http://selleckchem.com/products/tetrahydrozoline-hcl.html

$$$$
Desvenlafaxine.cdx
csChFnd80/08042311042D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.5464    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8201    2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.7796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1567    1.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    4.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0132    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  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 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 10  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (176)
1282

>  <Formula> (176)
C16H25NO2

>  <MolWeight> (176)
263.3752

>  <Cat> (176)
S4113

>  <Name> (176)
Desvenlafaxine

>  <Synonyms> (176)
WY 45233  Succinate

>  <Target> (176)
Adrenergic Receptor,Serotonin Transporter

>  <Form> (176)
Free Base

>  <CAS> (176)
93413-62-8

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

$$$$

csChFnd80/08042311042D

 28 27  0  0  0  0  0  0  0  0999 V2000
    3.3312    9.9374    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6312    8.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    7.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   11.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312    9.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   11.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   10.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   12.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   10.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   13.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    9.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    8.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312   11.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312    8.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312   11.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5312    9.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6470    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4967    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 14  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
  6  8  1  0  0  0  0
  7 19  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
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  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
 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  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
M  END
>  <Mol_ID> (177)
1283

>  <Formula> (177)
C20H33NO7

>  <MolWeight> (177)
399.47852

>  <Cat> (177)
S4112

>  <Name> (177)
Desvenlafaxine Succinate hydrate

>  <Synonyms> (177)
WY 45233  Succinate

>  <Target> (177)
Adrenergic Receptor,Serotonin Transporter

>  <Form> (177)
Succinate hydrate

>  <CAS> (177)
386750-22-7

>  <URL> (177)
http://selleckchem.com/products/desvenlafaxine-succinate.html

$$$$
Estradiol benzoate.cdx
csChFnd80/08042311042D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.0513    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    4.1924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1141    4.8913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1153    6.2913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4452    4.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2691    5.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4472    6.7228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8795    8.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    7.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    5.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1141    3.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6893    3.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    4.1927    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
  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
 11 21  1  6  0  0  0
 10 22  1  6  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 26  2  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
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (178)
1285

>  <Formula> (178)
C25H28O3

>  <MolWeight> (178)
376.48802

>  <Cat> (178)
S4110

>  <Name> (178)
Estradiol Benzoate

>  <Synonyms> (178)
¦Â-Estradiol 3-benzoate

>  <Target> (178)
Estrogen/progestogen Receptor

>  <Form> (178)
free base

>  <CAS> (178)
50-50-0

>  <URL> (178)
http://selleckchem.com/products/estradiol-benzoate.html

$$$$
Aminosalicylate sodium.cdx
csChFnd80/08042311042D

 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
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    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> (179)
1286

>  <Formula> (179)
C7H6NNaO3

>  <MolWeight> (179)
175.11721

>  <Cat> (179)
S4073

>  <Name> (179)
Sodium 4-Aminosalicylate

>  <Synonyms> (179)
N/A

>  <Target> (179)
NF-¦ÊB

>  <Form> (179)
Sodium Salt

>  <CAS> (179)
6018-19-5

>  <URL> (179)
http://selleckchem.com/products/aminosalicylate-sodium.html

$$$$
Estradiol cypionate.cdx
csChFnd80/08042311042D

 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
    6.0590    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    1.3951    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
   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> (180)
1291

>  <Formula> (180)
C26H36O3

>  <MolWeight> (180)
396.56224

>  <Cat> (180)
S4046

>  <Name> (180)
Estradiol Cypionate

>  <Synonyms> (180)
N/A

>  <Target> (180)
Estrogen/progestogen Receptor

>  <Form> (180)
free base

>  <CAS> (180)
313-06-4

>  <URL> (180)
http://selleckchem.com/products/estradiol-cypionate.html

$$$$
Guanabenz acetate.cdx
csChFnd80/08042311042D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.7805    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    2.1024    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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
M  END
>  <Mol_ID> (181)
1299

>  <Formula> (181)
C10H12Cl2N4O2

>  <MolWeight> (181)
291.13388

>  <Cat> (181)
S4065

>  <Name> (181)
Guanabenz Acetate

>  <Synonyms> (181)
WY-8678 Acetate

>  <Target> (181)
Adrenergic Receptor

>  <Form> (181)
Acetate

>  <CAS> (181)
23256-50-0

>  <URL> (181)
http://selleckchem.com/products/guanabenz-wy-8678-acetate.html

$$$$
Timolol Maleate.cdx
csChFnd80/08042311042D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7927    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    0.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    3.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    0.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    4.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5125    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    5.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5025    3.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7029    5.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8548    3.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    5.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    4.3888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1970    4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5594    2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3190    5.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5917    4.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    8.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   10.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    8.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   11.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512    8.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    6.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   10.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   12.4793    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  1  0  0  0  0
  4  9  1  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
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  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  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (182)
1316

>  <Formula> (182)
C17H28N4O7S

>  <MolWeight> (182)
432.49182

>  <Cat> (182)
S4123

>  <Name> (182)
Timolol Maleate

>  <Synonyms> (182)
MK-950,(S)-Timolol Maleate

>  <Target> (182)
Adrenergic Receptor

>  <Form> (182)
Maleate

>  <CAS> (182)
26921-17-5

>  <URL> (182)
http://selleckchem.com/products/timolol-maleate.html

$$$$
Tolazoline HCl.cdx
csChFnd80/08042311042D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4321    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    2.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    4.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368    3.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    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
  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
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (183)
1317

>  <Formula> (183)
C10H13ClN2

>  <MolWeight> (183)
196.67662

>  <Cat> (183)
S4124

>  <Name> (183)
Tolazoline HCl

>  <Synonyms> (183)
Imidaline hydrochloride,NSC35110 hydrochloride

>  <Target> (183)
Adrenergic Receptor

>  <Form> (183)
Hydrochloride

>  <CAS> (183)
59-97-2

>  <URL> (183)
http://selleckchem.com/products/tolazoline-hcl.html

$$$$
Clorprenaline HCl.cdx
csChFnd80/08042311042D

 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> (184)
1336

>  <Formula> (184)
C11H17Cl2NO

>  <MolWeight> (184)
250.16478

>  <Cat> (184)
S4135

>  <Name> (184)
Clorprenaline HCl

>  <Synonyms> (184)
NSC 334693

>  <Target> (184)
Adrenergic Receptor

>  <Form> (184)
Hydrochloride

>  <CAS> (184)
6933-90-0

>  <URL> (184)
http://selleckchem.com/products/clorprenaline-hcl.html

$$$$
nifuroxazide.cdx
csChFnd80/08042311042D

 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
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  2  6  1  0  0  0  0
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  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> (185)
1348

>  <Formula> (185)
C12H9N3O5

>  <MolWeight> (185)
275.21696

>  <Cat> (185)
S4182

>  <Name> (185)
Nifuroxazide

>  <Synonyms> (185)
N/A

>  <Target> (185)
STAT

>  <Form> (185)
free base

>  <CAS> (185)
965-52-6

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

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/08042311042D

 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
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    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
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    7.4162    5.5875    0.0000 C   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
    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
   10.3977    6.2495    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
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    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
  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
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 22 25  1  0  0  0  0
 22 26  2  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
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (186)
1366

>  <Formula> (186)
C23H32O4

>  <MolWeight> (186)
372.49778

>  <Cat> (186)
S4243

>  <Name> (186)
Deoxycorticosterone acetate

>  <Synonyms> (186)
11-Deoxycorticosterone acetate, DOC acetate, Cortexone acetate

>  <Target> (186)
Adrenergic Receptor

>  <Form> (186)
free base

>  <CAS> (186)
56-47-3

>  <URL> (186)
http://selleckchem.com/products/deoxycorticosterone-acetate.html

$$$$
Esmolol hydrochloride.cdx
csChFnd80/08042311042D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2049    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
    6.0664    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    0.0000    2.8000    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
   10.8065    1.4793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  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
 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
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (187)
1385

>  <Formula> (187)
C16H26ClNO4

>  <MolWeight> (187)
331.83494

>  <Cat> (187)
S4100

>  <Name> (187)
Esmolol HCl

>  <Synonyms> (187)
ASL8052

>  <Target> (187)
Adrenergic Receptor

>  <Form> (187)
Hydrochloride

>  <CAS> (187)
81161-17-3

>  <URL> (187)
http://selleckchem.com/products/esmolol-hcl.html

$$$$
flumethasone.cdx
csChFnd80/08042311042D

 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
    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  2  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
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   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
   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> (188)
1387

>  <Formula> (188)
C22H28F2O5

>  <MolWeight> (188)
410.4515264

>  <Cat> (188)
S4088

>  <Name> (188)
Flumethasone

>  <Synonyms> (188)
RS-2177, NSC-54702,Flumetasone

>  <Target> (188)
Glucocorticoid Receptor

>  <Form> (188)
free base

>  <CAS> (188)
2135-17-3

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

$$$$
levobetaxolol hydrochloride.cdx
csChFnd80/08042311042D

 23 23  0  0  0  0  0  0  0  0999 V2000
    9.8710    3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8710    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774    4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0776    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721    3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2871    3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    4.0196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7132    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9262    4.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1386    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3513    4.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1386    1.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0251    0.4105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    5.4198    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 15  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  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
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (189)
1391

>  <Formula> (189)
C18H30ClNO3

>  <MolWeight> (189)
343.8887

>  <Cat> (189)
S4085

>  <Name> (189)
Levobetaxolol HCl

>  <Synonyms> (189)
AL 1577A,(S)-Betaxolol hydrochloride

>  <Target> (189)
Adrenergic Receptor

>  <Form> (189)
Hydrochloride

>  <CAS> (189)
116209-55-3

>  <URL> (189)
http://selleckchem.com/products/levobetaxolol-hcl.html

$$$$
Bezafibrate .cdx
csChFnd80/08042311042D

 25 26  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
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4412    7.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    9.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412   10.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2412    9.6246    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
  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 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
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (190)
1404

>  <Formula> (190)
C19H20ClNO4

>  <MolWeight> (190)
361.8194

>  <Cat> (190)
S4159

>  <Name> (190)
Bezafibrate

>  <Synonyms> (190)
BM 15075

>  <Target> (190)
PPAR

>  <Form> (190)
free base

>  <CAS> (190)
41859-67-0

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

$$$$
Clofibric acid.cdx
csChFnd80/08042311042D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   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
    6.7706    3.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706    3.3198    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
  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
M  END
>  <Mol_ID> (191)
1407

>  <Formula> (191)
C10H11ClO3

>  <MolWeight> (191)
214.64554

>  <Cat> (191)
S4207

>  <Name> (191)
Clofibric Acid

>  <Synonyms> (191)
Chlorofibrinic acid

>  <Target> (191)
PPAR

>  <Form> (191)
free base

>  <CAS> (191)
882-09-7

>  <URL> (191)
http://selleckchem.com/products/clofibric-acid.html

$$$$
Fluorometholone Acetate.cdx
csChFnd80/08042311042D

 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
    4.8868    0.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4505    0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113    5.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3422    4.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7621    6.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180    7.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8859    5.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7657    7.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1079    8.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7247    4.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1709    6.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198    6.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3641    2.4657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201    2.3689    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    5.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999    4.5455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924    6.6245    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
  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
  9 10  1  0  0  0  0
 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
 15 18  1  6  0  0  0
 15 19  1  1  0  0  0
 15 16  1  0  0  0  0
 17 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
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
  5 27  1  6  0  0  0
  1 28  1  6  0  0  0
 12 29  1  6  0  0  0
 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> (192)
1412

>  <Formula> (192)
C24H31FO5

>  <MolWeight> (192)
418.4983432

>  <Cat> (192)
S4228

>  <Name> (192)
Fluorometholone Acetate

>  <Synonyms> (192)
NSC 47438,Oxylone acetate

>  <Target> (192)
Glucocorticoid Receptor

>  <Form> (192)
free base

>  <CAS> (192)
3801-06-7

>  <URL> (192)
http://selleckchem.com/products/fluorometholone-acetate.html

$$$$
Bazedoxifene acetate.cdx
csChFnd80/08042311042D

 39 42  0  0  0  0  0  0  0  0999 V2000
    5.7580    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    5.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    8.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    5.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3373    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    7.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    8.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455    9.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7324    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455    4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324    5.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8324    5.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8324    7.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324    7.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9276    6.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1384    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4446    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    2.0035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556    3.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453    3.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    1.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4080    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6204    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8286    0.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6204    2.2923    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
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 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
 16 19  1  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 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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
 35 29  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
M  END
>  <Mol_ID> (193)
1435

>  <Formula> (193)
C32H38N2O5

>  <MolWeight> (193)
530.65452

>  <Cat> (193)
S2167

>  <Name> (193)
Bazedoxifene (TSE-424) acetate

>  <Synonyms> (193)
WAY-140424,TSE-424 acetate

>  <Target> (193)
Estrogen/progestogen Receptor

>  <Form> (193)
Acetate

>  <CAS> (193)
198481-33-3

>  <URL> (193)
http://selleckchem.com/products/Bazedoxifene-acetate.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/08042311042D

 12 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    5.1875    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  3  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
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (194)
1443

>  <Formula> (194)
C8H7NO2S

>  <MolWeight> (194)
181.21168

>  <Cat> (194)
S2930

>  <Name> (194)
Pifithrin-¦Ì

>  <Synonyms> (194)
NSC 303580, PFT¦Ì, 2-Phenylethynesulfonamide

>  <Target> (194)
Autophagy,HSP (HSP90),p53

>  <Form> (194)
free base

>  <CAS> (194)
64984-31-2

>  <URL> (194)
http://selleckchem.com/products/pifithrin-u.html

$$$$
METI-DERM (prednisolone).cdx
csChFnd80/08042311042D

 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
    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
    3.6373    4.8976    0.0000 O   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
    7.3937    6.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9287    5.0637    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
  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
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
 14 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 12 29  1  1  0  0  0
M  END
>  <Mol_ID> (195)
1452

>  <Formula> (195)
C21H28O5

>  <MolWeight> (195)
360.44402

>  <Cat> (195)
S1737

>  <Name> (195)
Prednisolone (NSC-9900)

>  <Synonyms> (195)
NSC-9900

>  <Target> (195)
Glucocorticoid Receptor,Immunology & Inflammation related

>  <Form> (195)
Free Base

>  <CAS> (195)
50-24-8

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

$$$$
spironolactone.cdx
csChFnd80/08042311042D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  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
    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  2  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.7302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9334    7.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9334    8.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    8.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9081    7.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    5.5976    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0621    9.3829    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
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  6  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
  5 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
  2 27  2  0  0  0  0
  8 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
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (196)
1456

>  <Formula> (196)
C24H32O4S

>  <MolWeight> (196)
416.57348

>  <Cat> (196)
S4054

>  <Name> (196)
Spironolactone

>  <Synonyms> (196)
N/A

>  <Target> (196)
Androgen Receptor

>  <Form> (196)
free base

>  <CAS> (196)
52-01-7

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

$$$$
Brimonidine Tartrate.cdx
csChFnd80/08042311042D

 27 28  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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    7.4210    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.6240    3.6428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6240    2.2379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4115    4.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4115    1.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    4.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    3.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    5.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    2.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    0.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  2  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
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 10 17  1  0  0  0  0
  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  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
 19 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (197)
1460

>  <Formula> (197)
C15H16BrN5O6

>  <MolWeight> (197)
442.22144

>  <Cat> (197)
S4266

>  <Name> (197)
Brimonidine Tartrate

>  <Synonyms> (197)
UK 1434 Tartrate

>  <Target> (197)
Adrenergic Receptor

>  <Form> (197)
Tartrate

>  <CAS> (197)
70359-46-5

>  <URL> (197)
http://selleckchem.com/products/brimonidine-tartrate.html

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/08042311042D

 35 37  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 C   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    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 O   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
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    2.2024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.1076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   10.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242   10.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599    5.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599    7.9426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0910    9.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4433    9.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8044   10.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1520   11.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  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 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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 23  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
M  END
>  <Mol_ID> (198)
1463

>  <Formula> (198)
C25H32F3N3O4

>  <MolWeight> (198)
495.5344896

>  <Cat> (198)
S1613

>  <Name> (198)
Silodosin

>  <Synonyms> (198)
KAD 3213, KMD 3213

>  <Target> (198)
Adrenergic Receptor

>  <Form> (198)
free base

>  <CAS> (198)
160970-54-7

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

$$$$
Flufenamic acid.cdx
csChFnd80/08042311042D

 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
    9.6995    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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> (199)
1467

>  <Formula> (199)
C14H10F3NO2

>  <MolWeight> (199)
281.2299096

>  <Cat> (199)
S4268

>  <Name> (199)
Flufenamic acid

>  <Synonyms> (199)
N/A

>  <Target> (199)
Immunology & Inflammation related

>  <Form> (199)
free base

>  <CAS> (199)
530-78-9

>  <URL> (199)
http://selleckchem.com/products/flufenamic-acid.html

$$$$
Tamibarotene.cdx
csChFnd80/08042311042D

 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> (200)
1470

>  <Formula> (200)
C22H25NO3

>  <MolWeight> (200)
351.4388

>  <Cat> (200)
S4260

>  <Name> (200)
Tamibarotene

>  <Synonyms> (200)
Am 80

>  <Target> (200)
Retinoid Receptor

>  <Form> (200)
free base

>  <CAS> (200)
94497-51-5

>  <URL> (200)
http://selleckchem.com/products/tamibarotene.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/08042311042D

 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0706    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4159    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6283    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0532    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    7.7098    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
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8528    1.3085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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
 13 18  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
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 26  1  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
  9 10  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (201)
1477

>  <Formula> (201)
C25H35ClN4O2S

>  <MolWeight> (201)
491.089

>  <Cat> (201)
S4900

>  <Name> (201)
Tenovin-6

>  <Synonyms> (201)
N/A

>  <Target> (201)
Dehydrogenase,p53,Sirtuin

>  <Form> (201)
free base

>  <CAS> (201)
1011557-82-6

>  <URL> (201)
http://selleckchem.com/products/tenovin-6.html

$$$$
Ospemifene.cdx
csChFnd80/08042311042D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    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
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 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
 11 15  1  0  0  0  0
 12 16  1  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
 16 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 16  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <Mol_ID> (202)
1484

>  <Formula> (202)
C24H23ClO2

>  <MolWeight> (202)
378.89122

>  <Cat> (202)
S4285

>  <Name> (202)
Ospemifene

>  <Synonyms> (202)
FC-1271a

>  <Target> (202)
Estrogen/progestogen Receptor

>  <Form> (202)
free base

>  <CAS> (202)
128607-22-7

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

$$$$
Carteolol hydrochloride.cdx
csChFnd80/08042311042D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   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
    7.2746    2.1000    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
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 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
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3659    1.9320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  3 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
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (203)
1487

>  <Formula> (203)
C16H25ClN2O3

>  <MolWeight> (203)
328.8343

>  <Cat> (203)
S4278

>  <Name> (203)
Carteolol HCl

>  <Synonyms> (203)
Carteolol hydrochloride,OPC-1085 hydrochloride

>  <Target> (203)
Adrenergic Receptor

>  <Form> (203)
Hydrochloride

>  <CAS> (203)
51781-21-6

>  <URL> (203)
http://selleckchem.com/products/carteolol-hci.html

$$$$
Bambuterol HCl.cdx
csChFnd80/08042311042D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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
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 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> (204)
1492

>  <Formula> (204)
C18H30ClN3O5

>  <MolWeight> (204)
403.9009

>  <Cat> (204)
S4277

>  <Name> (204)
Bambuterol HCl

>  <Synonyms> (204)
Bambuterol hydrochloride,KWD-2183 hydrochloride

>  <Target> (204)
Adrenergic Receptor

>  <Form> (204)
Hydrochloride

>  <CAS> (204)
81732-46-9

>  <URL> (204)
http://selleckchem.com/products/bambuterol-hci.html

$$$$
Rotigotine.cdx
csChFnd80/08042311042D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6373    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2528    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  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  2  0  0  0  0
 10  6  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 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
M  END
>  <Mol_ID> (205)
1495

>  <Formula> (205)
C19H25NOS

>  <MolWeight> (205)
315.4729

>  <Cat> (205)
S4274

>  <Name> (205)
Rotigotine

>  <Synonyms> (205)
N-0923

>  <Target> (205)
Dopamine Receptor

>  <Form> (205)
free base

>  <CAS> (205)
99755-59-6

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

$$$$
Labetalol hydrochloride.cdx
csChFnd80/08042311042D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 14 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 14  1  0  0  0  0
M  END
>  <Mol_ID> (206)
1499

>  <Formula> (206)
C19H25ClN2O3

>  <MolWeight> (206)
364.8664

>  <Cat> (206)
S4291

>  <Name> (206)
Labetalol HCl

>  <Synonyms> (206)
AH-5158 hydrochloride,Labetalol hydrochloride,Sch-15719W

>  <Target> (206)
Adrenergic Receptor

>  <Form> (206)
Hydrochloride

>  <CAS> (206)
32780-64-6

>  <URL> (206)
http://selleckchem.com/products/labetalol-hcl.html

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/08042311042D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.9559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3115    4.2559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.5240    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1613    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3216    3.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    2.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.3486    0.0000 O   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
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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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 22 17  1  0  0  0  0
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 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
 12 27  1  1  0  0  0
  9 28  1  1  0  0  0
 17 29  1  1  0  0  0
 24 30  1  0  0  0  0
 16 31  1  6  0  0  0
M  END
>  <Mol_ID> (207)
1508

>  <Formula> (207)
C22H26ClF2NO4

>  <MolWeight> (207)
441.8959464

>  <Cat> (207)
S1549

>  <Name> (207)
Nebivolol hydrochloride (R-65824)

>  <Synonyms> (207)
R-65824 hydrochloride

>  <Target> (207)
Adrenergic Receptor

>  <Form> (207)
Hydrochloride

>  <CAS> (207)
152520-56-4

>  <URL> (207)
http://selleckchem.com/products/Nebivolol(Bystolic).html

$$$$
Salmeterol xinafoate.cdx
csChFnd80/08042311042D

 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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   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
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M  END
>  <Mol_ID> (208)
1515

>  <Formula> (208)
C36H45NO7

>  <MolWeight> (208)
603.745

>  <Cat> (208)
S4296

>  <Name> (208)
Salmeterol Xinafoate

>  <Synonyms> (208)
GR 33343X xinafoate,Salmetedur

>  <Target> (208)
Adrenergic Receptor

>  <Form> (208)
xinafoate

>  <CAS> (208)
94749-08-3

>  <URL> (208)
http://selleckchem.com/products/salmeterol-xinafoate.html

$$$$
PF-2341066.cdx
csChFnd80/08042311042D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    3.0957    4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    3.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5247    4.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    3.7069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    2.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982    2.4722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0982    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3837    5.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    6.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6300    5.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    7.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    7.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    8.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    8.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355    7.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (209)
1524

>  <Formula> (209)
C21H22Cl2FN5O

>  <MolWeight> (209)
450.3366832

>  <Cat> (209)
S1068

>  <Name> (209)
Crizotinib (PF-02341066)

>  <Synonyms> (209)
PF-02341066

>  <Target> (209)
ALK,Autophagy,c-Met,ROS1

>  <Form> (209)
free base

>  <CAS> (209)
877399-52-5

>  <URL> (209)
http://selleckchem.com/products/PF-2341066.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/08042311042D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
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 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (210)
1538

>  <Formula> (210)
C32H37NO8

>  <MolWeight> (210)
563.63808

>  <Cat> (210)
S1238

>  <Name> (210)
Tamoxifen (ICI 46474)

>  <Synonyms> (210)
ICI 46474, (Z)-Tamoxifen, trans-Tamoxifen

>  <Target> (210)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,ATPase,Autophagy,Estrogen/progestogen Receptor,HSP (HSP90)

>  <Form> (210)
Free Base

>  <CAS> (210)
10540-29-1

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

$$$$
17-Hydroxyprogesterone.cdx
csChFnd80/08042311042D

 27 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
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    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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  9 27  1  1  0  0  0
M  END
>  <Mol_ID> (211)
1542

>  <Formula> (211)
C21H30O3

>  <MolWeight> (211)
330.4611

>  <Cat> (211)
S4507

>  <Name> (211)
17-Hydroxyprogesterone

>  <Synonyms> (211)
N/A

>  <Target> (211)
Estrogen/progestogen Receptor

>  <Form> (211)
free base

>  <CAS> (211)
68-96-2

>  <URL> (211)
http://selleckchem.com/products/17-hydroxyprogesterone.html

$$$$
Fenofibric acid.cdx
csChFnd80/08042311042D

 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
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    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> (212)
1547

>  <Formula> (212)
C17H15ClO4

>  <MolWeight> (212)
318.7516

>  <Cat> (212)
S4527

>  <Name> (212)
Fenofibric acid

>  <Synonyms> (212)
NSC 281318, Trilipix, FNF acid

>  <Target> (212)
PPAR

>  <Form> (212)
free base

>  <CAS> (212)
42017-89-0

>  <URL> (212)
http://selleckchem.com/products/fenofibric-acid.html

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/08042311042D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.5829    6.0647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2530    5.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3672    4.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6204    7.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956    7.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    4.2135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0109    6.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2384    7.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5926    3.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9502    6.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3448    8.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9702    7.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    3.5122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8321    5.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    5.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9926    7.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    4.1990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0498    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    3.5024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8709    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    4.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4549    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    2.8398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    4.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    2.8059    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  7  1  0  0  0  0
  2  8  1  1  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  2  0  0  0  0
  6 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  6  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  1  0  0  0
 14 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  6  0  0  0
 18 20  2  0  0  0  0
 19 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 21  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (213)
1586

>  <Formula> (213)
C23H29ClO4

>  <MolWeight> (213)
404.92696

>  <Cat> (213)
S4593

>  <Name> (213)
Chlormadinone acetate

>  <Synonyms> (213)
Gestafortin

>  <Target> (213)
5-alpha Reductase,Androgen Receptor

>  <Form> (213)
free base

>  <CAS> (213)
302-22-7

>  <URL> (213)
http://selleckchem.com/products/chlormadinone-acetate.html

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/08042311042D

 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> (214)
1605

>  <Formula> (214)
C23H21ClO3

>  <MolWeight> (214)
380.86404

>  <Cat> (214)
S4629

>  <Name> (214)
Chlorotrianisene

>  <Synonyms> (214)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (214)
Estrogen/progestogen Receptor

>  <Form> (214)
free base

>  <CAS> (214)
569-57-3

>  <URL> (214)
http://selleckchem.com/products/chlorotrianisene.html

$$$$
S4638 Desogestrel.cdx
csChFnd80/08042311042D

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.0611    4.1866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    2.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4034    4.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7964    4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    5.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    2.1117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4034    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1768    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034    5.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    6.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    2.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8415    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163    4.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    2.1117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6219    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    1.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    1.5879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    3.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7395    5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0738    5.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  6  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
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7  8  1  0  0  0  0
 10 14  2  0  0  0  0
 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  6  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  1  0  0  0
 16 17  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 21  1  0  0  0  0
  3 26  1  6  0  0  0
 26 27  3  0  0  0  0
M  END
>  <Mol_ID> (215)
1616

>  <Formula> (215)
C22H30O

>  <MolWeight> (215)
310.473

>  <Cat> (215)
S4638

>  <Name> (215)
Desogestrel

>  <Synonyms> (215)
Cerazette, Desogen, Desogestrelum, Org-2969

>  <Target> (215)
Estrogen/progestogen Receptor

>  <Form> (215)
free base

>  <CAS> (215)
54024-22-5

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

$$$$
S4650 Atipamezole.cdx
csChFnd80/08042311042D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.6235    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335    2.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    5.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0803    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  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
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  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> (216)
1623

>  <Formula> (216)
C14H16N2

>  <MolWeight> (216)
212.29024

>  <Cat> (216)
S4650

>  <Name> (216)
Atipamezole

>  <Synonyms> (216)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (216)
Adrenergic Receptor

>  <Form> (216)
Free Base

>  <CAS> (216)
104054-27-5

>  <URL> (216)
http://selleckchem.com/products/atipamezole.html

$$$$
S4649 Atipamezole hydrochloride.cdx
csChFnd80/08042311042D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.5879    3.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    3.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785    3.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    3.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
 11  1  1  0  0  0  0
  3  2  1  0  0  0  0
 10  2  2  0  0  0  0
  9  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
 13  6  1  0  0  0  0
  7  6  2  0  0  0  0
 12  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
>  <Mol_ID> (217)
1624

>  <Formula> (217)
C14H17ClN2

>  <MolWeight> (217)
248.75118

>  <Cat> (217)
S4649

>  <Name> (217)
Atipamezole hydrochloride

>  <Synonyms> (217)
Antisedan, MPV-1248 hydrochloride, MPV1248 hydrochloride, MPV 1248 hydrochloride

>  <Target> (217)
Adrenergic Receptor

>  <Form> (217)
hydrochloride

>  <CAS> (217)
104075-48-1

>  <URL> (217)
http://selleckchem.com/products/atipamezole-hydrochloride.html

$$$$
S4679 Terazosin.cdx
csChFnd80/08042311042D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6413    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2549    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
    7.2712    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7027    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9125    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    5.6312    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9125    7.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    4.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    6.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    3.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2730    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  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 11  1  0  0  0  0
  8 10  1  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
 14 18  1  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
 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
 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
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (218)
1633

>  <Formula> (218)
C19H26ClN5O4

>  <MolWeight> (218)
423.89384

>  <Cat> (218)
S4679

>  <Name> (218)
Terazosin HCl

>  <Synonyms> (218)
Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (218)
Adrenergic Receptor

>  <Form> (218)
hydrochloride

>  <CAS> (218)
63074-08-8

>  <URL> (218)
http://selleckchem.com/products/terazosin.html

$$$$
S4674 Hydroxyprogesterone caproate.cdx
csChFnd80/08042311042D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.7188    4.5849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3847    4.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5081    3.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    5.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    6.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1381    4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847    5.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7188    2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0801    5.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0153    6.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    6.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9169    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4872    4.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0009    6.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8465    3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2661    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    2.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    3.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6252    2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    2.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0245    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  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
  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  9  1  0  0  0  0
  6 32  1  6  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  1  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  6  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
 20 25  1  1  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (219)
1634

>  <Formula> (219)
C27H40O4

>  <MolWeight> (219)
428.6041

>  <Cat> (219)
S4674

>  <Name> (219)
Hydroxyprogesterone caproate

>  <Synonyms> (219)
17¦Á-Hydroxyprogesterone hexanoate, 17¦Á-Hydroxyprogesterone caproate

>  <Target> (219)
Estrogen/progestogen Receptor

>  <Form> (219)
free base

>  <CAS> (219)
630-56-8

>  <URL> (219)
http://selleckchem.com/products/hydroxyprogesterone-caproate.html

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/08042311042D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.0019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.2055    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7015    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
  3  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
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (220)
1636

>  <Formula> (220)
C9H10Cl3N3O

>  <MolWeight> (220)
282.5542

>  <Cat> (220)
S4693

>  <Name> (220)
Guanfacine Hydrochloride

>  <Synonyms> (220)
Guanfacine, Tenex, Intuniv

>  <Target> (220)
Adrenergic Receptor

>  <Form> (220)
hydrochloride

>  <CAS> (220)
29110-48-3

>  <URL> (220)
http://selleckchem.com/products/guanfacine-hydrochloride.html

$$$$
S4673 Etonogestrel.cdx
csChFnd80/08042311042D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.3104    4.1694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3104    2.7391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6471    4.5855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0856    4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104    5.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    2.0614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6098    2.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4043    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0446    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8657    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136    6.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    2.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0529    0.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5963    5.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925    4.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    2.0614    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
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    2.3931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
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  2 25  1  6  0  0  0
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  3  9  1  6  0  0  0
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  5 12  1  0  0  0  0
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  6 26  1  1  0  0  0
  7  8  1  0  0  0  0
  9 15  3  0  0  0  0
 11 16  2  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  6  0  0  0
 14 18  1  0  0  0  0
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 17 20  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (221)
1664

>  <Formula> (221)
C22H28O2

>  <MolWeight> (221)
324.45652

>  <Cat> (221)
S4673

>  <Name> (221)
Etonogestrel

>  <Synonyms> (221)
Implanon, Nexplanon, 3-Oxodesogestrel, 3-keto-Desogestrel

>  <Target> (221)
Estrogen/progestogen Receptor

>  <Form> (221)
free base

>  <CAS> (221)
54048-10-1

>  <URL> (221)
http://selleckchem.com/products/etonogestrel.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/08042311042D

 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> (222)
1674

>  <Formula> (222)
C18H37NO2

>  <MolWeight> (222)
299.49188

>  <Cat> (222)
S4708

>  <Name> (222)
Palmitoylethanolamide

>  <Synonyms> (222)
Palmidrol|N-palmitoylethanolamine

>  <Target> (222)
PPAR

>  <Form> (222)
free base

>  <CAS> (222)
544-31-0

>  <URL> (222)
http://selleckchem.com/products/palmitoylethanolamide.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/08042311042D

 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> (223)
1684

>  <Formula> (223)
C21H26ClN3OS

>  <MolWeight> (223)
403.96864

>  <Cat> (223)
S4731

>  <Name> (223)
Perphenazine

>  <Synonyms> (223)
Perphenazin, Trilafon, Etaperazine

>  <Target> (223)
Dopamine Receptor

>  <Form> (223)
free base

>  <CAS> (223)
58-39-9

>  <URL> (223)
http://selleckchem.com/products/perphenazine.html

$$$$
S4752 Corticosterone.cdx
csChFnd80/08042311042D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8554    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.0975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6416    2.1025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8583    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2803    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0636    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    5.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6109    2.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155    4.6250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4323    5.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0508    5.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4208    6.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161    6.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996    5.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426    1.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    3.5025    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
  4 10  1  1  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  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  1  0  0  0
 16 18  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
 22 24  1  0  0  0  0
  1 25  1  6  0  0  0
  5 26  1  6  0  0  0
  2 27  1  1  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (224)
1704

>  <Formula> (224)
C21H30O4

>  <MolWeight> (224)
346.4605

>  <Cat> (224)
S4752

>  <Name> (224)
Corticosterone (NSC-9705)

>  <Synonyms> (224)
17-deoxycortisol, 11¦Â,21-dihydroxyprogesterone

>  <Target> (224)
Glucocorticoid Receptor

>  <Form> (224)
free base

>  <CAS> (224)
50-22-6

>  <URL> (224)
http://selleckchem.com/products/corticosterone.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/08042311042D

 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
   25.6966    2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   16.9270    2.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2029    7.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4157    8.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  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
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 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> (225)
1714

>  <Formula> (225)
C37H42Cl2N2O6

>  <MolWeight> (225)
681.64518

>  <Cat> (225)
S3609

>  <Name> (225)
Berbamine dihydrochloride

>  <Synonyms> (225)
BA, BBM

>  <Target> (225)
Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (225)
dihydrochloride

>  <CAS> (225)
6078-17-7

>  <URL> (225)
http://selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/08042311042D

 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
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   10.6611   16.4799    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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 16  9  1  1  0  0  0
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M  END
>  <Mol_ID> (226)
1728

>  <Formula> (226)
C48H78O19

>  <MolWeight> (226)
959.12152

>  <Cat> (226)
S3616

>  <Name> (226)
Asiaticoside

>  <Synonyms> (226)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (226)
ROS

>  <Form> (226)
free base

>  <CAS> (226)
16830-15-2

>  <URL> (226)
http://selleckchem.com/products/asiaticoside.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/08042311042D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (227)
1729

>  <Formula> (227)
C30H52O4

>  <MolWeight> (227)
476.73148

>  <Cat> (227)
S3617

>  <Name> (227)
(20S)-Protopanaxatriol

>  <Synonyms> (227)
g-PPT, 20(S)-APPT

>  <Target> (227)
Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (227)
free base

>  <CAS> (227)
34080-08-5

>  <URL> (227)
http://selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/08042311042D

  9  8  0  0  0  0  0  0  0  0999 V2000
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  2  5  1  0  0  0  0
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  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> (228)
1730

>  <Formula> (228)
C5H12N2S2

>  <MolWeight> (228)
164.29218

>  <Cat> (228)
S3633

>  <Name> (228)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (228)
APDC, PDTC, Pyrrolidine dithiocarbamic acid ammonium salt

>  <Target> (228)
NF-¦ÊB

>  <Form> (228)
ammonium salt

>  <CAS> (228)
5108-96-3

>  <URL> (228)
http://selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

$$$$
S3671 Quinestrol.cdx
csChFnd80/08042311042D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   10.7224    5.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7346    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8013    1.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5014    3.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3031    1.4864    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
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  1 28  1  6  0  0  0
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  2  7  1  1  0  0  0
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  3 29  1  1  0  0  0
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  8 30  1  6  0  0  0
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 11 16  3  0  0  0  0
 14 17  2  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (229)
1763

>  <Formula> (229)
C25H32O2

>  <MolWeight> (229)
364.52038

>  <Cat> (229)
S3671

>  <Name> (229)
Quinestrol

>  <Synonyms> (229)
Ethinylestradiol 3-cyclopentyl ether, EE2CPE, W-3566

>  <Target> (229)
Estrogen/progestogen Receptor

>  <Form> (229)
free base

>  <CAS> (229)
152-43-2

>  <URL> (229)
http://selleckchem.com/products/quinestrol.html

$$$$
S3635 Medroxyprogesterone.cdx
csChFnd80/08042311042D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.0716    3.4967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8670    1.3908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6582    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0806    7.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9077    6.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2086    3.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9375    8.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981    7.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0716    4.8967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9058    6.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2802    2.8001    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
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  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  0  0  0  0
  7 15  1  1  0  0  0
  8 11  1  0  0  0  0
  9 16  1  6  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  6  0  0  0
 10 12  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
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 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 25  1  6  0  0  0
  1 26  1  1  0  0  0
  5 27  1  1  0  0  0
  2 28  1  6  0  0  0
M  END
>  <Mol_ID> (230)
1769

>  <Formula> (230)
C22H32O3

>  <MolWeight> (230)
344.48768

>  <Cat> (230)
S3635

>  <Name> (230)
Medroxyprogesterone

>  <Synonyms> (230)
MP

>  <Target> (230)
Estrogen/progestogen Receptor

>  <Form> (230)
free base

>  <CAS> (230)
520-85-4

>  <URL> (230)
http://selleckchem.com/products/medroxyprogesterone.html

$$$$
S3640 Methoxyphenamine (Hydrochloride).cdx
csChFnd80/08042311042D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5021    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0024    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8522    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082    4.1610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (231)
1773

>  <Formula> (231)
C11H18ClNO

>  <MolWeight> (231)
215.71972

>  <Cat> (231)
S3640

>  <Name> (231)
Methoxyphenamine Hydrochloride

>  <Synonyms> (231)
2-methoxy-N-methylamphetamine Hydrochloride, OMMA Hydrochloride

>  <Target> (231)
Adrenergic Receptor

>  <Form> (231)
hydrochloride

>  <CAS> (231)
5588-10-3

>  <URL> (231)
http://selleckchem.com/products/methoxyphenamine-hydrochloride.html

$$$$
S3727 Vilanterol Trifenate.cdx
csChFnd80/08042311042D

 54 57  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.3990    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0363    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8578    8.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6454    6.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 53  2  0  0  0  0
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M  END
>  <Mol_ID> (232)
1779

>  <Formula> (232)
C44H49Cl2NO7

>  <MolWeight> (232)
774.76836

>  <Cat> (232)
S3727

>  <Name> (232)
Vilanterol Trifenate

>  <Synonyms> (232)
GW642444M Trifenate

>  <Target> (232)
Adrenergic Receptor

>  <Form> (232)
trifenatate

>  <CAS> (232)
503070-58-4

>  <URL> (232)
http://selleckchem.com/products/vilanterol-trifenate.html

$$$$
S3656 Piribedil.cdx
csChFnd80/08042311042D

 22 25  0  0  0  0  0  0  0  0999 V2000
   10.9049    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9049    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2369    4.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2351    2.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0596    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6985    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
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  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
 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (233)
1781

>  <Formula> (233)
C16H18N4O2

>  <MolWeight> (233)
298.33972

>  <Cat> (233)
S3656

>  <Name> (233)
Piribedil

>  <Synonyms> (233)
Trivastal, Trivastan

>  <Target> (233)
Adrenergic Receptor,Dopamine Receptor

>  <Form> (233)
free base

>  <CAS> (233)
3605-01-4

>  <URL> (233)
http://selleckchem.com/products/piribedil.html

$$$$
S3657 Promestriene.cdx
csChFnd80/08042311042D

 27 30  0  0  0  0  0  0  0  0999 V2000
    9.6808    2.1088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4594    2.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9023    2.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6808    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    4.1778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1984    2.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6808    4.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2383    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9221    5.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0111    3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7268    5.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0867    6.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    0.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663    0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6808    3.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594    1.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    1.3810    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 25  1  1  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  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  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 14  1  1  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  1  0  0  0
 13 15  1  0  0  0  0
 16 19  2  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
 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> (234)
1782

>  <Formula> (234)
C22H32O2

>  <MolWeight> (234)
328.48828

>  <Cat> (234)
S3657

>  <Name> (234)
Promestriene

>  <Synonyms> (234)
3-propyl ethyl, 17B-methyl estradiol

>  <Target> (234)
Estrogen/progestogen Receptor

>  <Form> (234)
free base

>  <CAS> (234)
39219-28-8

>  <URL> (234)
http://selleckchem.com/products/promestriene.html

$$$$
S3673 Sulfaphenazole.cdx
csChFnd80/08042311042D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.4337    4.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    5.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5576    5.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    4.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    6.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1227    6.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    5.5344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    6.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    4.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    6.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4541    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    7.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    6.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    7.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    8.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4406    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
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  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
 13 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> (235)
1786

>  <Formula> (235)
C15H14N4O2S

>  <MolWeight> (235)
314.36226

>  <Cat> (235)
S3673

>  <Name> (235)
Sulfaphenazole

>  <Synonyms> (235)
Depocid, Depotsulfonamide, Plisulfan, Raziosulfa

>  <Target> (235)
P450 (e.g. CYP17)

>  <Form> (235)
free base

>  <CAS> (235)
526-08-9

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

$$$$
S3720 Elafibranor.cdx
csChFnd80/08042311042D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   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
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2468    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (236)
1795

>  <Formula> (236)
C22H24O4S

>  <MolWeight> (236)
384.48856

>  <Cat> (236)
S3720

>  <Name> (236)
Elafibranor

>  <Synonyms> (236)
GFT505

>  <Target> (236)
PPAR

>  <Form> (236)
free base

>  <CAS> (236)
923978-27-2

>  <URL> (236)
http://selleckchem.com/products/elafibranor.html

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/08042311042D

 30 27  0  0  0  0  0  0  0  0999 V2000
    2.4236    2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.0749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8548    4.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    4.2752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    6.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    4.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    4.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500    6.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    8.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3566    7.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5727    6.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840    7.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840    8.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9977    6.3502    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1752   11.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   11.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.3855    6.3438    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (237)
1800

>  <Formula> (237)
C17H17N3Na2O8

>  <MolWeight> (237)
437.31172

>  <Cat> (237)
S3745

>  <Name> (237)
Balsalazide disodium

>  <Synonyms> (237)
N/A

>  <Target> (237)
Immunology & Inflammation related,Interleukins,STAT

>  <Form> (237)
disodium salt dihydrate

>  <CAS> (237)
150399-21-6

>  <URL> (237)
http://selleckchem.com/products/balsalazide-disodium.html

$$$$
S3747 Levothyroxine sodium.cdx
csChFnd80/08042311042D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6552    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    4.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    3.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    2.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    0.0253    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1980    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    1.4059    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    5.6020    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    1.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5015    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7203    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1500    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384    3.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3627    2.1029    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5056    2.1006    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  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
 13 18  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  6  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (238)
1818

>  <Formula> (238)
C15H10I4NNaO4

>  <MolWeight> (238)
798.85185

>  <Cat> (238)
S3747

>  <Name> (238)
Levothyroxine sodium

>  <Synonyms> (238)
L-T4 sodium, L-Thyroxine sodium, LT4 sodium

>  <Target> (238)
THR

>  <Form> (238)
sodium salt

>  <CAS> (238)
55-03-8

>  <URL> (238)
http://selleckchem.com/products/levothyroxine-sodium.html

$$$$
S3643 Amitraz.cdx
csChFnd80/08042311042D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6464    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    2.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    4.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    2.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1252    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1252    4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5613    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (239)
1829

>  <Formula> (239)
C19H23N3

>  <MolWeight> (239)
293.40602

>  <Cat> (239)
S3643

>  <Name> (239)
Amitraz

>  <Synonyms> (239)
NSC 324552

>  <Target> (239)
Adrenergic Receptor

>  <Form> (239)
free base

>  <CAS> (239)
33089-61-1

>  <URL> (239)
http://selleckchem.com/products/amitraz.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/08042311042D

 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> (240)
1838

>  <Formula> (240)
C16H14O4

>  <MolWeight> (240)
270.27996

>  <Cat> (240)
S3867

>  <Name> (240)
(E)-Cardamonin

>  <Synonyms> (240)
Alpinetin chalcone, cardamomin

>  <Target> (240)
NF-¦ÊB,TRP Channel

>  <Form> (240)
free base

>  <CAS> (240)
19309-14-9

>  <URL> (240)
http://selleckchem.com/products/e-cardamoni.html

$$$$
S3960 Higenamine hydrochloride.cdx
csChFnd80/08042311042D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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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> (241)
1844

>  <Formula> (241)
C16H18ClNO3

>  <MolWeight> (241)
307.77202

>  <Cat> (241)
S3960

>  <Name> (241)
Higenamine hydrochloride

>  <Synonyms> (241)
Norcoclaurine HCl, (+-)-Demethylcoclaurine hydrochloride

>  <Target> (241)
Adrenergic Receptor

>  <Form> (241)
hydrochloride

>  <CAS> (241)
11041-94-4

>  <URL> (241)
http://selleckchem.com/products/higenamine-hydrochloride.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/08042311042D

 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> (242)
1880

>  <Formula> (242)
C10H10O4

>  <MolWeight> (242)
194.184

>  <Cat> (242)
S3764

>  <Name> (242)
Isoferulic Acid

>  <Synonyms> (242)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (242)
Adrenergic Receptor

>  <Form> (242)
free base

>  <CAS> (242)
537-73-5

>  <URL> (242)
http://selleckchem.com/products/isoferulic-acid.html

$$$$
S3784 Obacunone.cdx
csChFnd80/08042311042D

 35 40  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    3.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3566    3.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    5.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    4.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    6.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    6.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    3.4920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7113    5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4073    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  6  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 31  1  1  0  0  0
 12 32  1  1  0  0  0
 19 33  1  6  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (243)
1884

>  <Formula> (243)
C26H30O7

>  <MolWeight> (243)
454.5122

>  <Cat> (243)
S3784

>  <Name> (243)
Obacunone (AI3-37934)

>  <Synonyms> (243)
CCRIS 8657

>  <Target> (243)
Aromatase,Nrf2

>  <Form> (243)
free base

>  <CAS> (243)
751-03-1

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

$$$$
S3786 Glabridin.cdx
csChFnd80/08042311042D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.8248    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8248    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2747    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0347    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1241    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    3.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    7.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3392    7.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (244)
1885

>  <Formula> (244)
C20H20O4

>  <MolWeight> (244)
324.3704

>  <Cat> (244)
S3786

>  <Name> (244)
Glabridin

>  <Synonyms> (244)
Q-100692, KB-289522, LS-176045

>  <Target> (244)
GABA Receptor,PPAR

>  <Form> (244)
free base

>  <CAS> (244)
59870-68-7

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

$$$$
S3929 Liquiritigenin.cdx
csChFnd80/08042311042D

 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
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    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    0.0000    0.0000 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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  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> (245)
1891

>  <Formula> (245)
C15H12O4

>  <MolWeight> (245)
256.25338

>  <Cat> (245)
S3929

>  <Name> (245)
Liquiritigenin

>  <Synonyms> (245)
4',7-Dihydroxyflavanone

>  <Target> (245)
Estrogen/progestogen Receptor

>  <Form> (245)
free base

>  <CAS> (245)
578-86-9

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

$$$$
S3932 Astilbin.cdx
csChFnd80/08042311042D

 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
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    8.5308    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6732    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8941    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   10.9411    2.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   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
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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
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
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  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
 12  6  1  6  0  0  0
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  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
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 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
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 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> (246)
1893

>  <Formula> (246)
C21H22O11

>  <MolWeight> (246)
450.39278

>  <Cat> (246)
S3932

>  <Name> (246)
Astilbin

>  <Synonyms> (246)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (246)
Immunology & Inflammation related

>  <Form> (246)
free base

>  <CAS> (246)
29838-67-3

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

$$$$
S3874 Curcumenol.cdx
csChFnd80/08042311042D

 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
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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 18  1  1  0  0  0
  8  3  1  6  0  0  0
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  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> (247)
1916

>  <Formula> (247)
C15H22O2

>  <MolWeight> (247)
234.33398

>  <Cat> (247)
S3874

>  <Name> (247)
Curcumenol

>  <Synonyms> (247)
N/A

>  <Target> (247)
NF-¦ÊB,P450 (e.g. CYP17)

>  <Form> (247)
free base

>  <CAS> (247)
19431-84-6

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

$$$$
S3878 Bavachinin.cdx
csChFnd80/08042311042D

 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
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    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
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    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
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 12 15  1  0  0  0  0
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 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> (248)
1919

>  <Formula> (248)
C21H22O4

>  <MolWeight> (248)
338.39698

>  <Cat> (248)
S3878

>  <Name> (248)
Bavachinin

>  <Synonyms> (248)
7-O-Methylbavachin

>  <Target> (248)
PPAR

>  <Form> (248)
free base

>  <CAS> (248)
19879-30-2

>  <URL> (248)
http://selleckchem.com/products/bavachinin.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/08042311042D

 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> (249)
1928

>  <Formula> (249)
C19H18O11

>  <MolWeight> (249)
422.33962

>  <Cat> (249)
S3808

>  <Name> (249)
Mangiferin

>  <Synonyms> (249)
Alpizarin, Chinomin, Hedysarid

>  <Target> (249)
NF-¦ÊB,Nrf2

>  <Form> (249)
free base

>  <CAS> (249)
4773-96-0

>  <URL> (249)
http://selleckchem.com/products/mangiferin.html

$$$$
S4797 Nicergoline.cdx
csChFnd80/08042311042D

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.6388    5.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4277    4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.4904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6388    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    5.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    5.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    5.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    7.2893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6388    2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    8.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    0.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    0.9857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934    9.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907   10.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116   11.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445   11.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644   12.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694   10.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8832   13.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901   10.9233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9509   12.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1441   14.5872    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    3.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375    7.3201    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  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 31  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  1  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  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  1  0  0  0  0
 23 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
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
  5 32  1  0  0  0  0
M  END
>  <Mol_ID> (250)
1954

>  <Formula> (250)
C24H26BrN3O3

>  <MolWeight> (250)
484.38554

>  <Cat> (250)
S4797

>  <Name> (250)
Nicergoline

>  <Synonyms> (250)
N/A

>  <Target> (250)
Adrenergic Receptor

>  <Form> (250)
free base

>  <CAS> (250)
27848-84-6

>  <URL> (250)
http://selleckchem.com/products/nicergoline.html

$$$$
10058-F4.cdx
csChFnd80/08042311042D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    1.8093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.0621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    1.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.1676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  2  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <Mol_ID> (251)
1977

>  <Formula> (251)
C12H11NOS2

>  <MolWeight> (251)
249.35184

>  <Cat> (251)
S7153

>  <Name> (251)
10058-F4

>  <Synonyms> (251)
N/A

>  <Target> (251)
Apoptosis related,Autophagy,Myc

>  <Form> (251)
free base

>  <CAS> (251)
403811-55-2

>  <URL> (251)
http://selleckchem.com/products/10058-f4.html

$$$$
EPZ004777.cdx
csChFnd80/08042311042D

 39 42  0  0  0  0  0  0  0  0999 V2000
   10.4479    5.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3221    4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    4.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127    3.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    4.4546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    3.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    3.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705    2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7315    4.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8573    5.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1409    4.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6995    6.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8253    7.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4159    7.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2667    5.5479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6017    5.1262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4153    6.2656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5831    7.3914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2552    6.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0047    8.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8152    6.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0453    3.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3326    9.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3211   10.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861   10.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1725    9.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5507    8.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7574    9.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7459   10.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5277   11.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5162   12.6798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  4 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  6  0  0  0
 23 19  1  1  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 32  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (252)
1980

>  <Formula> (252)
C28H41N7O4

>  <MolWeight> (252)
539.66964

>  <Cat> (252)
S7353

>  <Name> (252)
EPZ004777

>  <Synonyms> (252)
N/A

>  <Target> (252)
Apoptosis related,DOT1,Histone Methyltransferase

>  <Form> (252)
free base

>  <CAS> (252)
1338466-77-5

>  <URL> (252)
http://selleckchem.com/products/epz004777.html

$$$$
S3868 Harmine.cdx
csChFnd80/08042311042D

 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> (253)
2023

>  <Formula> (253)
C13H12N2O

>  <MolWeight> (253)
212.24718

>  <Cat> (253)
S3868

>  <Name> (253)
Harmine

>  <Synonyms> (253)
Telepathine

>  <Target> (253)
MAO,PPAR

>  <Form> (253)
free base

>  <CAS> (253)
442-51-3

>  <URL> (253)
http://selleckchem.com/products/harmine.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/08042311042D

 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> (254)
2063

>  <Formula> (254)
C10H12O2

>  <MolWeight> (254)
164.20108

>  <Cat> (254)
S4771

>  <Name> (254)
¦Â-thujaplicin

>  <Synonyms> (254)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (254)
DNA Methyltransferase

>  <Form> (254)
free base

>  <CAS> (254)
499-44-5

>  <URL> (254)
http://selleckchem.com/products/beta-thujaplicin.html

$$$$
S4775 Cortodoxone.cdx
csChFnd80/08042311042D

 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> (255)
2066

>  <Formula> (255)
C21H30O4

>  <MolWeight> (255)
346.4605

>  <Cat> (255)
S4775

>  <Name> (255)
Cortodoxone

>  <Synonyms> (255)
11-Deoxycortisol, cortexolone, 11-Desoxycortisol, 17¦Á,21-dihydroxyprogesterone

>  <Target> (255)
Glucocorticoid Receptor

>  <Form> (255)
free base

>  <CAS> (255)
152-58-9

>  <URL> (255)
http://selleckchem.com/products/cortodoxone.html

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/08042311042D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.4996    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5040    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9397    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7259    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    3.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    3.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    4.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (256)
2076

>  <Formula> (256)
C15H12O2

>  <MolWeight> (256)
224.25458

>  <Cat> (256)
S4763

>  <Name> (256)
4-Hydroxychalcone

>  <Synonyms> (256)
P-Cinnamoylphenol

>  <Target> (256)
NF-¦ÊB

>  <Form> (256)
free base

>  <CAS> (256)
20426-12-4

>  <URL> (256)
http://selleckchem.com/products/4-hydroxychalcone.html

$$$$
S3980 Pyridoxine.cdx
csChFnd80/08042311042D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6436    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317    2.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (257)
2090

>  <Formula> (257)
C8H11NO3

>  <MolWeight> (257)
169.17784

>  <Cat> (257)
S3980

>  <Name> (257)
Pyridoxine

>  <Synonyms> (257)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (257)
Vitamin

>  <Form> (257)
free base

>  <CAS> (257)
65-23-6

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

$$$$
S4817 Atenolol.cdx
csChFnd80/08042311042D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    6.0706    2.1073    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
    4.8540    0.0000    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 O   0  0  0  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
    9.7079    2.8073    0.0000 C   0  0  3  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
   12.1328    2.8073    0.0000 N   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  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7073    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
  8 10  2  0  0  0  0
  4 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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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (258)
2111

>  <Formula> (258)
C14H22N2O3

>  <MolWeight> (258)
266.33608

>  <Cat> (258)
S4817

>  <Name> (258)
Atenolol

>  <Synonyms> (258)
Tenormin, Normiten, Blokium

>  <Target> (258)
Adrenergic Receptor

>  <Form> (258)
free base

>  <CAS> (258)
29122-68-7

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

$$$$
S4896 Elagolix Sodium.cdx
csChFnd80/08042311042D

 46 48  0  0  0  0  0  0  0  0999 V2000
    8.3932    6.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    4.9558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057    4.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8181    6.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1850    7.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057    8.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0263    7.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057    2.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    4.9558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5224    4.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1427    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5215    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0003    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7217    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2428    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181    9.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181   10.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 12 11  1  1  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (259)
2125

>  <Formula> (259)
C32H29F5N3NaO5

>  <MolWeight> (259)
653.571546

>  <Cat> (259)
S4896

>  <Name> (259)
Elagolix Sodium

>  <Synonyms> (259)
NBI-56418, ABT-620

>  <Target> (259)
GNRH Receptor

>  <Form> (259)
sodium

>  <CAS> (259)
832720-36-2

>  <URL> (259)
http://selleckchem.com/products/elagolix-sodium.html

$$$$
S4990 TBHQ.cdx
csChFnd80/08042311042D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8386    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4255    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
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 10 12  1  0  0  0  0
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M  END
>  <Mol_ID> (260)
2129

>  <Formula> (260)
C10H14O2

>  <MolWeight> (260)
166.21696

>  <Cat> (260)
S4990

>  <Name> (260)
TBHQ

>  <Synonyms> (260)
Tert-butylhydroquinone

>  <Target> (260)
Nrf2

>  <Form> (260)
free base

>  <CAS> (260)
1948-33-0

>  <URL> (260)
http://selleckchem.com/products/tbhq.html

$$$$
S5023 Nadolol.cdx
csChFnd80/08042311042D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4557    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    3.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6833    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    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  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
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 10 14  1  1  0  0  0
 12 15  1  0  0  0  0
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 18 19  1  0  0  0  0
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 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (261)
2130

>  <Formula> (261)
C17H27NO4

>  <MolWeight> (261)
309.40058

>  <Cat> (261)
S5023

>  <Name> (261)
Nadolol

>  <Synonyms> (261)
Corgard, Solgol, Anabet, SQ11725

>  <Target> (261)
Adrenergic Receptor

>  <Form> (261)
free base

>  <CAS> (261)
42200-33-9

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

$$$$
S4836 Nilutamide.cdx
csChFnd80/08042311042D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6535    2.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7640    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    3.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558    3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    3.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    5.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760    3.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1565    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8502    2.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  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
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7  9  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  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
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (262)
2137

>  <Formula> (262)
C12H10F3N3O4

>  <MolWeight> (262)
317.2207096

>  <Cat> (262)
S4836

>  <Name> (262)
Nilutamide

>  <Synonyms> (262)
RU23908

>  <Target> (262)
Androgen Receptor

>  <CAS> (262)
63612-50-0

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

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/08042311042D

 16 17  0  0  0  0  0  0  0  0999 V2000
    8.6046    2.5310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4268    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032    0.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (263)
2178

>  <Formula> (263)
C10H13N5O

>  <MolWeight> (263)
219.24312

>  <Cat> (263)
S4884

>  <Name> (263)
Trans-Zeatin

>  <Synonyms> (263)
(E)-Zeatin

>  <Target> (263)
ERK,JNK,MMP,p38 MAPK

>  <CAS> (263)
1637-39-4

>  <URL> (263)
http://selleckchem.com/products/trans-zeatin.html

$$$$
S4959 Skatole.cdx
csChFnd80/08042311042D

 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> (264)
2192

>  <Formula> (264)
C9H9N

>  <MolWeight> (264)
131.17446

>  <Cat> (264)
S4959

>  <Name> (264)
Skatole

>  <Synonyms> (264)
3-methylindole, Scatole

>  <Target> (264)
Bacterial

>  <CAS> (264)
83-34-1

>  <URL> (264)
http://selleckchem.com/products/skatole.html

$$$$
S4883 Lynestrenol.cdx
csChFnd80/08042311042D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.0665    2.8034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0665    4.2034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8532    2.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3973    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3973    4.6354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8532    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0904    5.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023    2.8869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320    1.6067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095    3.4779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    1.7891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    3.3841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  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 23  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  3  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  1  0  0  0
 15 17  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 21  1  0  0  0  0
M  END
>  <Mol_ID> (265)
2205

>  <Formula> (265)
C20H28O

>  <MolWeight> (265)
284.43572

>  <Cat> (265)
S4883

>  <Name> (265)
Lynestrenol

>  <Synonyms> (265)
Ethinylestrenol

>  <Target> (265)
Estrogen/progestogen Receptor

>  <Form> (265)
free base

>  <CAS> (265)
52-76-6

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

$$$$
Ulipristal acetate.cdx
csChFnd80/08042311042D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1708    4.9950    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
    7.2746    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3144    7.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1608    4.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5131    4.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7984    2.6527    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
  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  5  1  0  0  0  0
  1 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  2 16  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  3  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  2  0  0  0  0
 22 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  6  0  0  0
  5 29  1  1  0  0  0
  3 30  1  1  0  0  0
  4 31  1  6  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 25 37  1  0  0  0  0
M  END
>  <Mol_ID> (266)
2228

>  <Formula> (266)
C30H37NO4

>  <MolWeight> (266)
475.61908

>  <Cat> (266)
S3081

>  <Name> (266)
Ulipristal Acetate (CDB 2914)

>  <Synonyms> (266)
HRP 2000, RU 44675

>  <Target> (266)
Estrogen/progestogen Receptor

>  <Form> (266)
free base

>  <CAS> (266)
126784-99-4

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

$$$$
Propranolol HCl.cdx
csChFnd80/08042311042D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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    4.1951    0.0000 O   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
    6.0538    4.1951    0.0000 C   0  0  3  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
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    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
    9.6784    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    1.7063    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
 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
 14 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
M  END
>  <Mol_ID> (267)
2233

>  <Formula> (267)
C16H22ClNO2

>  <MolWeight> (267)
295.80438

>  <Cat> (267)
S4076

>  <Name> (267)
Propranolol HCl

>  <Synonyms> (267)
AY-64043, ICI-45520, NCS-91523

>  <Target> (267)
Adrenergic Receptor

>  <Form> (267)
Hydrochloride

>  <CAS> (267)
318-98-9

>  <URL> (267)
http://selleckchem.com/products/propranolol-hcl.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/08042311042D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    6.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    2.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5771    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    4.2112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4211    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    7.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    7.0273    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 13  1  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 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
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 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> (268)
2235

>  <Formula> (268)
C21H18O12

>  <MolWeight> (268)
462.36042

>  <Cat> (268)
S3810

>  <Name> (268)
Scutellarin

>  <Synonyms> (268)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (268)
Akt,NF-¦ÊB,STAT

>  <Form> (268)
free base

>  <CAS> (268)
27740-01-8

>  <URL> (268)
http://selleckchem.com/products/scutellarin.html

$$$$
Prazosin hydrochloride.cdx
csChFnd80/08042311042D

 29 31  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    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2927    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    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
    2.4207    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9903    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
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>  <Mol_ID> (269)
2252

>  <Formula> (269)
C19H22ClN5O4

>  <MolWeight> (269)
419.86208

>  <Cat> (269)
S1424

>  <Name> (269)
Prazosin HCl

>  <Synonyms> (269)
cp-12299-1

>  <Target> (269)
Adrenergic Receptor

>  <Form> (269)
Hydrochloride

>  <CAS> (269)
19237-84-4

>  <URL> (269)
http://selleckchem.com/products/Prazosin-hydrochloride.html

$$$$
Tenovin-1.cdx
csChFnd80/08042311042D

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>  <Mol_ID> (270)
2270

>  <Formula> (270)
C20H23N3O2S

>  <MolWeight> (270)
369.48052

>  <Cat> (270)
S8000

>  <Name> (270)
Tenovin-1

>  <Synonyms> (270)
N/A

>  <Target> (270)
Dehydrogenase,p53,Sirtuin

>  <Form> (270)
free base

>  <CAS> (270)
380315-80-0

>  <URL> (270)
http://selleckchem.com/products/tenovin-1.html

$$$$
GW 0742.cdx
csChFnd80/08042311042D

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>  <Mol_ID> (271)
2277

>  <Formula> (271)
C21H17F4NO3S2

>  <MolWeight> (271)
471.4881928

>  <Cat> (271)
S8020

>  <Name> (271)
GW0742

>  <Synonyms> (271)
N/A

>  <Target> (271)
PPAR

>  <Form> (271)
free base

>  <CAS> (271)
317318-84-6

>  <URL> (271)
http://selleckchem.com/products/gw0742.html

$$$$
(+)-JQ1.cdx
csChFnd80/08042311042D

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>  <Mol_ID> (272)
2298

>  <Formula> (272)
C23H25ClN4O2S

>  <MolWeight> (272)
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>  <Cat> (272)
S7110

>  <Name> (272)
(+)-JQ1

>  <Synonyms> (272)
N/A

>  <Target> (272)
Autophagy,Epigenetic Reader Domain,NSD,Target Protein Ligand

>  <Form> (272)
free base

>  <CAS> (272)
1268524-70-4

>  <URL> (272)
http://selleckchem.com/products/jq1.html

$$$$
STATTIC.cdx
csChFnd80/08042311042D

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>  <Mol_ID> (273)
2300

>  <Formula> (273)
C8H5NO4S

>  <MolWeight> (273)
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>  <Cat> (273)
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>  <Synonyms> (273)
N/A

>  <Target> (273)
Apoptosis related,STAT

>  <Form> (273)
free base

>  <CAS> (273)
19983-44-9

>  <URL> (273)
http://selleckchem.com/products/stattic.html

$$$$
WY 14643.cdx
csChFnd80/08042311042D

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    7.2387    6.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    5.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889    3.4716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    7.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    6.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    5.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1003    2.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
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 15 17  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (274)
2302

>  <Formula> (274)
C14H14ClN3O2S

>  <MolWeight> (274)
323.79786

>  <Cat> (274)
S8029

>  <Name> (274)
WY-14643 (Pirinixic Acid)

>  <Synonyms> (274)
NSC 310038

>  <Target> (274)
PPAR

>  <Form> (274)
free base

>  <CAS> (274)
50892-23-4

>  <URL> (274)
http://selleckchem.com/products/wy-14643-pirinixic-acid.html

$$$$
Butein.cdx
csChFnd80/08042311042D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6599    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    5.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7197    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9342    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (275)
2306

>  <Formula> (275)
C15H12O5

>  <MolWeight> (275)
272.25278

>  <Cat> (275)
S8036

>  <Name> (275)
Butein

>  <Synonyms> (275)
N/A

>  <Target> (275)
EGFR

>  <Form> (275)
free base

>  <CAS> (275)
487-52-5

>  <URL> (275)
http://selleckchem.com/products/butein.html

$$$$
Terbutaline sulfate.cdx
csChFnd80/08042311042D

 37 36  0  0  0  0  0  0  0  0999 V2000
    8.9399   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1566   11.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   12.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026   11.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5857   11.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3901   11.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1566    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1566    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901    4.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    7.3065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    6.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    8.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 26  2  0  0  0  0
 25 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
 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> (276)
2309

>  <Formula> (276)
C24H40N2O10S

>  <MolWeight> (276)
548.6468

>  <Cat> (276)
S4127

>  <Name> (276)
Terbutaline Sulfate

>  <Synonyms> (276)
Terbutaline hemisulfate

>  <Target> (276)
Adrenergic Receptor

>  <Form> (276)
Sulfate

>  <CAS> (276)
23031-32-5

>  <URL> (276)
http://selleckchem.com/products/terbutaline-sulfate.html

$$$$
Zebularine.cdx
csChFnd80/08042311042D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.3523    2.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    2.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5647    2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3085    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    3.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    5.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    5.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    3.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  1  0  0  0
  1  4  1  1  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  6  1  0  0  0  0
 11 16  2  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (277)
2312

>  <Formula> (277)
C9H12N2O5

>  <MolWeight> (277)
228.20198

>  <Cat> (277)
S7113

>  <Name> (277)
Zebularine (NSC 309132)

>  <Synonyms> (277)
4-Deoxyuridine

>  <Target> (277)
DNA Methyltransferase

>  <Form> (277)
free base

>  <CAS> (277)
3690-10-6

>  <URL> (277)
http://selleckchem.com/products/zebularine.html

$$$$
GSK3787.cdx
csChFnd80/08042311042D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.4618    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6742    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0742    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    9.7879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.1000    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
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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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    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 22 25  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> (278)
2313

>  <Formula> (278)
C15H12ClF3N2O3S

>  <MolWeight> (278)
392.7805896

>  <Cat> (278)
S8025

>  <Name> (278)
GSK3787

>  <Synonyms> (278)
N/A

>  <Target> (278)
PPAR

>  <Form> (278)
free base

>  <CAS> (278)
188591-46-0

>  <URL> (278)
http://selleckchem.com/products/gsk3787.html

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/08042311042D

 15 15  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
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    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  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  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
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 10 15  1  6  0  0  0
M  END
>  <Mol_ID> (279)
2363

>  <Formula> (279)
C10H13NO4

>  <MolWeight> (279)
211.21452

>  <Cat> (279)
S1642

>  <Name> (279)
Methyldopa

>  <Synonyms> (279)
N/A

>  <Target> (279)
5-HT Receptor,Adrenergic Receptor,Decarboxylase,Dopamine Receptor

>  <Form> (279)
free base

>  <CAS> (279)
555-30-6

>  <URL> (279)
http://selleckchem.com/products/Methyldopa(Aldomet).html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/08042311042D

 32 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  2  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
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9927    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345    7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    9.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704    2.9803    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  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
 12 20  1  1  0  0  0
 14 21  1  6  0  0  0
 10 21  1  6  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  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
 17 29  1  1  0  0  0
 28 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (280)
2366

>  <Formula> (280)
C24H30O6

>  <MolWeight> (280)
414.4914

>  <Cat> (280)
S1707

>  <Name> (280)
Eplerenone (CGP 30083)

>  <Synonyms> (280)
CGP 30083, SC-66110

>  <Target> (280)
Mineralocorticoid Receptor

>  <Form> (280)
free base

>  <CAS> (280)
107724-20-9

>  <URL> (280)
http://selleckchem.com/products/Eplerenone(Inspra).html

$$$$
Diosmin.cdx
csChFnd80/08042311042D

 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
    1.2082   10.4830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.8830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   12.5830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4976    0.0000 O   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
    3.6289    2.1000    0.0000 O   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
    8.4702    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  1  1  0  0  0
  3 11  1  1  0  0  0
 11 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  1  0  0  0
 17 20  1  1  0  0  0
 14 21  1  6  0  0  0
 16 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 26  1  0  0  0  0
 27 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 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
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (281)
2380

>  <Formula> (281)
C28H32O15

>  <MolWeight> (281)
608.54468

>  <Cat> (281)
S2292

>  <Name> (281)
Diosmin

>  <Synonyms> (281)
N/A

>  <Target> (281)
AhR

>  <Form> (281)
Free Base

>  <CAS> (281)
520-27-4

>  <URL> (281)
http://selleckchem.com/products/Diosmin.html

$$$$
Salbutamol sulfate.cdx
csChFnd80/08042311042D

 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
    6.0664    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.1683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    7.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    3.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    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
  1  7  1  0  0  0  0
  7  8  1  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
  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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (282)
2384

>  <Formula> (282)
C13H23NO7S

>  <MolWeight> (282)
337.38922

>  <Cat> (282)
S2507

>  <Name> (282)
Salbutamol Sulfate

>  <Synonyms> (282)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (282)
Adrenergic Receptor

>  <Form> (282)
Sulfate

>  <CAS> (282)
51022-70-9

>  <URL> (282)
http://selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/08042311042D

 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
    0.0000    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 N   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
    8.4744    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    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
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (283)
2403

>  <Formula> (283)
C25H29Cl3N2

>  <MolWeight> (283)
463.87016

>  <Cat> (283)
S1986

>  <Name> (283)
Meclizine 2HCl

>  <Synonyms> (283)
NSC 28728,Meclozine dihydrochloride

>  <Target> (283)
CAR,Histamine Receptor

>  <Form> (283)
Dihydrochloride

>  <CAS> (283)
1104-22-9

>  <URL> (283)
http://selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (284)
2444

>  <Formula> (284)
C22H28FNa2O8P

>  <MolWeight> (284)
516.4046242

>  <Cat> (284)
S4028

>  <Name> (284)
Dexamethasone Sodium Phosphate

>  <Synonyms> (284)
Dexamethasone?21-phosphate disodium salt

>  <Target> (284)
Autophagy,Complement System,COVID-19,COX,IL Receptor

>  <Form> (284)
Disodium salt

>  <CAS> (284)
55203-24-2

>  <URL> (284)
http://selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
AI-10-49.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (285)
2452

>  <Formula> (285)
C30H22F6N6O5

>  <MolWeight> (285)
660.5232992

>  <Cat> (285)
S7814

>  <Name> (285)
AI-10-49

>  <Synonyms> (285)
N/A

>  <Target> (285)
Others

>  <Form> (285)
Free Base

>  <CAS> (285)
1256094-72-0

>  <URL> (285)
http://selleckchem.com/products/ai-10-49.html

$$$$
RTA 408.cdx
csChFnd80/08042311042D

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>  <Synonyms> (286)
N/A

>  <Target> (286)
NF-¦ÊB,Nrf2

>  <Form> (286)
free base

>  <CAS> (286)
1474034-05-3

>  <URL> (286)
http://selleckchem.com/products/omaveloxolone-rta-408.html

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S7864

>  <Name> (287)
Oltipraz

>  <Synonyms> (287)
N/A

>  <Target> (287)
Nrf2

>  <Form> (287)
free base

>  <CAS> (287)
64224-21-1

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

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FLLL32.cdx
csChFnd80/08042311042D

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2467

>  <Formula> (288)
C28H32O6

>  <MolWeight> (288)
464.55008

>  <Cat> (288)
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>  <Name> (288)
FLLL32

>  <Synonyms> (288)
N/A

>  <Target> (288)
IFN,Interleukins,JAK

>  <Form> (288)
free base

>  <CAS> (288)
1226895-15-3

>  <URL> (288)
http://selleckchem.com/products/flll32.html

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GSK2801.cdx
csChFnd80/08042311042D

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Epigenetic Reader Domain

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free base

>  <CAS> (289)
1619994-68-1

>  <URL> (289)
http://selleckchem.com/products/gsk2801.html

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ONC201.cdx
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ONC201

>  <Target> (290)
Akt,Apoptosis related,ERK,TNF-alpha

>  <Form> (290)
free base

>  <CAS> (290)
1616632-77-9

>  <URL> (290)
http://selleckchem.com/products/tic-10.html

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M  END
>  <Mol_ID> (291)
2499

>  <Formula> (291)
C19H19ClN6O2

>  <MolWeight> (291)
398.84616

>  <Cat> (291)
S7559

>  <Name> (291)
Darolutamide (ODM-201)

>  <Synonyms> (291)
BAY-1841788

>  <Target> (291)
Androgen Receptor

>  <Form> (291)
free base

>  <CAS> (291)
1297538-32-9

>  <URL> (291)
http://selleckchem.com/products/odm-201.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (292)
2504

>  <Formula> (292)
C21H25ClN2O2

>  <MolWeight> (292)
372.8884

>  <Cat> (292)
S8483

>  <Name> (292)
CBL0137 HCl

>  <Synonyms> (292)
CBLC137 HCl, Curaxin 137 HCl

>  <Target> (292)
NF-¦ÊB,p53

>  <Form> (292)
HCl

>  <CAS> (292)
1197397-89-9

>  <URL> (292)
http://selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S5121 Phytol.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (293)
2507

>  <Formula> (293)
C20H40O

>  <MolWeight> (293)
296.531

>  <Cat> (293)
S5121

>  <Name> (293)
Phytol

>  <Synonyms> (293)
Trans-Phytol

>  <Target> (293)
PPAR

>  <Form> (293)
free base

>  <CAS> (293)
150-86-7

>  <URL> (293)
http://selleckchem.com/products/phytol.html

$$$$
NSC319726.cdx
csChFnd80/08042311042D

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>  <Mol_ID> (294)
2548

>  <Formula> (294)
C11H14N4S

>  <MolWeight> (294)
234.32066

>  <Cat> (294)
S7149

>  <Name> (294)
NSC 319726

>  <Synonyms> (294)
N/A

>  <Target> (294)
p53

>  <Form> (294)
free base

>  <CAS> (294)
71555-25-4

>  <URL> (294)
http://selleckchem.com/products/nsc319726.html

$$$$
AZD3514.cdx
csChFnd80/08042311042D

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>  <Mol_ID> (295)
2551

>  <Formula> (295)
C25H32F3N7O2

>  <MolWeight> (295)
519.5624896

>  <Cat> (295)
S7040

>  <Name> (295)
AZD3514

>  <Synonyms> (295)
N/A

>  <Target> (295)
Androgen Receptor

>  <Form> (295)
free base

>  <CAS> (295)
1240299-33-5

>  <URL> (295)
http://selleckchem.com/products/azd3514.html

$$$$
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csChFnd80/08042311042D

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free base

>  <CAS> (296)
293754-55-9

>  <URL> (296)
http://selleckchem.com/products/t0901317.html

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>  <MolWeight> (297)
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SC144

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N/A

>  <Target> (297)
P-gp

>  <Form> (297)
free base

>  <CAS> (297)
895158-95-9

>  <URL> (297)
http://selleckchem.com/products/sc144.html

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>  <Formula> (298)
C24H26N4O

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TIC10 Analogue

>  <Target> (298)
Akt

>  <Form> (298)
free base

>  <CAS> (298)
41276-02-2

>  <URL> (298)
http://selleckchem.com/products/tic10.html

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>  <CAS> (299)
300586-90-7

>  <URL> (299)
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 26 28  1  1  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 32  1  0  0  0  0
 38 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (300)
2575

>  <Formula> (300)
C28H40BrN7O4

>  <MolWeight> (300)
618.5657

>  <Cat> (300)
S7079

>  <Name> (300)
SGC 0946

>  <Synonyms> (300)
N/A

>  <Target> (300)
DOT1,Histone Methyltransferase

>  <Form> (300)
free base

>  <CAS> (300)
1561178-17-3

>  <URL> (300)
http://selleckchem.com/products/sgc-0946.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/08042311042D

 40 44  0  0  0  0  0  0  0  0999 V2000
    9.7022    7.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    8.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1271    7.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    5.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136    5.2628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9095    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6960    3.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    3.8629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    3.1633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2691    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    1.7683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6308    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    3.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    3.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    5.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    5.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    5.2630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7007    5.9621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1310    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310    3.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    5.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    7.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    4.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8140    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0205    9.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    6.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    2.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    4.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    0.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 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
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  5 23  1  1  0  0  0
 20 26  2  0  0  0  0
 14 27  2  0  0  0  0
 17 28  1  1  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
 33 34  3  0  0  0  0
 15 33  1  0  0  0  0
 25 35  1  0  0  0  0
  9 36  1  1  0  0  0
  8 37  1  6  0  0  0
 22 38  1  1  0  0  0
 21 39  1  1  0  0  0
 12 40  1  6  0  0  0
M  END
>  <Mol_ID> (301)
2580

>  <Formula> (301)
C32H43NO4

>  <MolWeight> (301)
505.68812

>  <Cat> (301)
S8078

>  <Name> (301)
Bardoxolone Methyl

>  <Synonyms> (301)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester, CDDO-Me

>  <Target> (301)
Apoptosis related,Autophagy,Ferroptosis,I¦ÊB/IKK,NF-¦ÊB,Nrf2

>  <Form> (301)
free base

>  <CAS> (301)
218600-53-4

>  <URL> (301)
http://selleckchem.com/products/bardoxolone-methyl.html

$$$$
SGI-1027.cdx
csChFnd80/08042311042D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  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
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 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
    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  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
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    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
   14.5492    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  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 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
 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
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  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
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (302)
2582

>  <Formula> (302)
C27H23N7O

>  <MolWeight> (302)
461.51782

>  <Cat> (302)
S7276

>  <Name> (302)
SGI-1027

>  <Synonyms> (302)
DNA Methyltransferase Inhibitor II

>  <Target> (302)
Apoptosis related,DNA Methyltransferase

>  <Form> (302)
free base

>  <CAS> (302)
1020149-73-8

>  <URL> (302)
http://selleckchem.com/products/sgi-1027.html

$$$$
pimozide.cdx
csChFnd80/08042311042D

 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
    2.3033    3.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    4.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    5.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    5.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393    4.9683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    6.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711    2.8505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6692    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592    4.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8794    2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0835    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3028    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4970    2.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4970    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7211    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6982    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9183    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1293    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1349    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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
  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 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
 21 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 21  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (303)
2631

>  <Formula> (303)
C28H29F2N3O

>  <MolWeight> (303)
461.5461664

>  <Cat> (303)
S4358

>  <Name> (303)
Pimozide

>  <Synonyms> (303)
Orap, R6238

>  <Target> (303)
5-HT Receptor,Adrenergic Receptor,Dopamine Receptor,STAT

>  <Form> (303)
Free Base

>  <CAS> (303)
2062-78-4

>  <URL> (303)
http://www.selleckchem.com/products/pimozide.html

$$$$
JSH-23.cdx
csChFnd80/08042311042D

 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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    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
    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 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
   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (304)
2663

>  <Formula> (304)
C16H20N2

>  <MolWeight> (304)
240.3434

>  <Cat> (304)
S7351

>  <Name> (304)
JSH-23

>  <Synonyms> (304)
N/A

>  <Target> (304)
NF-¦ÊB

>  <Form> (304)
free base

>  <CAS> (304)
749886-87-1

>  <URL> (304)
http://selleckchem.com/products/jsh-23.html

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/08042311042D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2743    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (305)
2673

>  <Formula> (305)
C17H16O4

>  <MolWeight> (305)
284.30654

>  <Cat> (305)
S7414

>  <Name> (305)
Caffeic Acid Phenethyl Ester

>  <Synonyms> (305)
CAPE, Phenylethyl Caffeate

>  <Target> (305)
NF-¦ÊB

>  <Form> (305)
free base

>  <CAS> (305)
104594-70-9

>  <URL> (305)
http://selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
SGC-CBP30.cdx
csChFnd80/08042311042D

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    8.9866    6.4843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1098    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886    8.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    9.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844   10.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9150   10.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  8 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
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 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 29 25  2  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 13 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 13  1  0  0  0  0
M  END
>  <Mol_ID> (306)
2682

>  <Formula> (306)
C28H33ClN4O3

>  <MolWeight> (306)
509.03962

>  <Cat> (306)
S7256

>  <Name> (306)
SGC-CBP30

>  <Synonyms> (306)
N/A

>  <Target> (306)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (306)
free base

>  <CAS> (306)
1613695-14-9

>  <URL> (306)
http://selleckchem.com/products/sgc-cbp30.html

$$$$
UNC669.cdx
csChFnd80/08042311042D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (307)
2706

>  <Formula> (307)
C15H20BrN3O

>  <MolWeight> (307)
338.2428

>  <Cat> (307)
S7373

>  <Name> (307)
UNC669

>  <Synonyms> (307)
N/A

>  <Target> (307)
Epigenetic Reader Domain

>  <Form> (307)
free base

>  <CAS> (307)
1314241-44-5

>  <URL> (307)
http://selleckchem.com/products/unc669.html

$$$$
OTX015.cdx
csChFnd80/08042311042D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.6699    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0948    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4067    5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (308)
2714

>  <Formula> (308)
C25H22ClN5O2S

>  <MolWeight> (308)
491.99248

>  <Cat> (308)
S7360

>  <Name> (308)
Birabresib (OTX015)

>  <Synonyms> (308)
MK 8628

>  <Target> (308)
Epigenetic Reader Domain,NSD

>  <Form> (308)
free base

>  <CAS> (308)
202590-98-5

>  <URL> (308)
http://selleckchem.com/products/otx015.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (309)
2730

>  <Formula> (309)
C6H9NO5

>  <MolWeight> (309)
175.13936

>  <Cat> (309)
S7483

>  <Name> (309)
DMOG

>  <Synonyms> (309)
Dimethyloxalylglycine

>  <Target> (309)
Autophagy,HIF,Hydroxylase

>  <Form> (309)
free base

>  <CAS> (309)
89464-63-1

>  <URL> (309)
http://selleckchem.com/products/dmog.html

$$$$
C646.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (310)
2735

>  <Formula> (310)
C24H19N3O6

>  <MolWeight> (310)
445.42416

>  <Cat> (310)
S7152

>  <Name> (310)
C646

>  <Synonyms> (310)
N/A

>  <Target> (310)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (310)
free base

>  <CAS> (310)
328968-36-1

>  <URL> (310)
http://selleckchem.com/products/c646.html

$$$$
UNC1215.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (311)
2736

>  <Formula> (311)
C32H43N5O2

>  <MolWeight> (311)
529.71612

>  <Cat> (311)
S7088

>  <Name> (311)
UNC1215

>  <Synonyms> (311)
N/A

>  <Target> (311)
Epigenetic Reader Domain

>  <Form> (311)
free base

>  <CAS> (311)
1415800-43-9

>  <URL> (311)
http://selleckchem.com/products/nuc1215.html

$$$$
YH239-EE.cdx
csChFnd80/08042311042D

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>  <Mol_ID> (312)
2751

>  <Formula> (312)
C25H27Cl2N3O4

>  <MolWeight> (312)
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>  <Cat> (312)
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>  <Name> (312)
YH239-EE

>  <Synonyms> (312)
N/A

>  <Target> (312)
MDM2/MDMX

>  <Form> (312)
free base

>  <CAS> (312)
1364488-67-4

>  <URL> (312)
http://selleckchem.com/products/yh239-ee.html

$$$$
IOX1.cdx
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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  7 12  1  0  0  0  0
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M  END
>  <Mol_ID> (313)
2754

>  <Formula> (313)
C10H7NO3

>  <MolWeight> (313)
189.16748

>  <Cat> (313)
S7234

>  <Name> (313)
IOX1

>  <Synonyms> (313)
N/A

>  <Target> (313)
Histone Demethylase,JMJD

>  <Form> (313)
free base

>  <CAS> (313)
5852-78-8

>  <URL> (313)
http://selleckchem.com/products/iox1.html

$$$$
SC75741.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (314)
2755

>  <Formula> (314)
C29H23N7O2S2

>  <MolWeight> (314)
565.66862

>  <Cat> (314)
S7273

>  <Name> (314)
SC75741

>  <Synonyms> (314)
N/A

>  <Target> (314)
Influenza Virus,NF-¦ÊB

>  <Form> (314)
free base

>  <CAS> (314)
913822-46-5

>  <URL> (314)
http://selleckchem.com/products/sc75741.html

$$$$
FH535.cdx
csChFnd80/08042311042D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
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M  END
>  <Mol_ID> (315)
2781

>  <Formula> (315)
C13H10Cl2N2O4S

>  <MolWeight> (315)
361.2005

>  <Cat> (315)
S7484

>  <Name> (315)
FH535

>  <Synonyms> (315)
N/A

>  <Target> (315)
PPAR,Wnt/beta-catenin

>  <Form> (315)
free base

>  <CAS> (315)
108409-83-2

>  <URL> (315)
http://selleckchem.com/products/fh535.html

$$$$
HO-3867.cdx
csChFnd80/08042311042D

 35 38  0  0  0  0  0  0  0  0999 V2000
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   11.6396    3.6781    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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 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (316)
2790

>  <Formula> (316)
C28H30F2N2O2

>  <MolWeight> (316)
464.5468064

>  <Cat> (316)
S7501

>  <Name> (316)
HO-3867

>  <Synonyms> (316)
N/A

>  <Target> (316)
Apoptosis related,STAT

>  <Form> (316)
free base

>  <CAS> (316)
1172133-28-6

>  <URL> (316)
http://selleckchem.com/products/ho-3867.html

$$$$
Rilmenidine phosphate.cdx
csChFnd80/08042311042D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5531    4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (317)
2794

>  <Formula> (317)
C10H19N2O5P

>  <MolWeight> (317)
278.242021

>  <Cat> (317)
S7548

>  <Name> (317)
Rilmenidine Phosphate

>  <Synonyms> (317)
N/A

>  <Target> (317)
Imidazoline Receptor

>  <Form> (317)
Phosphate

>  <CAS> (317)
85409-38-7

>  <URL> (317)
http://selleckchem.com/products/rilmenidine-phosphate.html

$$$$
BAY 87-2243.cdx
csChFnd80/08042311042D

 38 43  0  0  0  0  0  0  0  0999 V2000
    6.2499    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    5.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    4.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (318)
2795

>  <Formula> (318)
C26H26F3N7O2

>  <MolWeight> (318)
525.5255496

>  <Cat> (318)
S7309

>  <Name> (318)
BAY 87-2243

>  <Synonyms> (318)
N/A

>  <Target> (318)
Ferroptosis,HIF,Mitochondrial Metabolism,ROS

>  <Form> (318)
Free Base

>  <CAS> (318)
1227158-85-1

>  <URL> (318)
http://selleckchem.com/products/bay-87-2243.html

$$$$
SH-4-54.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (319)
2798

>  <Formula> (319)
C29H27F5N2O5S

>  <MolWeight> (319)
610.592096

>  <Cat> (319)
S7337

>  <Name> (319)
SH-4-54

>  <Synonyms> (319)
N/A

>  <Target> (319)
STAT

>  <Form> (319)
free base

>  <CAS> (319)
1456632-40-8

>  <URL> (319)
http://selleckchem.com/products/sh-4-54.html

$$$$
Amifostine .cdx
csChFnd80/08042311042D

 15 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (320)
2810

>  <Formula> (320)
C5H21N2O6PS

>  <MolWeight> (320)
268.268801

>  <Cat> (320)
S4298

>  <Name> (320)
Amifostine trihydrate

>  <Synonyms> (320)
WR2721 trihydrate

>  <Target> (320)
Others

>  <Form> (320)
trihydrate

>  <CAS> (320)
112901-68-5

>  <URL> (320)
http://selleckchem.com/products/amifostine.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/08042311042D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (321)
2814

>  <Formula> (321)
C23H27FN4O3

>  <MolWeight> (321)
426.4838832

>  <Cat> (321)
S1724

>  <Name> (321)
Paliperidone

>  <Synonyms> (321)
N/A

>  <Target> (321)
Dopamine Receptor

>  <Form> (321)
free base

>  <CAS> (321)
144598-75-4

>  <URL> (321)
http://selleckchem.com/products/Paliperidone(Invega).html

$$$$
Kartogenin.cdx
csChFnd80/08042311042D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (322)
2850

>  <Formula> (322)
C20H15NO3

>  <MolWeight> (322)
317.338

>  <Cat> (322)
S7658

>  <Name> (322)
Kartogenin

>  <Synonyms> (322)
KGN

>  <Target> (322)
TGF-beta/Smad

>  <Form> (322)
free base

>  <CAS> (322)
4727-31-5

>  <URL> (322)
http://selleckchem.com/products/kartogenin.html

$$$$
Nutlin-3b.cdx
csChFnd80/08042311042D

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>  <Mol_ID> (323)
2860

>  <Formula> (323)
C30H30Cl2N4O4

>  <MolWeight> (323)
581.4896

>  <Cat> (323)
S8065

>  <Name> (323)
Nutlin-3b

>  <Synonyms> (323)
(+)-Nutlin-3

>  <Target> (323)
MDM2/MDMX

>  <Form> (323)
free base

>  <CAS> (323)
675576-97-3

>  <URL> (323)
http://selleckchem.com/products/nutlin-3b.html

$$$$
Obeticholic acid.cdx
csChFnd80/08042311042D

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>  <Mol_ID> (324)
2865

>  <Formula> (324)
C26H44O4

>  <MolWeight> (324)
420.62516

>  <Cat> (324)
S7660

>  <Name> (324)
Obeticholic Acid

>  <Synonyms> (324)
INT-747, 6-ECDCA, 6-Ethylchenodeoxycholic acid

>  <Target> (324)
Autophagy,FXR

>  <Form> (324)
free base

>  <CAS> (324)
459789-99-2

>  <URL> (324)
http://selleckchem.com/products/obeticholic-acid.html

$$$$
RG7388.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (325)
2866

>  <Formula> (325)
C31H29Cl2F2N3O4

>  <MolWeight> (325)
616.4824664

>  <Cat> (325)
S7205

>  <Name> (325)
Idasanutlin (RG-7388)

>  <Synonyms> (325)
N/A

>  <Target> (325)
MDM2/MDMX

>  <Form> (325)
free base

>  <CAS> (325)
1229705-06-9

>  <URL> (325)
http://selleckchem.com/products/idasanutlin-rg-7388.html

$$$$
PX-478 2HCl.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (326)
2883

>  <Formula> (326)
C13H20Cl4N2O3

>  <MolWeight> (326)
394.1215

>  <Cat> (326)
S7612

>  <Name> (326)
PX-478 2HCl

>  <Synonyms> (326)
N/A

>  <Target> (326)
Apoptosis related,HIF

>  <Form> (326)
dihydrochloride

>  <CAS> (326)
685898-44-6

>  <URL> (326)
http://selleckchem.com/products/px-478-2hcl.html

$$$$
CCG-1423.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (327)
2920

>  <Formula> (327)
C18H13ClF6N2O3

>  <MolWeight> (327)
454.7508392

>  <Cat> (327)
S7719

>  <Name> (327)
CCG-1423

>  <Synonyms> (327)
N/A

>  <Target> (327)
Rho

>  <Form> (327)
free base

>  <CAS> (327)
285986-88-1

>  <URL> (327)
http://selleckchem.com/products/ccg-1423.html

$$$$
CH-223191.cdx
csChFnd80/08042311042D

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>  <Mol_ID> (328)
2930

>  <Formula> (328)
C19H19N5O

>  <MolWeight> (328)
333.38706

>  <Cat> (328)
S7711

>  <Name> (328)
CH-223191

>  <Synonyms> (328)
N/A

>  <Target> (328)
AhR

>  <Form> (328)
free base

>  <CAS> (328)
301326-22-7

>  <URL> (328)
http://selleckchem.com/products/ch-223191.html

$$$$
SAR405838 (MI-773).cdx
csChFnd80/08042311042D

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>  <Mol_ID> (329)
2949

>  <Formula> (329)
C29H34Cl2FN3O3

>  <MolWeight> (329)
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>  <Cat> (329)
S7649

>  <Name> (329)
MI-773 (SAR405838)

>  <Synonyms> (329)
N/A

>  <Target> (329)
MDM2/MDMX,p53

>  <Form> (329)
free base

>  <CAS> (329)
1303607-60-4

>  <URL> (329)
http://selleckchem.com/products/mi-773-sar405838.html

$$$$
BRD7552.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (330)
2964

>  <Formula> (330)
C33H33N3O15

>  <MolWeight> (330)
711.62622

>  <Cat> (330)
S7363

>  <Name> (330)
BRD7552

>  <Synonyms> (330)
N/A

>  <Target> (330)
Others

>  <Form> (330)
free base

>  <CAS> (330)
1137359-47-7

>  <URL> (330)
http://selleckchem.com/products/brd7552.html

$$$$
Licochalcone A.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (331)
2993

>  <Formula> (331)
C21H22O4

>  <MolWeight> (331)
338.39698

>  <Cat> (331)
S7828

>  <Name> (331)
Licochalcone A

>  <Synonyms> (331)
N/A

>  <Target> (331)
Estrogen/progestogen Receptor

>  <Form> (331)
free base

>  <CAS> (331)
58749-22-7

>  <URL> (331)
http://selleckchem.com/products/licochalcone-a.html

$$$$
Endoxifen HCl.cdx
csChFnd80/08042311042D

 29 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (332)
2995

>  <Formula> (332)
C25H28ClNO2

>  <MolWeight> (332)
409.94832

>  <Cat> (332)
S7839

>  <Name> (332)
Endoxifen HCl

>  <Synonyms> (332)
N/A

>  <Target> (332)
Estrogen/progestogen Receptor

>  <Form> (332)
Hydrochloride

>  <CAS> (332)
1032008-74-4

>  <URL> (332)
http://selleckchem.com/products/endoxifen-hcl.html

$$$$
KC7F2.cdx
csChFnd80/08042311042D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (333)
2997

>  <Formula> (333)
C16H16Cl4N2O4S4

>  <MolWeight> (333)
570.38124

>  <Cat> (333)
S7946

>  <Name> (333)
KC7F2

>  <Synonyms> (333)
N/A

>  <Target> (333)
HIF

>  <Form> (333)
free base

>  <CAS> (333)
927822-86-4

>  <URL> (333)
http://selleckchem.com/products/kc7f2.html

$$$$
BBI608(Napabucasin.cdx
csChFnd80/08042311042D

 18 20  0  0  0  0  0  0  0  0999 V2000
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STAT

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free base

>  <CAS> (334)
83280-65-3

>  <URL> (334)
http://selleckchem.com/products/napabucasin.html

$$$$
RG7112 (RO5045337).cdx
csChFnd80/08042311042D

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>  <Mol_ID> (335)
3004

>  <Formula> (335)
C38H48Cl2N4O4S

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>  <Cat> (335)
S7030

>  <Name> (335)
RG-7112

>  <Synonyms> (335)
RO5045337

>  <Target> (335)
MDM2/MDMX,p53

>  <Form> (335)
free base

>  <CAS> (335)
939981-39-2

>  <URL> (335)
http://selleckchem.com/products/rg-7112.html

$$$$
O4I2.cdx
csChFnd80/08042311042D

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>  <Mol_ID> (336)
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C12H11ClN2O2S

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S7944

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O4I2

>  <Synonyms> (336)
N/A

>  <Target> (336)
OCT

>  <Form> (336)
free base

>  <CAS> (336)
165682-93-9

>  <URL> (336)
http://selleckchem.com/products/o4i2.html

$$$$
EPI-001.cdx
csChFnd80/08042311042D

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>  <Formula> (337)
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>  <MolWeight> (337)
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>  <Cat> (337)
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>  <Name> (337)
EPI-001

>  <Synonyms> (337)
N/A

>  <Target> (337)
Androgen Receptor,PPAR

>  <Form> (337)
free base

>  <CAS> (337)
227947-06-0

>  <URL> (337)
http://selleckchem.com/products/epi-001.html

$$$$
FG-2216.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (338)
3040

>  <Formula> (338)
C12H9ClN2O4

>  <MolWeight> (338)
280.66386

>  <Cat> (338)
S7979

>  <Name> (338)
FG-2216

>  <Synonyms> (338)
N/A

>  <Target> (338)
HIF

>  <Form> (338)
free base

>  <CAS> (338)
223387-75-5

>  <URL> (338)
http://selleckchem.com/products/fg-2216.html

$$$$
SGC707.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (339)
3046

>  <Formula> (339)
C16H18N4O2

>  <MolWeight> (339)
298.33972

>  <Cat> (339)
S7832

>  <Name> (339)
SGC707

>  <Synonyms> (339)
N/A

>  <Target> (339)
Histone Methyltransferase,PRMT

>  <Form> (339)
free base

>  <CAS> (339)
1687736-54-4

>  <URL> (339)
http://selleckchem.com/products/sgc707.html

$$$$
NSC59984.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (340)
3048

>  <Formula> (340)
C12H15N3O4

>  <MolWeight> (340)
265.2652

>  <Cat> (340)
S8106

>  <Name> (340)
NSC59984

>  <Synonyms> (340)
N/A

>  <Target> (340)
p53

>  <Form> (340)
free base

>  <CAS> (340)
803647-40-7

>  <URL> (340)
http://selleckchem.com/products/nsc59984.html

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (341)
3052

>  <Formula> (341)
C13H14N8O2

>  <MolWeight> (341)
314.30266

>  <Cat> (341)
S8138

>  <Name> (341)
Molidustat (BAY 85-3934)

>  <Synonyms> (341)
N/A

>  <Target> (341)
HIF

>  <Form> (341)
free base

>  <CAS> (341)
1154028-82-6

>  <URL> (341)
http://selleckchem.com/products/molidustat-(bay85-3934).html

$$$$
STA-21.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (342)
3059

>  <Formula> (342)
C19H14O4

>  <MolWeight> (342)
306.31206

>  <Cat> (342)
S7951

>  <Name> (342)
Ochromycinone (STA-21)

>  <Synonyms> (342)
N/A

>  <Target> (342)
STAT

>  <Form> (342)
free base

>  <CAS> (342)
111540-00-2

>  <URL> (342)
http://selleckchem.com/products/sta-21.html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (343)
3061

>  <Formula> (343)
C19H27N3O6

>  <MolWeight> (343)
393.43418

>  <Cat> (343)
S8171

>  <Name> (343)
Daprodustat (GSK1278863)

>  <Synonyms> (343)
N/A

>  <Target> (343)
HIF

>  <Form> (343)
free base

>  <CAS> (343)
960539-70-2

>  <URL> (343)
http://selleckchem.com/products/daprodustat.html

$$$$
MS023.cdx
csChFnd80/08042311042D

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3062

>  <Formula> (344)
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MS023

>  <Synonyms> (344)
N/A

>  <Target> (344)
Histone Methyltransferase,PRMT

>  <Form> (344)
free base

>  <CAS> (344)
1831110-54-3

>  <URL> (344)
http://selleckchem.com/products/ms023.html

$$$$
AZ6102.cdx
csChFnd80/08042311042D

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>  <Mol_ID> (345)
3077

>  <Formula> (345)
C25H28N6O

>  <MolWeight> (345)
428.52942

>  <Cat> (345)
S7767

>  <Name> (345)
AZ6102

>  <Synonyms> (345)
AZ-6102

>  <Target> (345)
PPAR

>  <Form> (345)
free base

>  <CAS> (345)
1645286-75-4

>  <URL> (345)
http://selleckchem.com/products/az6102.html

$$$$
Kenpaullone.cdx
csChFnd80/08042311042D

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>  <Mol_ID> (346)
3079

>  <Formula> (346)
C16H11BrN2O

>  <MolWeight> (346)
327.17534

>  <Cat> (346)
S7917

>  <Name> (346)
Kenpaullone

>  <Synonyms> (346)
9-Bromopaullone, NSC-664704

>  <Target> (346)
CDK

>  <Form> (346)
free base

>  <CAS> (346)
142273-20-9

>  <URL> (346)
http://selleckchem.com/products/kenpaullone.html

$$$$
NSC348884.cdx
csChFnd80/08042311042D

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>  <Mol_ID> (347)
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>  <Formula> (347)
C38H40N10

>  <MolWeight> (347)
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>  <Cat> (347)
S8149

>  <Name> (347)
NSC348884

>  <Synonyms> (347)
N/A

>  <Target> (347)
Apoptosis related,p53

>  <Form> (347)
free base

>  <CAS> (347)
81624-55-7

>  <URL> (347)
http://selleckchem.com/products/nsc348884.html

$$$$
PF-CBP1.cdx
csChFnd80/08042311042D

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    7.1845    3.0710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1074    2.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5074    2.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0694    1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    1.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6457    4.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7074    2.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5074    5.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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 12  1  0  0  0  0
  2 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 18  2  0  0  0  0
 21 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 21  1  0  0  0  0
 25 31  1  0  0  0  0
 22 32  1  0  0  0  0
 28 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
M  END
>  <Mol_ID> (348)
3084

>  <Formula> (348)
C29H37ClN4O3

>  <MolWeight> (348)
525.08208

>  <Cat> (348)
S8180

>  <Name> (348)
PF-CBP1 HCl

>  <Synonyms> (348)
N/A

>  <Target> (348)
Epigenetic Reader Domain

>  <Form> (348)
Hydrochloride

>  <CAS> (348)
2070014-93-4

>  <URL> (348)
http://selleckchem.com/products/pf-cbp1.html

$$$$
Halofuginone.cdx
csChFnd80/08042311042D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
>  <Mol_ID> (349)
3090

>  <Formula> (349)
C16H17BrClN3O3

>  <MolWeight> (349)
414.68148

>  <Cat> (349)
S8144

>  <Name> (349)
Halofuginone

>  <Synonyms> (349)
RU-19110

>  <Target> (349)
DNA/RNA Synthesis,TGF-beta/Smad

>  <Form> (349)
free base

>  <CAS> (349)
55837-20-2

>  <URL> (349)
http://selleckchem.com/products/halofuginone.html

$$$$
AS1842856.cdx
csChFnd80/08042311042D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.9000    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 13  1  0  0  0  0
M  END
>  <Mol_ID> (350)
3091

>  <Formula> (350)
C18H22FN3O3

>  <MolWeight> (350)
347.3839832

>  <Cat> (350)
S8222

>  <Name> (350)
AS1842856

>  <Synonyms> (350)
N/A

>  <Target> (350)
Autophagy,FOX

>  <Form> (350)
free base

>  <CAS> (350)
836620-48-5

>  <URL> (350)
http://selleckchem.com/products/as1842856.html

$$$$
ML264.cdx
csChFnd80/08042311042D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 16  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (351)
3098

>  <Formula> (351)
C17H21ClN2O4S

>  <MolWeight> (351)
384.87764

>  <Cat> (351)
S8196

>  <Name> (351)
ML264

>  <Synonyms> (351)
CID-51003603

>  <Target> (351)
KLF

>  <Form> (351)
free base

>  <CAS> (351)
1550008-55-3

>  <URL> (351)
http://selleckchem.com/products/ml264.html

$$$$
PD0166285.cdx
csChFnd80/08042311042D

 35 38  0  0  0  0  0  0  0  0999 V2000
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   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (352)
3099

>  <Formula> (352)
C26H27Cl2N5O2

>  <MolWeight> (352)
512.43088

>  <Cat> (352)
S8148

>  <Name> (352)
PD0166285

>  <Synonyms> (352)
N/A

>  <Target> (352)
Apoptosis related,Chk,Wee1

>  <Form> (352)
free base

>  <CAS> (352)
185039-89-8

>  <URL> (352)
http://selleckchem.com/products/pd0166285.html

$$$$
4-Hydroxytamoxifen (4-HT, Afimoxifene).cdx
csChFnd80/08042311042D

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M  CFW   9 B_NG_STER 3
M  END
>  <Mol_ID> (353)
3108

>  <Formula> (353)
C26H29NO2

>  <MolWeight> (353)
387.51396

>  <Cat> (353)
S7827

>  <Name> (353)
4-Hydroxytamoxifen (Afimoxifene)

>  <Synonyms> (353)
Afimoxifene

>  <Target> (353)
CRISPR/Cas9,Estrogen/progestogen Receptor

>  <Form> (353)
free base

>  <CAS> (353)
68392-35-8

>  <URL> (353)
http://selleckchem.com/products/4-hydroxytamoxifen-4-ht-afimoxifene.html

$$$$
MI-136.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (354)
3127

>  <Formula> (354)
C23H21F3N6S

>  <MolWeight> (354)
470.5132496

>  <Cat> (354)
S7815

>  <Name> (354)
MI-136

>  <Synonyms> (354)
N/A

>  <Target> (354)
Histone Methyltransferase,MLL

>  <Form> (354)
free base

>  <CAS> (354)
1628316-74-4

>  <URL> (354)
http://selleckchem.com/products/mi-136.html

$$$$
L755507.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (355)
3145

>  <Formula> (355)
C30H40N4O6S

>  <MolWeight> (355)
584.7268

>  <Cat> (355)
S7974

>  <Name> (355)
L755507

>  <Synonyms> (355)
N/A

>  <Target> (355)
Adrenergic Receptor,CRISPR/Cas9

>  <Form> (355)
free base

>  <CAS> (355)
159182-43-1

>  <URL> (355)
http://selleckchem.com/products/l755507.html

$$$$
SR-12813.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (356)
3173

>  <Formula> (356)
C24H42O7P2

>  <MolWeight> (356)
504.533602

>  <Cat> (356)
S8302

>  <Name> (356)
SR-12813

>  <Synonyms> (356)
N/A

>  <Target> (356)
HMG-CoA Reductase

>  <Form> (356)
free base

>  <CAS> (356)
126411-39-0

>  <URL> (356)
http://selleckchem.com/products/sr-12813.html

$$$$
Fatostatin.cdx
csChFnd80/08042311042D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3544    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8849    8.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007    1.3069    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
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  8  9  1  0  0  0  0
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 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (357)
3174

>  <Formula> (357)
C18H19BrN2S

>  <MolWeight> (357)
375.32586

>  <Cat> (357)
S8284

>  <Name> (357)
Fatostatin (125B11) HBr

>  <Synonyms> (357)
Fatostatin A

>  <Target> (357)
Fatty Acid Synthase,SREBP

>  <Form> (357)
hydrobromide

>  <CAS> (357)
298197-04-3

>  <URL> (357)
https://www.selleckchem.com/products/fatostatin-hbr.html

$$$$
PRIMA-1.cdx
csChFnd80/08042311042D

 13 14  0  0  0  0  0  0  0  0999 V2000
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  5  9  2  0  0  0  0
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 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (358)
3183

>  <Formula> (358)
C9H15NO3

>  <MolWeight> (358)
185.2203

>  <Cat> (358)
S7723

>  <Name> (358)
PRIMA-1

>  <Synonyms> (358)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (358)
p53

>  <Form> (358)
free base

>  <CAS> (358)
5608-24-2

>  <URL> (358)
http://selleckchem.com/products/prima-1.html

$$$$
SIS3.cdx
csChFnd80/08042311042D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
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 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
M  END
>  <Mol_ID> (359)
3188

>  <Formula> (359)
C28H28ClN3O3

>  <MolWeight> (359)
489.99322

>  <Cat> (359)
S7959

>  <Name> (359)
SIS3 HCl

>  <Synonyms> (359)
N/A

>  <Target> (359)
TGF-beta/Smad

>  <Form> (359)
hydrochloride

>  <CAS> (359)
521984-48-5

>  <URL> (359)
https://www.selleckchem.com/products/sis3-hcl.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/08042311042D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (360)
3193

>  <Formula> (360)
C8H12O4

>  <MolWeight> (360)
172.17848

>  <Cat> (360)
S4712

>  <Name> (360)
Diethylmaleate

>  <Synonyms> (360)
Diethyl ester, Maleic acid diethyl ester

>  <Target> (360)
NF-¦ÊB,Nrf2

>  <Form> (360)
Free Base

>  <CAS> (360)
141-05-9

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

$$$$
Alantolactone.cdx
csChFnd80/08042311042D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C15H20O2

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>  <Name> (361)
Alantolactone

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helenin, helenine, Eupatal

>  <Target> (361)
TGF-beta/Smad

>  <Form> (361)
free base

>  <CAS> (361)
546-43-0

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

$$$$
untitled.cdx
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3233

>  <Formula> (362)
C38H47ClN4O4

>  <MolWeight> (362)
659.25718

>  <Cat> (362)
S7875

>  <Name> (362)
NVP-CGM097

>  <Synonyms> (362)
CGM-097

>  <Target> (362)
MDM2/MDMX

>  <Form> (362)
free base

>  <CAS> (362)
1313363-54-0

>  <URL> (362)
http://selleckchem.com/products/nvp-cgm097.html

$$$$
AZD9496.cdx
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>  <Formula> (363)
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>  <Cat> (363)
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>  <Target> (363)
Estrogen/progestogen Receptor

>  <Form> (363)
free base

>  <CAS> (363)
1639042-08-2

>  <URL> (363)
http://selleckchem.com/products/azd9496.html

$$$$
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>  <Formula> (364)
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>  <MolWeight> (364)
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>  <Cat> (364)
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>  <Target> (364)
IGF-1R

>  <Form> (364)
free base

>  <CAS> (364)
1384426-12-3

>  <URL> (364)
http://selleckchem.com/products/nt157.html

$$$$
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  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (365)
3254

>  <Formula> (365)
C13H18N2O5S

>  <MolWeight> (365)
314.35742

>  <Cat> (365)
S8433

>  <Name> (365)
NS-398 (NS398)

>  <Synonyms> (365)
N-(2-cyclohexyloxy-4-nitrophenyl)methane sulfonamide

>  <Target> (365)
COX

>  <Form> (365)
free base

>  <CAS> (365)
123653-11-2

>  <URL> (365)
http://selleckchem.com/products/ns-398-ns398.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/08042311042D

 14 15  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  3  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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M  END
>  <Mol_ID> (366)
3267

>  <Formula> (366)
C10H17NO3

>  <MolWeight> (366)
199.24688

>  <Cat> (366)
S7724

>  <Name> (366)
Eprenetapopt (APR-246)

>  <Synonyms> (366)
PRIMA-1MET

>  <Target> (366)
Apoptosis related,Autophagy,p53

>  <Form> (366)
free base

>  <CAS> (366)
5291-32-7

>  <URL> (366)
http://selleckchem.com/products/apr-246-prima-1met.html

$$$$
S4741 Danshensu.cdx
csChFnd80/08042311042D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2214    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0254    2.1230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    2.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
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  2  6  2  0  0  0  0
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 12  2  1  0  0  0  0
  8  3  1  0  0  0  0
  3 13  1  6  0  0  0
 14  4  1  0  0  0  0
 10  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (367)
3281

>  <Formula> (367)
C9H10O5

>  <MolWeight> (367)
198.1727

>  <Cat> (367)
S4741

>  <Name> (367)
Danshensu

>  <Synonyms> (367)
Salvianic acid A

>  <Target> (367)
P450 (e.g. CYP17)

>  <Form> (367)
free base

>  <CAS> (367)
76822-21-4

>  <URL> (367)
http://selleckchem.com/products/danshensu.html

$$$$
GSK583.cdx
csChFnd80/08042311042D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    4.8497    0.0000    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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1986    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5680    2.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0722    5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0007    1.3765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 10 18  1  0  0  0  0
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 27 21  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (368)
3286

>  <Formula> (368)
C20H19FN4O2S

>  <MolWeight> (368)
398.4538632

>  <Cat> (368)
S8261

>  <Name> (368)
GSK583

>  <Synonyms> (368)
N/A

>  <Target> (368)
Interleukins,RIP kinase,TNF-alpha

>  <Form> (368)
free base

>  <CAS> (368)
1346547-00-9

>  <URL> (368)
http://selleckchem.com/products/gsk583.html

$$$$
KRIBB11.cdx
csChFnd80/08042311042D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.5157    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    7.2746    7.8157    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
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 13 14  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (369)
3292

>  <Formula> (369)
C13H12N6O2

>  <MolWeight> (369)
284.27338

>  <Cat> (369)
S8402

>  <Name> (369)
KRIBB11

>  <Synonyms> (369)
N/A

>  <Target> (369)
Apoptosis related,HSP (HSP90)

>  <Form> (369)
free base

>  <CAS> (369)
342639-96-7

>  <URL> (369)
http://selleckchem.com/products/kribb11.html

$$$$
BP-1-102.cdx
csChFnd80/08042311042D

 43 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (370)
3293

>  <Formula> (370)
C29H27F5N2O6S

>  <MolWeight> (370)
626.591496

>  <Cat> (370)
S7769

>  <Name> (370)
BP-1-102

>  <Synonyms> (370)
N/A

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113906-27-7

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http://selleckchem.com/products/pnu-74654.html

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STAT

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free base

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1456632-41-9

>  <URL> (372)
http://selleckchem.com/products/sh5-07.html

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Liver X Receptor

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free base

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875787-07-8

>  <URL> (373)
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N/A

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Guanylate Cyclase,HIF

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free base

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170632-47-0

>  <URL> (374)
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M  END
>  <Mol_ID> (375)
3328

>  <Formula> (375)
C24H21N5O4

>  <MolWeight> (375)
443.45464

>  <Cat> (375)
S8443

>  <Name> (375)
MK-8617

>  <Synonyms> (375)
N/A

>  <Target> (375)
HIF

>  <Form> (375)
free base

>  <CAS> (375)
1187990-87-9

>  <URL> (375)
http://selleckchem.com/products/mk-8617.html

$$$$
CC-930.cdx
csChFnd80/08042311042D

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>  <Mol_ID> (376)
3332

>  <Formula> (376)
C21H24ClF3N6O2

>  <MolWeight> (376)
484.9024696

>  <Cat> (376)
S8490

>  <Name> (376)
Tanzisertib(CC-930)

>  <Synonyms> (376)
JNK-930, JNKI-1

>  <Target> (376)
JNK

>  <Form> (376)
hydrochloride

>  <CAS> (376)
899805-25-5(freebase)

>  <URL> (376)
http://selleckchem.com/products/cc-930.html

$$$$
10074-G5.cdx
csChFnd80/08042311042D

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>  <Mol_ID> (377)
3334

>  <Formula> (377)
C18H12N4O3

>  <MolWeight> (377)
332.31288

>  <Cat> (377)
S8426

>  <Name> (377)
10074-G5

>  <Synonyms> (377)
N/A

>  <Target> (377)
Myc

>  <Form> (377)
free base

>  <CAS> (377)
413611-93-5

>  <URL> (377)
http://selleckchem.com/products/10074-g5.html

$$$$
LF3.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (378)
3336

>  <Formula> (378)
C20H24N4O2S2

>  <MolWeight> (378)
416.56016

>  <Cat> (378)
S8474

>  <Name> (378)
LF3

>  <Synonyms> (378)
N/A

>  <Target> (378)
Wnt/beta-catenin

>  <Form> (378)
free base

>  <CAS> (378)
664969-54-4

>  <URL> (378)
http://selleckchem.com/products/lf3.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/08042311042D

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   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 26 30  2  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (379)
3338

>  <Formula> (379)
C24H27NO5S

>  <MolWeight> (379)
441.53988

>  <Cat> (379)
S8432

>  <Name> (379)
Troglitazone (CS-045)

>  <Synonyms> (379)
Rezulin, Romglizone, Prelay, Romozin

>  <Target> (379)
Apoptosis related,Autophagy,Ferroptosis,PPAR

>  <Form> (379)
free base

>  <CAS> (379)
97322-87-7

>  <URL> (379)
http://selleckchem.com/products/troglitazone-cs-045.html

$$$$
GSK2982772.cdx
csChFnd80/08042311042D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
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 27 28  2  0  0  0  0
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M  END
>  <Mol_ID> (380)
3377

>  <Formula> (380)
C20H19N5O3

>  <MolWeight> (380)
377.39656

>  <Cat> (380)
S8484

>  <Name> (380)
GSK2982772

>  <Synonyms> (380)
N/A

>  <Target> (380)
RIP kinase,TNF-alpha

>  <Form> (380)
free base

>  <CAS> (380)
1622848-92-3

>  <URL> (380)
http://selleckchem.com/products/gsk2982772.html

$$$$
Amcasertib (BBI503).cdx
csChFnd80/08042311042D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (381)
3378

>  <Formula> (381)
C31H33N5O2S

>  <MolWeight> (381)
539.69102

>  <Cat> (381)
S8572

>  <Name> (381)
Amcasertib (BBI503)

>  <Synonyms> (381)
N/A

>  <Target> (381)
Stemness kinase

>  <Form> (381)
free base

>  <CAS> (381)
1129403-56-0

>  <URL> (381)
http://selleckchem.com/products/amcasertib-bbi503.html

$$$$
FX1.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (382)
3389

>  <Formula> (382)
C14H9ClN2O4S2

>  <MolWeight> (382)
368.81526

>  <Cat> (382)
S8591

>  <Name> (382)
FX1

>  <Synonyms> (382)
N/A

>  <Target> (382)
Apoptosis related,Bcl-6

>  <Form> (382)
free base

>  <CAS> (382)
1426138-42-2

>  <URL> (382)
http://selleckchem.com/products/fx1.html

$$$$
HJC0152.cdx
csChFnd80/08042311042D

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N/A

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STAT

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hydrochloride

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1420290-99-8

>  <URL> (383)
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HIF

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free base

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934593-90-5

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>  <URL> (385)
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M  END
>  <Mol_ID> (387)
3451

>  <Formula> (387)
C27H21NO5S

>  <MolWeight> (387)
471.52434

>  <Cat> (387)
S8605

>  <Name> (387)
C188-9

>  <Synonyms> (387)
TTI 101

>  <Target> (387)
STAT

>  <Form> (387)
free base

>  <CAS> (387)
432001-19-9

>  <URL> (387)
http://selleckchem.com/products/c188-9.html

$$$$
S5144 Neferine.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (388)
3468

>  <Formula> (388)
C38H44N2O6

>  <MolWeight> (388)
624.76576

>  <Cat> (388)
S5144

>  <Name> (388)
Neferine

>  <Synonyms> (388)
(R)-1,2-Dimethoxyaporphine

>  <Target> (388)
Akt,Apoptosis related,Autophagy,HIV,NF-¦ÊB,Nrf2

>  <Form> (388)
free base

>  <CAS> (388)
2292-16-2

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

$$$$
GDC-0810.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (389)
3560

>  <Formula> (389)
C26H20ClFN2O2

>  <MolWeight> (389)
446.9006032

>  <Cat> (389)
S7855

>  <Name> (389)
Brilanestrant (GDC-0810)

>  <Synonyms> (389)
ARN-810

>  <Target> (389)
Estrogen/progestogen Receptor

>  <Form> (389)
free base

>  <CAS> (389)
1365888-06-7

>  <URL> (389)
http://selleckchem.com/products/brilanestrant-gdc-0810-arn-810.html

$$$$
AS1517499.cdx
csChFnd80/08042311042D

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>  <Mol_ID> (390)
3605

>  <Formula> (390)
C20H20ClN5O2

>  <MolWeight> (390)
397.8581

>  <Cat> (390)
S8685

>  <Name> (390)
AS1517499

>  <Synonyms> (390)
N/A

>  <Target> (390)
STAT

>  <Form> (390)
free base

>  <CAS> (390)
919486-40-1

>  <URL> (390)
http://selleckchem.com/products/as1517499.html

$$$$
S5042 Bevantolol hydrochloride.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (391)
3614

>  <Formula> (391)
C20H28ClNO4

>  <MolWeight> (391)
381.89362

>  <Cat> (391)
S5042

>  <Name> (391)
Bevantolol hydrochloride

>  <Synonyms> (391)
NC-1400 hydrochloride

>  <Target> (391)
Adrenergic Receptor

>  <Form> (391)
hydrochloride

>  <CAS> (391)
42864-78-8

>  <URL> (391)
http://selleckchem.com/products/bevantolol-hydrochloride.html

$$$$
PHTPP.cdx
csChFnd80/08042311042D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 11  7  1  0  0  0  0
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 29 12  1  0  0  0  0
 27 30  1  0  0  0  0
 17 18  1  0  0  0  0
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 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> (392)
3617

>  <Formula> (392)
C20H11F6N3O

>  <MolWeight> (392)
423.3112592

>  <Cat> (392)
S8686

>  <Name> (392)
PHTPP

>  <Synonyms> (392)
N/A

>  <Target> (392)
Estrogen/progestogen Receptor

>  <Form> (392)
free base

>  <CAS> (392)
805239-56-9

>  <URL> (392)
http://selleckchem.com/products/phtpp.html

$$$$
S5088 Labetalone hydrochloride.cdx
csChFnd80/08042311042D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4294    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9245    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5762    2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7833    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7833    0.6941    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
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  2  2  0  0  0  0
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 13  3  1  0  0  0  0
  6  4  1  0  0  0  0
  4  9  1  0  0  0  0
 12  5  1  0  0  0  0
 14  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  6  2  0  0  0  0
 10  8  1  0  0  0  0
  9 12  2  0  0  0  0
 18 10  1  0  0  0  0
 15 17  1  0  0  0  0
 16 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 16  1  0  0  0  0
 17 18  1  0  0  0  0
 21 18  1  0  0  0  0
 23 19  1  0  0  0  0
 22 20  2  0  0  0  0
 22 24  1  0  0  0  0
 24 23  2  0  0  0  0
M  END
>  <Mol_ID> (393)
3623

>  <Formula> (393)
C19H23ClN2O3

>  <MolWeight> (393)
362.85052

>  <Cat> (393)
S5088

>  <Name> (393)
Labetalone hydrochloride

>  <Synonyms> (393)
Benzoic amide

>  <Target> (393)
Adrenergic Receptor

>  <Form> (393)
hydrochloride

>  <CAS> (393)
96441-14-4

>  <URL> (393)
http://selleckchem.com/products/labetalone-hydrochloride.html

$$$$
S5273 Canrenone.cdx
csChFnd80/08042311042D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.4670    4.5554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1590    4.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3253    3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7163    5.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1715    2.7853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9789    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    5.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  1  0  0  0
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  2  6  1  0  0  0  0
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  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  6  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
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 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  1  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  6  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
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 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (394)
3653

>  <Formula> (394)
C22H28O3

>  <MolWeight> (394)
340.45592

>  <Cat> (394)
S5273

>  <Name> (394)
Canrenone

>  <Synonyms> (394)
Aldadiene, SC-9376, RP-11614, 6,7-Dehydro-7¦Á-desthioacetylspironolactone

>  <Target> (394)
Mineralocorticoid Receptor

>  <Form> (394)
free base

>  <CAS> (394)
976-71-6

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

$$$$
S5285 RU58841.cdx
csChFnd80/08042311042D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.0149    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6226    6.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5439    8.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537    7.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    7.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6023   10.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 14  1  0  0  0  0
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 11 16  1  0  0  0  0
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 13 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
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 19 24  3  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (395)
3693

>  <Formula> (395)
C17H18F3N3O3

>  <MolWeight> (395)
369.3383296

>  <Cat> (395)
S5285

>  <Name> (395)
RU58841

>  <Synonyms> (395)
PSK3841, HMR3841

>  <Target> (395)
Androgen Receptor

>  <Form> (395)
free base

>  <CAS> (395)
154992-24-2

>  <URL> (395)
http://selleckchem.com/products/ru58841.html

$$$$
S5337 Rauwolscine hydrochloride.cdx
csChFnd80/08042311042D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.3195    6.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    5.5107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1714    7.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    5.5546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7290    6.3065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (396)
3708

>  <Formula> (396)
C21H27ClN2O3

>  <MolWeight> (396)
390.90368

>  <Cat> (396)
S5337

>  <Name> (396)
Rauwolscine hydrochloride

>  <Synonyms> (396)
Isoyohimbine hydrochloride, ¦Á-Yohimbine hydrochloride, corynanthidine hydrochloride

>  <Target> (396)
Adrenergic Receptor

>  <Form> (396)
hydrochloride

>  <CAS> (396)
6211-32-1

>  <URL> (396)
http://selleckchem.com/products/rauwolscine-hydrochloride.html

$$$$
GSK'963.cdx
csChFnd80/08042311042D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (397)
3734

>  <Formula> (397)
C14H18N2O

>  <MolWeight> (397)
230.30552

>  <Cat> (397)
S8642

>  <Name> (397)
GSK'963

>  <Synonyms> (397)
N/A

>  <Target> (397)
RIP kinase

>  <Form> (397)
free base

>  <CAS> (397)
2049868-46-2

>  <URL> (397)
http://selleckchem.com/products/gsk963.html

$$$$
79-6 (CID5721353, BCL6 inhibitor).cdx
csChFnd80/08042311042D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (398)
3736

>  <Formula> (398)
C15H9BrN2O6S2

>  <MolWeight> (398)
457.27576

>  <Cat> (398)
S8250

>  <Name> (398)
79-6 (CID5721353)

>  <Synonyms> (398)
BCL6 inhibitor

>  <Target> (398)
Bcl-6

>  <CAS> (398)
301356-95-6

>  <URL> (398)
http://selleckchem.com/products/79-6-cid5721353-bcl6-inhibitor.html

$$$$
PK11007.cdx
csChFnd80/08042311042D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (399)
3741

>  <Formula> (399)
C6H5ClN2O4S

>  <MolWeight> (399)
236.6329

>  <Cat> (399)
S8728

>  <Name> (399)
PK11000

>  <Synonyms> (399)
N/A

>  <Target> (399)
p53

>  <Form> (399)
free base

>  <CAS> (399)
38275-34-2

>  <URL> (399)
https://www.selleckchem.com/products/pk11000.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/08042311042D

 26 29  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (400)
3743

>  <Formula> (400)
C21H28O2

>  <MolWeight> (400)
312.44582

>  <Cat> (400)
S3792

>  <Name> (400)
Guggulsterone E&Z

>  <Synonyms> (400)
N/A

>  <Target> (400)
FXR

>  <Form> (400)
free base

>  <CAS> (400)
95975-55-6

>  <URL> (400)
http://selleckchem.com/products/guggulsterone.html

$$$$
S5341 Metroprolol succinate.cdx
csChFnd80/08042311042D

 46 45  0  0  0  0  0  0  0  0999 V2000
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   14.6010    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5942    4.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7723    8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5598    6.2673    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
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 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 40 42  1  0  0  0  0
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 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Mol_ID> (401)
3765

>  <Formula> (401)
C34H56N2O10

>  <MolWeight> (401)
652.81584

>  <Cat> (401)
S5341

>  <Name> (401)
Metroprolol succinate

>  <Synonyms> (401)
Metoprolol succinate

>  <Target> (401)
Adrenergic Receptor

>  <Form> (401)
succinate

>  <CAS> (401)
98418-47-4

>  <URL> (401)
http://selleckchem.com/products/metroprolol-succinate.html

$$$$
S5281 Dapiprazole Hydrochloride.cdx
csChFnd80/08042311042D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.2559    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9055    6.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    5.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2667    4.0540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6172    3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6119    4.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4986    2.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3744    1.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6838    2.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4002    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7998    4.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (402)
3778

>  <Formula> (402)
C19H28ClN5

>  <MolWeight> (402)
361.91212

>  <Cat> (402)
S5281

>  <Name> (402)
Dapiprazole Hydrochloride

>  <Synonyms> (402)
Glamidolo Hydrochloride, Reversil Hydrochloride

>  <Target> (402)
Adrenergic Receptor

>  <Form> (402)
hydrochloride

>  <CAS> (402)
72822-13-0

>  <URL> (402)
http://selleckchem.com/products/dapiprazole-hydrochloride.html

$$$$
S5364 DY131.cdx
csChFnd80/08042311042D

 23 24  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
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 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (403)
3785

>  <Formula> (403)
C18H21N3O2

>  <MolWeight> (403)
311.37824

>  <Cat> (403)
S5364

>  <Name> (403)
DY131

>  <Synonyms> (403)
N/A

>  <Target> (403)
Estrogen/progestogen Receptor

>  <Form> (403)
free base

>  <CAS> (403)
95167-41-2

>  <URL> (403)
http://selleckchem.com/products/dy131.html

$$$$
S5430 Metoprolol.cdx
csChFnd80/08042311042D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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  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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    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
  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <Mol_ID> (404)
3812

>  <Formula> (404)
C15H25NO3

>  <MolWeight> (404)
267.3639

>  <Cat> (404)
S5430

>  <Name> (404)
Metoprolol

>  <Synonyms> (404)
N/A

>  <Target> (404)
Adrenergic Receptor

>  <Form> (404)
free base

>  <CAS> (404)
51384-51-1

>  <URL> (404)
http://selleckchem.com/products/metoprolol.html

$$$$
S5432 N-(2-Chloroethyl)dibenzylamine Hydrochloride.cdx
csChFnd80/08042311042D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.8388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.3388    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5824    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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  6 10  1  0  0  0  0
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  8 13  2  0  0  0  0
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 10 15  2  0  0  0  0
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 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (405)
3814

>  <Formula> (405)
C16H19Cl2N

>  <MolWeight> (405)
296.23476

>  <Cat> (405)
S5432

>  <Name> (405)
Dibenamine Hydrochloride

>  <Synonyms> (405)
N-(2-Chloroethyl)dibenzylamine Hydrochloride, Sympatholytin Hydrochloride, Dibenzyl chlorethylamine, Dibenzylchlorethamine

>  <Target> (405)
Adrenergic Receptor

>  <Form> (405)
hydrochloride

>  <CAS> (405)
55-43-6

>  <URL> (405)
http://selleckchem.com/products/dibenamine-hydrochloride.html

$$$$
S5437 4,4'-DDE.cdx
csChFnd80/08042311042D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8625    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    4.8991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.8991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    0.7017    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
    9.7208    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  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
 11 15  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
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (406)
3818

>  <Formula> (406)
C14H8Cl4

>  <MolWeight> (406)
318.02532

>  <Cat> (406)
S5437

>  <Name> (406)
4,4'-DDE

>  <Synonyms> (406)
p,p'-DDE; Dichlorodiphenyldichloroethylene; p,p'-dichlorodiphenyldichloroethylene

>  <Target> (406)
Androgen Receptor

>  <Form> (406)
free base

>  <CAS> (406)
72-55-9

>  <URL> (406)
http://selleckchem.com/products/4-4-dde.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/08042311042D

 60 67  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2167    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4269    2.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    4.9015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8429    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2668    2.0888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4745    2.7842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4801    4.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673    4.8862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0491    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6808    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8920    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1046    2.0888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1052    4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8871    4.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3178    4.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3070    2.7913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5011    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7137    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5227    4.8751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7241    4.1635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7523    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5316    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9537    6.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9338    4.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1318    4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3568    4.8031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1711    6.9274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3735    6.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5985    6.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6319    8.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4295    9.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    8.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    4.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    0.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4626    1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2931    1.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5115    3.4778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9199    3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5613    4.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    6.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3074    5.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7156    5.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7768    5.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7118    5.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1677    7.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2160    9.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6314    9.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1031    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8920    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
  4  7  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
  1  2  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
 31 36  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
 15 18  1  0  0  0  0
 13 37  1  1  0  0  0
 16 20  1  0  0  0  0
  6 38  1  1  0  0  0
 19 17  1  0  0  0  0
  2 39  1  1  0  0  0
 17 18  1  0  0  0  0
  1 40  1  6  0  0  0
 19 20  1  0  0  0  0
  4 41  1  6  0  0  0
  1  6  1  0  0  0  0
  3 42  1  6  0  0  0
  2  3  1  0  0  0  0
  9 43  1  6  0  0  0
  3  4  1  0  0  0  0
 10 44  1  6  0  0  0
  4  5  1  0  0  0  0
 20 45  1  6  0  0  0
 19 23  1  0  0  0  0
 23 46  1  6  0  0  0
 20 21  1  0  0  0  0
 28 47  1  6  0  0  0
 21 22  1  0  0  0  0
 30 48  1  6  0  0  0
 22 24  1  0  0  0  0
 12 49  1  1  0  0  0
 23 24  1  0  0  0  0
 16 50  1  1  0  0  0
  5  6  1  0  0  0  0
 19 51  1  1  0  0  0
  8 13  1  0  0  0  0
 24 52  1  1  0  0  0
  9 10  1  0  0  0  0
 27 53  1  1  0  0  0
 10 11  1  0  0  0  0
 32 54  1  1  0  0  0
 53 54  1  0  0  0  0
 23 26  1  0  0  0  0
 31 55  1  1  0  0  0
 24 28  1  0  0  0  0
 35 56  1  0  0  0  0
 27 25  1  0  0  0  0
 35 57  1  0  0  0  0
 25 26  2  0  0  0  0
 38 58  1  0  0  0  0
 27 28  1  0  0  0  0
 16 59  1  0  0  0  0
 11 12  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (407)
3828

>  <Formula> (407)
C42H68O13

>  <MolWeight> (407)
780.98152

>  <Cat> (407)
S5454

>  <Name> (407)
Saikosaponin D

>  <Synonyms> (407)
N/A

>  <Target> (407)
ATPase

>  <Form> (407)
free base

>  <CAS> (407)
20874-52-6

>  <URL> (407)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/08042311042D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    4.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1572    4.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7210    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3787    5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2093    6.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  2  0  0  0  0
  8 10  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (408)
3838

>  <Formula> (408)
C20H16O5

>  <MolWeight> (408)
336.33804

>  <Cat> (408)
S5464

>  <Name> (408)
Psoralidin

>  <Synonyms> (408)
N/A

>  <Target> (408)
Estrogen/progestogen Receptor

>  <Form> (408)
free base

>  <CAS> (408)
18642-23-4

>  <URL> (408)
http://selleckchem.com/products/psoralidin.html

$$$$
S5469 Bavachin.cdx
csChFnd80/08042311042D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4770    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    3.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6853    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4770    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8959    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905    5.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0950    6.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3126    5.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3180    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1058    3.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    1.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    4.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4770    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6381    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5213    6.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  6  0  0  0
  3  4  1  0  0  0  0
 12  4  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  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
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (409)
3842

>  <Formula> (409)
C20H20O4

>  <MolWeight> (409)
324.3704

>  <Cat> (409)
S5469

>  <Name> (409)
Bavachin

>  <Synonyms> (409)
Corylifolin

>  <Target> (409)
Estrogen/progestogen Receptor

>  <Form> (409)
free base

>  <CAS> (409)
19879-32-4

>  <URL> (409)
http://selleckchem.com/products/bavachin.html

$$$$
S5486 Fluorometholone.cdx
csChFnd80/08042311042D

 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
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   10.3836    7.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
  7  5  1  0  0  0  0
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  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> (410)
3848

>  <Formula> (410)
C22H29FO4

>  <MolWeight> (410)
376.4616632

>  <Cat> (410)
S5486

>  <Name> (410)
Fluorometholone

>  <Synonyms> (410)
Oxylone

>  <Target> (410)
Glucocorticoid Receptor

>  <Form> (410)
free base

>  <CAS> (410)
426-13-1

>  <URL> (410)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5527 Salmeterol.cdx
csChFnd80/08042311042D

 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
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    2.4249    0.7025    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
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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
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   25.4779    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    4.9145    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
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  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
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 10 13  1  0  0  0  0
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 20 21  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
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 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> (411)
3862

>  <Formula> (411)
C25H37NO4

>  <MolWeight> (411)
415.56558

>  <Cat> (411)
S5527

>  <Name> (411)
Salmeterol

>  <Synonyms> (411)
Astmerole, GR-33343X, SN408D

>  <Target> (411)
Adrenergic Receptor

>  <Form> (411)
free base

>  <CAS> (411)
89365-50-4

>  <URL> (411)
http://selleckchem.com/products/salmeterol.html

$$$$
S5529 Galangin.cdx
csChFnd80/08042311042D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6432    4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    6.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5117    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
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  4 10  1  0  0  0  0
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 11 14  1  0  0  0  0
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 14 16  2  0  0  0  0
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 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (412)
3864

>  <Formula> (412)
C15H10O5

>  <MolWeight> (412)
270.2369

>  <Cat> (412)
S5529

>  <Name> (412)
Galangin

>  <Synonyms> (412)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (412)
P450 (e.g. CYP17)

>  <Form> (412)
free base

>  <CAS> (412)
548-83-4

>  <URL> (412)
http://selleckchem.com/products/galangin.html

$$$$
S5588 Creatine.cdx
csChFnd80/08042311042D

  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> (413)
3898

>  <Formula> (413)
C4H9N3O2

>  <MolWeight> (413)
131.13316

>  <Cat> (413)
S5588

>  <Name> (413)
Creatine

>  <Synonyms> (413)
Methylguanidoacetic acid

>  <Target> (413)
IFN,JAK

>  <Form> (413)
free base

>  <CAS> (413)
57-00-1

>  <URL> (413)
http://selleckchem.com/products/creatine.html

$$$$
S5267 Nylidrin Hydrochloride.cdx
csChFnd80/08042311042D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.2746    3.0480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.3480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7504    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  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
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
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 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (414)
3932

>  <Formula> (414)
C19H26ClNO2

>  <MolWeight> (414)
335.86824

>  <Cat> (414)
S5267

>  <Name> (414)
Nylidrin Hydrochloride

>  <Synonyms> (414)
Buphenine HCl

>  <Target> (414)
Adrenergic Receptor

>  <Form> (414)
hydrochloride

>  <CAS> (414)
849-55-8

>  <URL> (414)
https://www.selleckchem.com/products/nylidrin-hydrochloride.html

$$$$
S5360 Diflorasone.cdx
csChFnd80/08042311042D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.1213    3.5071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6929    3.5388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8527    2.8319    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.9162    1.3775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6929    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    4.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    4.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    6.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 24  1  1  0  0  0
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 21 25  1  0  0  0  0
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 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (415)
3940

>  <Formula> (415)
C22H28F2O5

>  <MolWeight> (415)
410.4515264

>  <Cat> (415)
S5360

>  <Name> (415)
Diflorasone

>  <Synonyms> (415)
N/A

>  <Target> (415)
Immunology & Inflammation related

>  <Form> (415)
free base

>  <CAS> (415)
2557-49-5

>  <URL> (415)
https://www.selleckchem.com/products/diflorasone.html

$$$$
S5393 Cyclofenil.cdx
csChFnd80/08042311042D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.3129    4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5115    4.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1145    0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    6.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    7.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1826    7.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    6.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4102    6.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    4.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5913    7.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4102    5.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  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
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
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 15 19  1  0  0  0  0
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 17 20  1  0  0  0  0
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M  END
>  <Mol_ID> (416)
3946

>  <Formula> (416)
C23H24O4

>  <MolWeight> (416)
364.43426

>  <Cat> (416)
S5393

>  <Name> (416)
Cyclofenil

>  <Synonyms> (416)
F-6066; H-3452

>  <Target> (416)
Estrogen/progestogen Receptor

>  <Form> (416)
free base

>  <CAS> (416)
2624-43-3

>  <URL> (416)
https://www.selleckchem.com/products/cyclofenil.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/08042311042D

 60 67  0  0  0  0  0  0  0  0999 V2000
   10.9171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    2.7833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4484    2.0764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2327    2.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2269    4.1853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4470    4.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6735    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9800    6.7744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.3380    8.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1844    8.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0004    8.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5031    4.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3237    4.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2911    5.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 14  1  0  0  0  0
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 16 49  1  1  0  0  0
  5  6  1  0  0  0  0
 17 50  1  1  0  0  0
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 40 51  1  0  0  0  0
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 25 26  1  0  0  0  0
 33 54  1  6  0  0  0
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 27 29  1  0  0  0  0
 19 56  1  6  0  0  0
 28 29  1  0  0  0  0
 14 57  1  6  0  0  0
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 28 58  1  6  0  0  0
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 22 59  1  1  0  0  0
  3  8  1  6  0  0  0
  9 60  1  0  0  0  0
M  END
>  <Mol_ID> (417)
3955

>  <Formula> (417)
C42H68O13

>  <MolWeight> (417)
780.98152

>  <Cat> (417)
S5466

>  <Name> (417)
Saikosaponin A

>  <Synonyms> (417)
N/A

>  <Target> (417)
Immunology & Inflammation related

>  <Form> (417)
free base

>  <CAS> (417)
20736-09-8

>  <URL> (417)
https://www.selleckchem.com/products/saikosaponin-a.html

$$$$
S5494 Salbutamol.cdx
csChFnd80/08042311042D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.8477    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.7970    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8439    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    4.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9107    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3982    3.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9982    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
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M  END
>  <Mol_ID> (418)
3965

>  <Formula> (418)
C13H21NO3

>  <MolWeight> (418)
239.31074

>  <Cat> (418)
S5494

>  <Name> (418)
Salbutamol

>  <Synonyms> (418)
Albuterol

>  <Target> (418)
Adrenergic Receptor

>  <Form> (418)
free base

>  <CAS> (418)
18559-94-9

>  <URL> (418)
https://www.selleckchem.com/products/salbutamol.html

$$$$
S5501 Hydrocortisone acetate.cdx
csChFnd80/08042311042D

 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
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    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
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   10.0450    4.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  5  1  0  0  0  0
  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
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  8  9  1  0  0  0  0
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  9 22  1  6  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 12 16  1  1  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
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 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
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 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> (419)
3967

>  <Formula> (419)
C23H32O6

>  <MolWeight> (419)
404.49658

>  <Cat> (419)
S5501

>  <Name> (419)
Hydrocortisone acetate

>  <Synonyms> (419)
Cortisol 21-acetate

>  <Target> (419)
Immunology & Inflammation related

>  <Form> (419)
free base

>  <CAS> (419)
50-03-3

>  <URL> (419)
https://www.selleckchem.com/products/hydrocortisone-acetate.html

$$$$
S5537 Tizanidine.cdx
csChFnd80/08042311042D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.5609    2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    2.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    4.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    1.4030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    2.8356    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    6.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    4.4119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  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
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (420)
3968

>  <Formula> (420)
C9H8ClN5S

>  <MolWeight> (420)
253.71132

>  <Cat> (420)
S5537

>  <Name> (420)
Tizanidine

>  <Synonyms> (420)
N/A

>  <Target> (420)
Adrenergic Receptor

>  <CAS> (420)
51322-75-9

>  <URL> (420)
http://selleckchem.com/products/tizanidine.html

$$$$
S5540 Landiolol hydrochloride.cdx
csChFnd80/08042311042D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.2156    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    2.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6397    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156    0.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035    2.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8518    2.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8518    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0467    4.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2473    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2473    2.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0348    2.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4654    4.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6745    4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8881    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0994    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3119    4.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5238    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7360    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1601    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1601    6.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8047    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5885    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8047    2.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8881    6.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    2.7358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4324    4.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588    4.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    3.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963    2.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1270    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  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  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
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 20 24  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
 14 28  1  1  0  0  0
  9 12  1  0  0  0  0
  3  6  1  0  0  0  0
  5 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (421)
3969

>  <Formula> (421)
C25H40ClN3O8

>  <MolWeight> (421)
546.0534

>  <Cat> (421)
S5540

>  <Name> (421)
Landiolol hydrochloride

>  <Synonyms> (421)
ONO-1101 hydrochloride

>  <Target> (421)
Adrenergic Receptor

>  <Form> (421)
hydrochloride

>  <CAS> (421)
144481-98-1

>  <URL> (421)
https://www.selleckchem.com/products/landiolol-hydrochloride.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/08042311042D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6481    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    4.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    3.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    5.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (422)
3985

>  <Formula> (422)
C9H10O5

>  <MolWeight> (422)
198.1727

>  <Cat> (422)
S5550

>  <Name> (422)
Ethyl gallate

>  <Synonyms> (422)
Phyllemblin, gallic acid ethyl ester

>  <Target> (422)
Bcl-2,Caspase

>  <CAS> (422)
831-61-8

>  <URL> (422)
https://www.selleckchem.com/products/ethyl-gallate.html

$$$$
S9362 1-Naphthaleneacetic acid.cdx
csChFnd80/08042311042D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (423)
4015

>  <Formula> (423)
C12H10O2

>  <MolWeight> (423)
186.2066

>  <Cat> (423)
S9362

>  <Name> (423)
1-Naphthaleneacetic acid

>  <Synonyms> (423)
¦Á-Naphthaleneacetic acid

>  <Target> (423)
Others

>  <Form> (423)
free base

>  <CAS> (423)
86-87-3

>  <URL> (423)
https://www.selleckchem.com/products/1-naphthaleneacetic-acid.html

$$$$
S9378 4',5-Dihydroxyflavone.cdx
csChFnd80/08042311042D

 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
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    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
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (424)
4023

>  <Formula> (424)
C15H10O4

>  <MolWeight> (424)
254.2375

>  <Cat> (424)
S9378

>  <Name> (424)
4',5-Dihydroxyflavone

>  <Target> (424)
Carbohydrate Metabolism,Lipoxygenase

>  <Form> (424)
free base

>  <CAS> (424)
6665-67-4

>  <URL> (424)
https://www.selleckchem.com/products/4-5-ihydroxyflavone.html

$$$$
S9385 Ligustilide.cdx
csChFnd80/08042311042D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4307    3.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4118    6.8491    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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 12 13  1  0  0  0  0
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M  END
>  <Mol_ID> (425)
4025

>  <Formula> (425)
C12H14O2

>  <MolWeight> (425)
190.23836

>  <Cat> (425)
S9385

>  <Name> (425)
Ligustilide

>  <Target> (425)
Others

>  <CAS> (425)
4431-01-0

>  <URL> (425)
https://www.selleckchem.com/products/ligustilide.html

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/08042311042D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.2697    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9020    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9020    6.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6669    8.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1225    6.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 16  2  0  0  0  0
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M  END
>  <Mol_ID> (426)
4061

>  <Formula> (426)
C22H24NO4+

>  <MolWeight> (426)
366.43026

>  <Cat> (426)
S9431

>  <Name> (426)
Dehydrocorydalin

>  <Target> (426)
Immunology & Inflammation related

>  <Form> (426)
free base

>  <CAS> (426)
30045-16-0

>  <URL> (426)
https://www.selleckchem.com/products/dehydrocorydalin.html

$$$$

csChFnd80/08042311042D

 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
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M  END
>  <Mol_ID> (427)
4084

>  <Formula> (427)
C10H12N2O3

>  <MolWeight> (427)
208.21388

>  <Cat> (427)
S5839

>  <Name> (427)
L-Kynurenine

>  <Synonyms> (427)
(S)-Kynurenine

>  <Target> (427)
AhR

>  <Form> (427)
Free Base

>  <CAS> (427)
2922-83-0

>  <URL> (427)
http://www.selleckchem.com/products/l-kynurenine.html

$$$$

csChFnd80/08042311042D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.9348    2.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7246    2.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9348    4.2167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2621    2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2621    4.6491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.0708    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (428)
4102

>  <Formula> (428)
C24H32O4

>  <MolWeight> (428)
384.50848

>  <Cat> (428)
S5872

>  <Name> (428)
Estradiol dipropionate

>  <Synonyms> (428)
17-Beta-Estradiol-3,17-Dipropionate

>  <Target> (428)
Estrogen/progestogen Receptor

>  <Form> (428)
Free Base

>  <CAS> (428)
113-38-2

>  <URL> (428)
https://www.selleckchem.com/products/estradiol-dipropionate.html

$$$$

csChFnd80/08042311042D

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 20 22  1  0  0  0  0
 18 19  1  0  0  0  0
 15 18  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (429)
4114

>  <Formula> (429)
C19H25N7O2

>  <MolWeight> (429)
383.4475

>  <Cat> (429)
S5909

>  <Name> (429)
Anagliptin

>  <Synonyms> (429)
N/A

>  <Target> (429)
DPP

>  <Form> (429)
Free Base

>  <CAS> (429)
739366-20-2

>  <URL> (429)
http://www.selleckchem.com/products/anagliptin.html

$$$$

csChFnd80/08042311042D

 18 20  0  0  0  0  0  0  0  0999 V2000
    9.8185    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 18  2  0  0  0  0
 10 11  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (430)
4118

>  <Formula> (430)
C15H12N2O

>  <MolWeight> (430)
236.26858

>  <Cat> (430)
S5915

>  <Name> (430)
OAC2

>  <Synonyms> (430)
N/A

>  <Target> (430)
OCT

>  <Form> (430)
Free Base

>  <CAS> (430)
6019-39-2

>  <URL> (430)
http://www.selleckchem.com/products/oac2.html

$$$$

csChFnd80/08042311042D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0311    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    2.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    0.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1321    2.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3396    2.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    2.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7675    0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7657    2.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9787    2.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3396    4.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    4.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030    5.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0219    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
  5  7  1  0  0  0  0
  5  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  2  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
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <Mol_ID> (431)
4124

>  <Formula> (431)
C20H34ClN3O4

>  <MolWeight> (431)
415.95466

>  <Cat> (431)
S5923

>  <Name> (431)
Celiprolol hydrochloride

>  <Synonyms> (431)
N/A

>  <Target> (431)
Adrenergic Receptor

>  <Form> (431)
hydrochloride

>  <CAS> (431)
57470-78-7

>  <URL> (431)
http://www.selleckchem.com/products/celiprolol-hydrochloride.html

$$$$

csChFnd80/08042311042D

 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
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    7.7000    4.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876    4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (432)
4126

>  <Formula> (432)
C21H27ClN2O5

>  <MolWeight> (432)
422.90248

>  <Cat> (432)
S5925

>  <Name> (432)
Olodaterol hydrochloride

>  <Synonyms> (432)
BI-1744 HCl

>  <Target> (432)
Adrenergic Receptor

>  <Form> (432)
hydrochloride

>  <CAS> (432)
869477-96-3

>  <URL> (432)
http://www.selleckchem.com/products/olodaterol-hydrochloride.html

$$$$

csChFnd80/08042311042D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
  3 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (433)
4130

>  <Formula> (433)
C13H22O4

>  <MolWeight> (433)
242.31138

>  <Cat> (433)
S5929

>  <Name> (433)
4-Octyl Itaconate

>  <Synonyms> (433)
N/A

>  <Target> (433)
Nrf2

>  <Form> (433)
Free Base

>  <CAS> (433)
3133-16-2

>  <URL> (433)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/08042311042D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 F   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
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    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
   10.7399    4.4368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1705    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    5.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 S   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
   10.2119    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5019    6.1484    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1093    4.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 15  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
 19 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 16 25  1  1  0  0  0
  7 26  3  0  0  0  0
M  END
>  <Mol_ID> (434)
4141

>  <Formula> (434)
C17H12F3NO4S

>  <MolWeight> (434)
383.3416896

>  <Cat> (434)
S8352

>  <Name> (434)
PT2385

>  <Synonyms> (434)
N/A

>  <Target> (434)
HIF

>  <Form> (434)
Free Base

>  <CAS> (434)
1672665-49-4

>  <URL> (434)
http://www.selleckchem.com/products/pt2385.html

$$$$

csChFnd80/08042311042D

 43 45  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (435)
4151

>  <Formula> (435)
C34H34Cl2F3NO3

>  <MolWeight> (435)
632.5398696

>  <Cat> (435)
S8689

>  <Name> (435)
Abequolixron (RGX-104)

>  <Synonyms> (435)
N/A

>  <Target> (435)
Liver X Receptor

>  <Form> (435)
Free Base

>  <CAS> (435)
610318-03-1

>  <URL> (435)
http://www.selleckchem.com/products/rgx-104.html

$$$$

csChFnd80/08042311042D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (436)
4152

>  <Formula> (436)
C14H11ClN4S2

>  <MolWeight> (436)
334.84694

>  <Cat> (436)
S8700

>  <Name> (436)
TP0427736 HCl

>  <Synonyms> (436)
N/A

>  <Target> (436)
TGF-beta/Smad

>  <Form> (436)
hydrochloride

>  <CAS> (436)
864374-00-5

>  <URL> (436)
http://www.selleckchem.com/products/tp0427736-hcl.html

$$$$

csChFnd80/08042311042D

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M  END
>  <Mol_ID> (437)
4167

>  <Formula> (437)
C23H24ClF2NO3

>  <MolWeight> (437)
435.8913664

>  <Cat> (437)
S8756

>  <Name> (437)
XRK3F2

>  <Synonyms> (437)
N/A

>  <Target> (437)
Others,RUNX

>  <Form> (437)
Free Base

>  <CAS> (437)
2375193-43-2

>  <URL> (437)
http://www.selleckchem.com/products/xrk3f2.html

$$$$

csChFnd80/08042311042D

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M  END
>  <Mol_ID> (438)
4173

>  <Formula> (438)
C19H15ClN2O4S2

>  <MolWeight> (438)
434.9164

>  <Cat> (438)
S8770

>  <Name> (438)
Lanifibranor (IVA-337)

>  <Synonyms> (438)
N/A

>  <Target> (438)
PPAR

>  <Form> (438)
Free Base

>  <CAS> (438)
927961-18-0

>  <URL> (438)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

$$$$

csChFnd80/08042311042D

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  1  2  2  0  0  0  0
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  2  8  1  0  0  0  0
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 17 11  1  0  0  0  0
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 19 20  1  0  0  0  0
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 23  8  1  0  0  0  0
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 26  8  1  0  0  0  0
 25 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (439)
4174

>  <Formula> (439)
C23H32N2O2

>  <MolWeight> (439)
368.51238

>  <Cat> (439)
S8771

>  <Name> (439)
IDF-11774

>  <Synonyms> (439)
N/A

>  <Target> (439)
HIF

>  <Form> (439)
Free Base

>  <CAS> (439)
1429054-28-3

>  <URL> (439)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (440)
4180

>  <Formula> (440)
C29H39NO9

>  <MolWeight> (440)
545.62126

>  <Cat> (440)
S9015

>  <Name> (440)
Homoharringtonine (CGX-635)

>  <Synonyms> (440)
Omacetaxine mepesuccinate, HHT, Myelostat, NSC 141633

>  <Target> (440)
STAT

>  <CAS> (440)
26833-87-4

>  <URL> (440)
https://www.selleckchem.com/products/homoharringtonine.html

$$$$

csChFnd80/08042311042D

 25 26  0  0  0  0  0  0  0  0999 V2000
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 16  8  1  0  0  0  0
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 16 21  1  1  0  0  0
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M  END
>  <Mol_ID> (441)
4187

>  <Formula> (441)
C22H36O3

>  <MolWeight> (441)
348.51944

>  <Cat> (441)
S9033

>  <Name> (441)
Incensole acetate

>  <Synonyms> (441)
FI145245

>  <Target> (441)
Immunology & Inflammation related

>  <Form> (441)
free base

>  <CAS> (441)
34701-53-6

>  <URL> (441)
https://www.selleckchem.com/products/incensole-acetate.html

$$$$
S9050 Boldine.cdx
csChFnd80/08042311042D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (442)
4194

>  <Formula> (442)
C19H21NO4

>  <MolWeight> (442)
327.37434

>  <Cat> (442)
S9050

>  <Name> (442)
Boldine

>  <Synonyms> (442)
1, 10-Dimethoxy-2, 9-dihydroxyaporphine; ex Peumus boldus

>  <Target> (442)
Adrenergic Receptor

>  <Form> (442)
free base

>  <CAS> (442)
476-70-0

>  <URL> (442)
https://www.selleckchem.com/products/boldine.html

$$$$
S9061 Hydroxy safflor yellow A.cdx
csChFnd80/08042311042D

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   12.1246    5.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  2  0  0  0  0
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M  END
>  <Mol_ID> (443)
4205

>  <Formula> (443)
C27H32O16

>  <MolWeight> (443)
612.53338

>  <Cat> (443)
S9061

>  <Name> (443)
Hydroxy safflor yellow A

>  <Synonyms> (443)
2, 4-Di-b-D-glucopyranosyl-3, 4, 5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-2-propen-1-yl)-2, 5-cyclohexadien-1-one; Safflomin A

>  <Target> (443)
Immunology & Inflammation related

>  <Form> (443)
free base

>  <CAS> (443)
78281-02-4

>  <URL> (443)
https://www.selleckchem.com/products/hydroxy-safflor-yellow-a.html

$$$$
S9085 Corynoline.cdx
csChFnd80/08042311042D

 28 33  0  0  0  0  0  0  0  0999 V2000
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   10.6523    2.8169    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
  1  2  2  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
 20  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  6  0  0  0
  8 12  1  0  0  0  0
  8 25  1  6  0  0  0
 11  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 27  1  1  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
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 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 19 15  1  0  0  0  0
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M  END
>  <Mol_ID> (444)
4228

>  <Formula> (444)
C21H21NO5

>  <MolWeight> (444)
367.39514

>  <Cat> (444)
S9085

>  <Name> (444)
Corynoline

>  <Target> (444)
Immunology & Inflammation related

>  <Form> (444)
free base

>  <CAS> (444)
18797-79-0

>  <URL> (444)
https://www.selleckchem.com/products/corynoline.html

$$$$
S9092 Norisoboldine.cdx
csChFnd80/08042311042D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.8494    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  2  2  0  0  0  0
  5  3  1  0  0  0  0
  7  3  2  0  0  0  0
 10  4  1  0  0  0  0
 12  4  1  0  0  0  0
 14  5  1  0  0  0  0
  5 24  1  6  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 16  6  1  0  0  0  0
 21  7  1  0  0  0  0
 11  7  1  0  0  0  0
 13  8  2  0  0  0  0
 11  9  2  0  0  0  0
 17  9  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 20 13  1  0  0  0  0
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 18 21  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (445)
4235

>  <Formula> (445)
C18H19NO4

>  <MolWeight> (445)
313.34776

>  <Cat> (445)
S9092

>  <Name> (445)
Norisoboldine

>  <Synonyms> (445)
Laurelliptine

>  <Target> (445)
AhR

>  <Form> (445)
free base

>  <CAS> (445)
23599-69-1

>  <URL> (445)
https://www.selleckchem.com/products/norisoboldine.html

$$$$
S9106 Eleutheroside E.cdx
csChFnd80/08042311042D

 54 59  0  0  0  0  0  0  0  0999 V2000
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 26 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
 34 29  1  1  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  1  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  6  0  0  0
 36 42  1  6  0  0  0
 36 40  1  0  0  0  0
 38 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  6  0  0  0
 40 46  1  1  0  0  0
 41 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  1  0  0  0
 44 50  1  1  0  0  0
 44 48  1  0  0  0  0
 48 51  1  6  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Mol_ID> (446)
4246

>  <Formula> (446)
C34H46O18

>  <MolWeight> (446)
742.71824

>  <Cat> (446)
S9106

>  <Name> (446)
Eleutheroside E

>  <Target> (446)
Immunology & Inflammation related,NF-¦ÊB

>  <Form> (446)
free base

>  <CAS> (446)
39432-56-9

>  <URL> (446)
https://www.selleckchem.com/products/eleutheroside-e.html

$$$$
S9111 Isorhamnetin.cdx
csChFnd80/08042311042D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6120    6.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    6.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    6.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    4.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    8.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    6.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    8.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534    4.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407    6.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5115    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6988    4.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155    2.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9362    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (447)
4251

>  <Formula> (447)
C16H12O7

>  <MolWeight> (447)
316.26228

>  <Cat> (447)
S9111

>  <Name> (447)
Isorhamnetin

>  <Synonyms> (447)
3-methylquercetin, 3'-Methoxyquercetin, Isorhamnetol

>  <Target> (447)
Tyrosinase

>  <Form> (447)
free base

>  <CAS> (447)
480-19-3

>  <URL> (447)
https://www.selleckchem.com/products/isorhamnetin.html

$$$$
S9121 Irigenin.cdx
csChFnd80/08042311042D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.2744    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 17 22  1  0  0  0  0
 16 24  1  0  0  0  0
  2 14  1  0  0  0  0
  9 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (448)
4259

>  <Formula> (448)
C18H16O8

>  <MolWeight> (448)
360.31484

>  <Cat> (448)
S9121

>  <Name> (448)
Irigenin

>  <Target> (448)
Others

>  <Form> (448)
free base

>  <CAS> (448)
548-76-5

>  <URL> (448)
https://www.selleckchem.com/products/irigenin.html

$$$$
S9123 Eriodictyol.cdx
csChFnd80/08042311042D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (449)
4261

>  <Formula> (449)
C15H12O6

>  <MolWeight> (449)
288.25218

>  <Cat> (449)
S9123

>  <Name> (449)
Eriodictyol

>  <Target> (449)
Immunology & Inflammation related

>  <Form> (449)
free base

>  <CAS> (449)
552-58-9

>  <URL> (449)
https://www.selleckchem.com/products/eriodictyol.html

$$$$
S9127 Carnosol.cdx
csChFnd80/08042311042D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4021    3.6845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5901    4.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    2.2887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6433    2.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    4.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    3.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    5.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279    1.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0029    3.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    3.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    2.3309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9611    4.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654    6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    6.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 13 10  1  1  0  0  0
 12 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (450)
4264

>  <Formula> (450)
C20H26O4

>  <MolWeight> (450)
330.41804

>  <Cat> (450)
S9127

>  <Name> (450)
Carnosol

>  <Target> (450)
Immunology & Inflammation related

>  <Form> (450)
free base

>  <CAS> (450)
5957-80-2

>  <URL> (450)
https://www.selleckchem.com/products/carnosol.html

$$$$
S9141 Berbamine.cdx
csChFnd80/08042311042D

 45 51  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    5.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654    6.2263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7398    7.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530    8.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    8.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    7.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    9.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   10.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    9.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   12.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   11.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    4.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8116    3.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855    3.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028    3.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9441    3.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9436    5.3435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3255    5.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5784    7.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5820    8.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2121    7.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4561    7.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4681    6.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3154    4.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    6.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7893    9.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0017   10.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347   11.3220    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
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  1  6  1  0  0  0  0
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 30 29  1  1  0  0  0
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 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 35 39  2  0  0  0  0
 31 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41  7  1  0  0  0  0
  8 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (451)
4276

>  <Formula> (451)
C37H40N2O6

>  <MolWeight> (451)
608.7233

>  <Cat> (451)
S9141

>  <Name> (451)
Berbamine

>  <Synonyms> (451)
BA, BBM

>  <Target> (451)
Apoptosis related,Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (451)
free base

>  <CAS> (451)
478-61-5

>  <URL> (451)
https://www.selleckchem.com/products/berbamine.html

$$$$
S9170 Engeletin.cdx
csChFnd80/08042311042D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    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
    4.8497    8.4000    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  2  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 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
    7.2746    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
    9.6995    9.8000    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
    8.4870    7.7000    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
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    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
    7.2746    1.4000    0.0000 C   0  0  2  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
    6.0622    3.5000    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
    9.6995    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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 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
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  2  0  0  0  0
  2 31  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  6  0  0  0
  8  9  1  0  0  0  0
  9 19  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  6  0  0  0
 22 23  1  0  0  0  0
 22 27  1  6  0  0  0
 23 24  1  0  0  0  0
 23 28  1  1  0  0  0
 24 25  1  0  0  0  0
 24 29  1  6  0  0  0
M  END
>  <Mol_ID> (452)
4296

>  <Formula> (452)
C21H22O10

>  <MolWeight> (452)
434.39338

>  <Cat> (452)
S9170

>  <Name> (452)
Engeletin

>  <Synonyms> (452)
Dihydrokaempferol 3-rhamnoside

>  <Target> (452)
NF-¦ÊB

>  <Form> (452)
free base

>  <CAS> (452)
572-31-6

>  <URL> (452)
https://www.selleckchem.com/products/engeletin.html

$$$$
S9184 Forsythoside B.cdx
csChFnd80/08042311042D

 53 57  0  0  0  0  0  0  0  0999 V2000
    9.6983    7.7016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6983    6.3013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9107    5.6012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1229    6.3013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1229    7.7016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9107    8.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    8.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5476    7.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7597    8.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9721    7.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9721    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    7.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    8.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6155    8.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    8.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6983    3.5007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4860    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    3.5007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2738    2.1004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4860    1.4003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6983    2.1004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2738    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    7.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9107    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6983   10.5022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9754    9.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155   10.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153   12.1814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8474   11.8962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5702   12.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153   13.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7825   11.8442    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
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 10  9  1  0  0  0  0
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  5  7  1  1  0  0  0
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  1 19  1  1  0  0  0
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 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
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 31 34  2  0  0  0  0
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 36 37  1  0  0  0  0
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 38 31  1  0  0  0  0
 36 39  1  0  0  0  0
 35 40  1  0  0  0  0
 22 18  1  1  0  0  0
 27 42  1  6  0  0  0
 25 43  1  1  0  0  0
 26 41  1  6  0  0  0
 24 44  1  6  0  0  0
 45 32  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 45  1  0  0  0  0
 48 50  1  1  0  0  0
 48 51  1  6  0  0  0
 49 52  1  6  0  0  0
 50 53  1  0  0  0  0
M  END
>  <Mol_ID> (453)
4308

>  <Formula> (453)
C34H44O19

>  <MolWeight> (453)
756.70176

>  <Cat> (453)
S9184

>  <Name> (453)
Forsythoside B

>  <Target> (453)
Immunology & Inflammation related,Interleukins,I¦ÊB/IKK,NF-¦ÊB,TNF-alpha

>  <Form> (453)
free base

>  <CAS> (453)
81525-13-5

>  <URL> (453)
https://www.selleckchem.com/products/forsythoside-b.html

$$$$
S9257 Acetylshikonin.cdx
csChFnd80/08042311042D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4334    3.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    5.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    5.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0000    0.0000 O   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
    1.2168    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    4.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2891    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2899    7.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 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
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (454)
4362

>  <Formula> (454)
C18H18O6

>  <MolWeight> (454)
330.33192

>  <Cat> (454)
S9257

>  <Name> (454)
Acetylshikonin

>  <Target> (454)
P450 (e.g. CYP17)

>  <Form> (454)
free base

>  <CAS> (454)
24502-78-1

>  <URL> (454)
https://www.selleckchem.com/products/acetylshikonin.html

$$$$
S9276 Alisol B.cdx
csChFnd80/08042311042D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.3050    5.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3050    4.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8584    7.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6861    6.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9637    6.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    4.0383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6126    5.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0725    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    5.4363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6526    1.9190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3484    6.5184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0725    1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8824    5.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1559    8.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3316    6.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  8  1  2  0  0  0  0
 10  1  1  0  0  0  0
  2  3  1  0  0  0  0
 15  2  1  0  0  0  0
  2 24  1  6  0  0  0
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 14  3  1  0  0  0  0
  3 27  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  5  1  0  0  0  0
 28  6  1  0  0  0  0
  7 11  1  0  0  0  0
  9  7  1  0  0  0  0
  7 33  1  1  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
 12  9  1  0  0  0  0
 18  9  1  0  0  0  0
  9 30  1  1  0  0  0
 11 10  1  0  0  0  0
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 20 12  1  0  0  0  0
 12 32  1  6  0  0  0
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 13 19  1  0  0  0  0
 13 29  1  1  0  0  0
 16 14  1  0  0  0  0
 21 15  1  0  0  0  0
 19 17  1  0  0  0  0
 17 31  1  6  0  0  0
 25 18  1  0  0  0  0
 22 20  1  0  0  0  0
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 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
  5 36  1  6  0  0  0
  6 37  1  0  0  0  0
M  END
>  <Mol_ID> (455)
4374

>  <Formula> (455)
C30H48O4

>  <MolWeight> (455)
472.69972

>  <Cat> (455)
S9276

>  <Name> (455)
Alisol B

>  <Target> (455)
Bcl-2,Caspase

>  <Form> (455)
free base

>  <CAS> (455)
18649-93-9

>  <URL> (455)
https://www.selleckchem.com/products/alisol-b.html

$$$$
S9285 Fargesin.cdx
csChFnd80/08042311042D

 29 33  0  0  0  0  0  0  0  0999 V2000
    7.9942    2.2065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0753    3.2089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3187    2.7872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7910    2.6466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9347    1.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1563    4.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806    3.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5292    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898    0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875    4.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    3.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383    2.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9568    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9568    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7364    0.0000    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
  3  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 28  1  6  0  0  0
  4  2  1  0  0  0  0
 10  2  1  0  0  0  0
  2 29  1  6  0  0  0
  6  3  1  0  0  0  0
  3  8  1  1  0  0  0
  4  7  1  6  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 12  7  2  0  0  0  0
 20  7  1  0  0  0  0
 13  8  1  0  0  0  0
 21  8  2  0  0  0  0
 11 12  1  0  0  0  0
 16 11  1  0  0  0  0
 11 15  2  0  0  0  0
 14 13  2  0  0  0  0
 24 14  1  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 23  2  0  0  0  0
 25 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
M  END
>  <Mol_ID> (456)
4382

>  <Formula> (456)
C21H22O6

>  <MolWeight> (456)
370.39578

>  <Cat> (456)
S9285

>  <Name> (456)
Fargesin

>  <Target> (456)
Adrenergic Receptor

>  <Form> (456)
free base

>  <CAS> (456)
31008-19-2

>  <URL> (456)
https://www.selleckchem.com/products/fargesin.html

$$$$
S9288 Casticin.cdx
csChFnd80/08042311042D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
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 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (457)
4385

>  <Formula> (457)
C19H18O8

>  <MolWeight> (457)
374.34142

>  <Cat> (457)
S9288

>  <Name> (457)
Casticin

>  <Synonyms> (457)
Vitexicarpin

>  <Target> (457)
Immunology & Inflammation related

>  <Form> (457)
free base

>  <CAS> (457)
479-91-4

>  <URL> (457)
https://www.selleckchem.com/products/casticin.html

$$$$
S9312 Cyanidin-3-O-glucoside chloride.cdx
csChFnd80/08042311042D

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    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  3  0  0  0  0  0  0  0  0  0
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  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 24  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
 22 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (458)
4402

>  <Formula> (458)
C21H21ClO11

>  <MolWeight> (458)
484.83784

>  <Cat> (458)
S9312

>  <Name> (458)
Cyanidin-3-O-glucoside chloride

>  <Synonyms> (458)
Kuromanin chloride, Chrysontemin chloride, Glucocyanidin chloride

>  <Target> (458)
Others

>  <Form> (458)
free base

>  <CAS> (458)
7084-24-4

>  <URL> (458)
https://www.selleckchem.com/products/cyanidin-3-o-glucoside-chloride.html

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/08042311042D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8437    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2041    1.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4219    2.8255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6327    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719    2.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    4.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    0.0000    0.0000 H   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
  8  1  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  2  0  0  0  0
  2  5  1  0  0  0  0
 14  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  4  1  0  0  0  0
  4 19  1  6  0  0  0
  6  7  1  0  0  0  0
 13  6  1  0  0  0  0
  6 15  1  6  0  0  0
  9  6  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  1  0  0  0
 12 10  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (459)
4404

>  <Formula> (459)
C15H20O2

>  <MolWeight> (459)
232.3181

>  <Cat> (459)
S9314

>  <Name> (459)
Atractylenolide II

>  <Synonyms> (459)
Asterolide, 2-Atractylenolide

>  <Target> (459)
Others

>  <Form> (459)
free base

>  <CAS> (459)
73069-14-4

>  <URL> (459)
https://www.selleckchem.com/products/atractylenolide-ii.html

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/08042311042D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8789    2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    4.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6534    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    4.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6683    4.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067    4.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    6.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    6.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    5.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6863    3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    7.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    7.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    7.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4992    6.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    8.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7117    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4992    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7117    8.4157    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  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 23  2  0  0  0  0
 16 22  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (460)
4405

>  <Formula> (460)
C21H22O7

>  <MolWeight> (460)
386.39518

>  <Cat> (460)
S9315

>  <Name> (460)
Praeruptorin A

>  <Target> (460)
Akt,Calcium Channel,p38 MAPK

>  <Form> (460)
free base

>  <CAS> (460)
73069-25-7

>  <URL> (460)
https://www.selleckchem.com/products/praeruptorin-a-1.html

$$$$
S5564 Xylazine.cdx
csChFnd80/08042311042D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.7000    0.0000 S   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    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
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   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
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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  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
  2  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
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (461)
4434

>  <Formula> (461)
C12H16N2S

>  <MolWeight> (461)
220.33384

>  <Cat> (461)
S5564

>  <Name> (461)
Xylazine

>  <Target> (461)
Adrenergic Receptor

>  <Form> (461)
free base

>  <CAS> (461)
7361-61-7

>  <URL> (461)
https://www.selleckchem.com/products/xylazine.html

$$$$
S5616 4-Methylcatechol.cdx
csChFnd80/08042311042D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (462)
4436

>  <Formula> (462)
C7H8O2

>  <MolWeight> (462)
124.13722

>  <Cat> (462)
S5616

>  <Name> (462)
4-Methylcatechol

>  <Synonyms> (462)
P-Methylcatechol, 3,4-Dihydroxytoluene, Homocatechol

>  <Target> (462)
Others

>  <Form> (462)
free base

>  <CAS> (462)
452-86-8

>  <URL> (462)
https://www.selleckchem.com/products/4-methylcatechol.html

$$$$
S5703 Carvedilol Phosphate.cdx
csChFnd80/08042311042D

 36 37  0  0  0  0  0  0  0  0999 V2000
   15.7617    3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8021    6.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2326    7.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8403    7.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0174    8.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5868    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9792    9.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8021    8.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.0182    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    7.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0055    1.4159    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
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  4 14  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  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
 23 28  2  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  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 33  1  0  0  0  0
A   36
?0.5H2O?
M  END
>  <Mol_ID> (463)
4450

>  <Formula> (463)
C24H29N2O8PR

>  <MolWeight> (463)
504.469421

>  <Cat> (463)
S5703

>  <Name> (463)
Carvedilol Phosphate

>  <Target> (463)
Adrenergic Receptor

>  <Form> (463)
Phosphate

>  <CAS> (463)
610309-89-2

>  <URL> (463)
https://www.selleckchem.com/products/carvedilol-phosphate.html

$$$$
S5288 Estropipate.cdx
csChFnd80/08042311042D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4869    2.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2807    3.3063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6990    3.3063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4869    1.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2807    4.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990    4.6822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0871    2.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2807    0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    1.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    3.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    5.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1718    5.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7233    6.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9234    3.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7356    6.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    1.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    1.2168    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1840    1.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    3.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    1.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5835    3.9791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5835    1.1790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8017    3.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8017    1.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  1  0  0  0
  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  8  1  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
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  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 18  2  0  0  0  0
 13 15  1  0  0  0  0
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 17 19  1  0  0  0  0
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 21 23  2  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (464)
4453

>  <Formula> (464)
C22H32N2O5S

>  <MolWeight> (464)
436.56488

>  <Cat> (464)
S5288

>  <Name> (464)
Estropipate

>  <Synonyms> (464)
Piperazine estrone sulfate, Estrone sulfate piperazine salt, Pipestrone

>  <Target> (464)
Estrogen/progestogen Receptor

>  <CAS> (464)
7280-37-7

>  <URL> (464)
https://www.selleckchem.com/products/estropipate.html

$$$$
S5398 Nefazodone hydrochloride.cdx
csChFnd80/08042311042D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2745    9.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    8.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   10.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    7.8171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905    7.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4923    9.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8362   11.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875    5.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8840    9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1034    8.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1507    6.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1950    4.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5867    4.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4145    3.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8506    2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8062    3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6783    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6340    2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0700    1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1144    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0684    3.8591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 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
 15 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  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
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (465)
4458

>  <Formula> (465)
C25H33Cl2N5O2

>  <MolWeight> (465)
506.46782

>  <Cat> (465)
S5398

>  <Name> (465)
Nefazodone hydrochloride

>  <Synonyms> (465)
BMY-13754-1

>  <Target> (465)
5-HT Receptor

>  <Form> (465)
free base

>  <CAS> (465)
82752-99-6

>  <URL> (465)
https://www.selleckchem.com/products/nefazodone-hydrochloride.html

$$$$
S5702 Fenipentol.cdx
csChFnd80/08042311042D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4316    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    2.7956    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4261    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598    2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    4.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    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
    6.0690    2.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4950    2.7857    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
  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
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (466)
4461

>  <Formula> (466)
C11H16O

>  <MolWeight> (466)
164.24414

>  <Cat> (466)
S5702

>  <Name> (466)
Fenipentol

>  <Synonyms> (466)
1-phenylpentan-1-ol, 1-Phenyl-1-pentanol, 1-Phenylpentanol

>  <Target> (466)
Others

>  <Form> (466)
free base

>  <CAS> (466)
583-03-9

>  <URL> (466)
https://www.selleckchem.com/products/fenipentol.html

$$$$
S5487 Cefoperazone sodium.cdx
csChFnd80/08042311042D

 46 49  0  0  0  0  0  0  0  0999 V2000
   18.1147    9.4375    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.8343    7.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1873    7.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1772    6.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8246    5.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4690    4.9548    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4792    5.9447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1249    6.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4800    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5469    9.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5570   10.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8992    9.3831    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.7800    8.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5322    7.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5221    6.0562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.9578    5.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1358    6.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7806    7.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3761    7.7255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8744    6.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8845    4.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    5.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    7.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    5.5999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4876    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4959    1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6470    5.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    9.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684    8.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    8.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7792    4.7322    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
  9 13  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
 16 20  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
  4 14  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  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  1  0  0  0  0
 25 26  1  1  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 38 42  2  0  0  0  0
 37 43  2  0  0  0  0
 44 45  1  0  0  0  0
 39 44  1  0  0  0  0
 34 36  1  0  0  0  0
 33 34  1  0  0  0  0
 25 33  1  0  0  0  0
 22 23  1  0  0  0  0
  8 22  1  6  0  0  0
  7 46  1  1  0  0  0
M  END
>  <Mol_ID> (467)
4467

>  <Formula> (467)
C25H26N9NaO8S2

>  <MolWeight> (467)
667.64921

>  <Cat> (467)
S5487

>  <Name> (467)
Cefoperazone sodium

>  <Synonyms> (467)
CP 52640-2

>  <Target> (467)
Antibiotics,Bacterial

>  <Form> (467)
free base

>  <CAS> (467)
62893-20-3

>  <URL> (467)
https://www.selleckchem.com/products/cefoperazone-sodium.html

$$$$
S5601 Balofloxacin Dihydrate.cdx
csChFnd80/08042311042D

 30 31  0  0  0  0  0  0  0  0999 V2000
   18.2647    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2647    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4771    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6894    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6894    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4772    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1143    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1143    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3267    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3267    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (468)
4473

>  <Formula> (468)
C20H28FN3O6

>  <MolWeight> (468)
425.4512232

>  <Cat> (468)
S5601

>  <Name> (468)
Balofloxacin Dihydrate

>  <Synonyms> (468)
Neuroquinoron

>  <Target> (468)
Antibiotics

>  <Form> (468)
free base

>  <CAS> (468)
151060-21-8

>  <URL> (468)
https://www.selleckchem.com/products/balofloxacin-dihydrate.html

$$$$
S9024 AKBA.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (469)
4498

>  <Formula> (469)
C32H48O5

>  <MolWeight> (469)
512.72052

>  <Cat> (469)
S9024

>  <Name> (469)
3-O-Acetyl-11-keto-¦Â-boswellic acid (AKBA)

>  <Synonyms> (469)
FA42758

>  <Target> (469)
Lipoxygenase

>  <CAS> (469)
67416-61-9

>  <URL> (469)
https://www.selleckchem.com/products/akba.html

$$$$
S9042 Wedelolactone.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (470)
4502

>  <Formula> (470)
C16H10O7

>  <MolWeight> (470)
314.2464

>  <Cat> (470)
S9042

>  <Name> (470)
Wedelolactone

>  <Synonyms> (470)
FW73945

>  <Target> (470)
Caspase,I¦ÊB/IKK

>  <Form> (470)
free base

>  <CAS> (470)
524-12-9

>  <URL> (470)
https://www.selleckchem.com/products/wedelolactone.html

$$$$
S9008 20-Deoxyingenol.cdx
csChFnd80/08042311042D

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M  END
>  <Mol_ID> (471)
4503

>  <Formula> (471)
C20H28O4

>  <MolWeight> (471)
332.43392

>  <Cat> (471)
S9008

>  <Name> (471)
20-Deoxyingenol

>  <Target> (471)
Others

>  <Form> (471)
free base

>  <CAS> (471)
54706-99-9

>  <URL> (471)
https://www.selleckchem.com/products/20-deoxyingenol.html

$$$$
S9022 20S-Ginsenoside Rg3.cdx
csChFnd80/08042311042D

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   16.2540    8.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6888   12.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0908   12.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  3  1  0  0  0  0
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 14  6  1  0  0  0  0
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 18 39  1  6  0  0  0
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 31 23  1  0  0  0  0
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 32 25  1  0  0  0  0
 30 26  1  0  0  0  0
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 31 44  1  1  0  0  0
 50 31  1  0  0  0  0
 31 53  1  6  0  0  0
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 54 33  1  0  0  0  0
 55 33  1  0  0  0  0
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 51 45  1  0  0  0  0
 52 46  1  0  0  0  0
 49 50  1  0  0  0  0
 23 59  1  6  0  0  0
M  END
>  <Mol_ID> (472)
4512

>  <Formula> (472)
C42H72O13

>  <MolWeight> (472)
785.01328

>  <Cat> (472)
S9022

>  <Name> (472)
20S-Ginsenoside Rg3

>  <Synonyms> (472)
3b-[2-O-b-D-Glucopyranosyl-b-D-glucopyranosyl)oxy]-dammar-24-ene-12b, 20 diol

>  <Target> (472)
Immunology & Inflammation related

>  <Form> (472)
free base

>  <CAS> (472)
14197-60-5

>  <URL> (472)
https://www.selleckchem.com/products/20s-ginsenoside-rg3.html

$$$$
S5663 Minaprine dihydrochloride.cdx
csChFnd80/08042311042D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.4158    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9910    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6283    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4780    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 11  2  0  0  0  0
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 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
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 18 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (473)
4514

>  <Formula> (473)
C17H24Cl2N4O

>  <MolWeight> (473)
371.30466

>  <Cat> (473)
S5663

>  <Name> (473)
Minaprine dihydrochloride

>  <Target> (473)
MAO

>  <Form> (473)
free base

>  <CAS> (473)
25905-77-5

>  <URL> (473)
https://www.selleckchem.com/products/minaprine-dihydrochloride.html

$$$$
S5724 Dichlorophene.cdx
csChFnd80/08042311042D

 17 18  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
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    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
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    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  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  5  8  1  0  0  0  0
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  1  3  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 10 17  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (474)
4524

>  <Formula> (474)
C13H10Cl2O2

>  <MolWeight> (474)
269.1233

>  <Cat> (474)
S5724

>  <Name> (474)
Dichlorophen

>  <Synonyms> (474)
Dichlorophene, Bis(5-chloro-2-hydroxyphenyl)methane

>  <Target> (474)
Fungal

>  <Form> (474)
free base

>  <CAS> (474)
97-23-4

>  <URL> (474)
https://www.selleckchem.com/products/dichlorophene.html

$$$$
S9353 L-serine.cdx
csChFnd80/08042311042D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4165    1.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6280    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    1.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4032    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  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (475)
4535

>  <Formula> (475)
C3H7NO3

>  <MolWeight> (475)
105.09258

>  <Cat> (475)
S9353

>  <Name> (475)
L-serine

>  <Target> (475)
Others

>  <Form> (475)
free base

>  <CAS> (475)
56-45-1

>  <URL> (475)
https://www.selleckchem.com/products/l-serine.html

$$$$
S5723 Carvedilol EP IMpurity E.cdx
csChFnd80/08042311042D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4284    3.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    1.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    3.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    3.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    3.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    3.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4731    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (476)
4543

>  <Formula> (476)
C9H14ClNO2

>  <MolWeight> (476)
203.66596

>  <Cat> (476)
S5723

>  <Name> (476)
Carvedilol EP IMpurity E

>  <Synonyms> (476)
Carvedilol USP E, Carvedilol Impurity E

>  <Target> (476)
Adrenergic Receptor

>  <Form> (476)
free base

>  <CAS> (476)
64464-07-9

>  <URL> (476)
https://www.selleckchem.com/products/carvedilol-ep-impurity-e.html

$$$$
S9382 Thymine.cdx
csChFnd80/08042311042D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    2.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    4.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (477)
4551

>  <Formula> (477)
C5H6N2O2

>  <MolWeight> (477)
126.11334

>  <Cat> (477)
S9382

>  <Name> (477)
Thymine

>  <Synonyms> (477)
5-methyluracil

>  <Target> (477)
DNA/RNA Synthesis

>  <Form> (477)
free base

>  <CAS> (477)
65-71-4

>  <URL> (477)
https://www.selleckchem.com/products/thymine.html

$$$$
S5217 Arformoterol Tartrate.cdx
csChFnd80/08042311042D

 36 36  0  0  0  0  0  0  0  0999 V2000
   14.5492    7.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 36  1  0  0  0  0
M  END
>  <Mol_ID> (478)
4558

>  <Formula> (478)
C23H30N2O10

>  <MolWeight> (478)
494.4917

>  <Cat> (478)
S5217

>  <Name> (478)
Arformoterol Tartrate

>  <Synonyms> (478)
(R, R)-Formoterol

>  <Target> (478)
Adrenergic Receptor

>  <Form> (478)
Tartrate

>  <CAS> (478)
200815-49-2

>  <URL> (478)
https://www.selleckchem.com/products/arformoterol-tartrate.html

$$$$
S5728 Delapril Hydrochloride.cdx
csChFnd80/08042311042D

 34 35  0  0  0  0  0  0  0  0999 V2000
    4.6012    7.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7762    6.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (479)
4562

>  <Formula> (479)
C26H33ClN2O5

>  <MolWeight> (479)
489.00362

>  <Cat> (479)
S5728

>  <Name> (479)
Delapril Hydrochloride

>  <Synonyms> (479)
Alindapril Hydrochloride

>  <Target> (479)
ACE,RAAS

>  <Form> (479)
hydrochloride

>  <CAS> (479)
83435-67-0

>  <URL> (479)
https://www.selleckchem.com/products/delapril-hydrochloride.html

$$$$
S5654 Indacaterol.cdx
csChFnd80/08042311042D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (480)
4566

>  <Formula> (480)
C24H28N2O3

>  <MolWeight> (480)
392.49072

>  <Cat> (480)
S5654

>  <Name> (480)
Indacaterol

>  <Synonyms> (480)
N/A

>  <Target> (480)
Adrenergic Receptor

>  <Form> (480)
free base

>  <CAS> (480)
312753-06-3

>  <URL> (480)
http://selleckchem.com/products/indacaterol.html

$$$$
Tamsulosin.cdx
csChFnd80/08042311042D

 28 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 17 28  2  0  0  0  0
M  END
>  <Mol_ID> (481)
4579

>  <Formula> (481)
C20H28N2O5S

>  <MolWeight> (481)
408.51172

>  <Cat> (481)
S1435

>  <Name> (481)
Tamsulosin hydrochloride

>  <Synonyms> (481)
Flomax hydrochloride

>  <Target> (481)
Adrenergic Receptor

>  <Form> (481)
HCl

>  <CAS> (481)
106463-17-6

>  <URL> (481)
https://www.selleckchem.com/products/Tamsulosin-hydrochloride.html

$$$$

csChFnd80/08042311042D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (482)
4585

>  <Formula> (482)
C18H18O2

>  <MolWeight> (482)
266.33432

>  <Cat> (482)
S1858

>  <Name> (482)
Dienestrol

>  <Synonyms> (482)
Restrol

>  <Target> (482)
Estrogen/progestogen Receptor

>  <Form> (482)
Free Base

>  <CAS> (482)
84-17-3

>  <URL> (482)
http://www.selleckchem.com/products/Dienestrol(Restrol).html

$$$$

csChFnd80/08042311042D

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A   23
0.5H2O
M  END
>  <Mol_ID> (483)
4587

>  <Formula> (483)
C16H23ClN2O3R

>  <MolWeight> (483)
326.81842

>  <Cat> (483)
S2083

>  <Name> (483)
Procaterol HCl

>  <Synonyms> (483)
OPC-2009

>  <Target> (483)
Adrenergic Receptor

>  <Form> (483)
hydrochloride

>  <CAS> (483)
62929-91-3

>  <URL> (483)
http://www.selleckchem.com/products/procaterol-hcl.html

$$$$

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108109  1  0  0  0  0
108110  1  1  0  0  0
107111  1  0  0  0  0
111112  2  0  0  0  0
111113  1  0  0  0  0
113114  1  0  0  0  0
114115  2  0  0  0  0
115116  1  0  0  0  0
114  4  1  0  0  0  0
  9117  1  0  0  0  0
117118  2  0  0  0  0
  2117  1  0  0  0  0
M  END
>  <Mol_ID> (484)
4600

>  <Formula> (484)
C72H85N19O18S5

>  <MolWeight> (484)
1664.8868

>  <Cat> (484)
S4354

>  <Name> (484)
Thiostrepton

>  <Synonyms> (484)
Alaninamide, Bryamycin, Thiactin

>  <Target> (484)
Others

>  <Form> (484)
Free Base

>  <CAS> (484)
1393-48-2

>  <URL> (484)
http://www.selleckchem.com/products/thiostrepton.html

$$$$

csChFnd80/08042311042D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (485)
4605

>  <Formula> (485)
C14H20N2O2

>  <MolWeight> (485)
248.3208

>  <Cat> (485)
S4406

>  <Name> (485)
Pindolol

>  <Synonyms> (485)
N/A

>  <Target> (485)
5-HT Receptor

>  <Form> (485)
Free Base

>  <CAS> (485)
13523-86-9

>  <URL> (485)
http://www.selleckchem.com/products/pindolol.html

$$$$

csChFnd80/08042311042D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
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  5  4  1  0  0  0  0
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  3 11  1  0  0  0  0
  5 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 14  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  2  0  0  0  0
 15 18  1  0  0  0  0
 13 21  2  0  0  0  0
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 22 23  2  0  0  0  0
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 25 13  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (486)
4623

>  <Formula> (486)
C18H21ClN2O4S

>  <MolWeight> (486)
396.88834

>  <Cat> (486)
S5182

>  <Name> (486)
GSK4112

>  <Synonyms> (486)
N/A

>  <Target> (486)
Others

>  <Form> (486)
Free Base

>  <CAS> (486)
1216744-19-2

>  <URL> (486)
http://www.selleckchem.com/products/gsk4112.html

$$$$

csChFnd80/08042311042D

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.2935    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
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  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 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Mol_ID> (487)
4637

>  <Formula> (487)
C16H26ClNO3

>  <MolWeight> (487)
315.83554

>  <Cat> (487)
S5666

>  <Name> (487)
Moxisylyte hydrochloride

>  <Synonyms> (487)
thymoxamine hydrochloride

>  <Target> (487)
Adrenergic Receptor

>  <Form> (487)
hydrochloride

>  <CAS> (487)
964-52-3

>  <URL> (487)
http://www.selleckchem.com/products/moxisylyte-hydrochloride.html

$$$$

csChFnd80/08042311042D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    5.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
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  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  1  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
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 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
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (488)
4638

>  <Formula> (488)
C18H24ClNO3

>  <MolWeight> (488)
337.84106

>  <Cat> (488)
S5669

>  <Name> (488)
Isoxsuprine hydrochloride

>  <Synonyms> (488)
N/A

>  <Target> (488)
Adrenergic Receptor

>  <Form> (488)
hydrochloride

>  <CAS> (488)
579-56-6

>  <URL> (488)
http://www.selleckchem.com/products/isoxsuprine-hydrochloride.html

$$$$

csChFnd80/08042311042D

 37 34  0  0  0  0  0  0  0  0999 V2000
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   16.4301   11.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5805   10.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6631   12.3568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5647    7.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6631   13.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4824   14.4051    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
 13 15  1  0  0  0  0
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 16 20  2  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
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
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 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (489)
4645

>  <Formula> (489)
C22H40N2O12S

>  <MolWeight> (489)
556.6242

>  <Cat> (489)
S5683

>  <Name> (489)
Isoproterenol sulfate dihydrate

>  <Synonyms> (489)
N/A

>  <Target> (489)
Adrenergic Receptor

>  <Form> (489)
dihydrate

>  <CAS> (489)
299-95-6

>  <URL> (489)
http://www.selleckchem.com/products/isoproterenol-sulfate-dihydrate.html

$$$$

csChFnd80/08042311042D

 29 32  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 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
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  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
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M  END
>  <Mol_ID> (490)
4647

>  <Formula> (490)
C22H29FO4

>  <MolWeight> (490)
376.4616632

>  <Cat> (490)
S5685

>  <Name> (490)
Desoximetasone

>  <Synonyms> (490)
Desoxymethasone, Desoximetasonum

>  <Target> (490)
Glucocorticoid Receptor

>  <Form> (490)
Free Base

>  <CAS> (490)
382-67-2

>  <URL> (490)
http://www.selleckchem.com/products/desoximetasone.html

$$$$

csChFnd80/08042311042D

 15 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (491)
4666

>  <Formula> (491)
C13H16N2

>  <MolWeight> (491)
200.27954

>  <Cat> (491)
S5727

>  <Name> (491)
Tetryzoline

>  <Synonyms> (491)
Tetrahydrozoline

>  <Target> (491)
Adrenergic Receptor

>  <Form> (491)
Free Base

>  <CAS> (491)
84-22-0

>  <URL> (491)
http://www.selleckchem.com/products/tetryzoline.html

$$$$

csChFnd80/08042311042D

 19 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (492)
4667

>  <Formula> (492)
C12H19ClN2O4

>  <MolWeight> (492)
290.74326

>  <Cat> (492)
S5734

>  <Name> (492)
Midodrine hydrochloride

>  <Synonyms> (492)
N/A

>  <Target> (492)
Adrenergic Receptor

>  <Form> (492)
Hydrochloride

>  <CAS> (492)
43218-56-0

>  <URL> (492)
http://www.selleckchem.com/products/midodrine-hydrochloride.html

$$$$

csChFnd80/08042311042D

 18 18  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
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M  END
>  <Mol_ID> (493)
4668

>  <Formula> (493)
C12H18N2O4

>  <MolWeight> (493)
254.28232

>  <Cat> (493)
S5735

>  <Name> (493)
Midodrine

>  <Synonyms> (493)
N/A

>  <Target> (493)
Adrenergic Receptor

>  <Form> (493)
Free Base

>  <CAS> (493)
42794-76-3

>  <URL> (493)
http://www.selleckchem.com/products/midodrine.html

$$$$

csChFnd80/08042311042D

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  6  1  1  0  0  0  0
  7 13  1  0  0  0  0
  8  3  2  0  0  0  0
  9 28  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  4  2  0  0  0  0
 18  3  1  0  0  0  0
 19 29  1  0  0  0  0
 20 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 10 26  1  1  0  0  0
  9 27  1  6  0  0  0
 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 14  8  1  0  0  0  0
 21 12  2  0  0  0  0
  7  4  1  0  0  0  0
 23 20  2  0  0  0  0
  2  5  1  0  0  0  0
  6 30  1  1  0  0  0
  5 31  1  1  0  0  0
M  END
>  <Mol_ID> (494)
4671

>  <Formula> (494)
C22H25F2NO4

>  <MolWeight> (494)
405.4350064

>  <Cat> (494)
S5739

>  <Name> (494)
Nebivolol

>  <Synonyms> (494)
Bystolic,R 065824

>  <Target> (494)
Adrenergic Receptor

>  <Form> (494)
Free Base

>  <CAS> (494)
118457-14-0

>  <URL> (494)
http://www.selleckchem.com/products/nebivolol.html

$$$$

csChFnd80/08042311042D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4408    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6575    6.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    1.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700    3.0543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (495)
4681

>  <Formula> (495)
C8H12ClNO3

>  <MolWeight> (495)
205.63878

>  <Cat> (495)
S5750

>  <Name> (495)
DL-Norepinephrine hydrochloride

>  <Synonyms> (495)
noradrenaline hydrochloride

>  <Target> (495)
Adrenergic Receptor

>  <Form> (495)
hydrochloride

>  <CAS> (495)
55-27-6

>  <URL> (495)
http://www.selleckchem.com/products/dl-norepinephrine-hydrochloride.html

$$$$

csChFnd80/08042311042D

 28 30  0  0  0  0  0  0  0  0999 V2000
   17.0406    2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.6834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.9080    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2774    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.8834    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
  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  1  0  0  0  0
 12 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
 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
 14 23  2  0  0  0  0
 18 23  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
 26 27  1  0  0  0  0
 20 26  1  0  0  0  0
 17 28  1  0  0  0  0
 12 15  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (496)
4696

>  <Formula> (496)
C19H27N5O4

>  <MolWeight> (496)
389.44878

>  <Cat> (496)
S5766

>  <Name> (496)
Alfuzosin

>  <Synonyms> (496)
SL 77499

>  <Target> (496)
Adrenergic Receptor

>  <Form> (496)
Free Base

>  <CAS> (496)
81403-80-7

>  <URL> (496)
http://www.selleckchem.com/products/alfuzosin.html

$$$$

csChFnd80/08042311042D

 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
    1.2134    2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    4.6848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.7060    4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1111    4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9190    2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3314    4.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1181    1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    6.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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> (497)
4698

>  <Formula> (497)
C17H22BrNO4

>  <MolWeight> (497)
384.26488

>  <Cat> (497)
S5768

>  <Name> (497)
Fenoterol hydrobromide

>  <Synonyms> (497)
Phenoterol hydrobromide

>  <Target> (497)
Adrenergic Receptor

>  <Form> (497)
hydrobromide

>  <CAS> (497)
1944-12-3

>  <URL> (497)
http://www.selleckchem.com/products/fenoterol-hydrobromide.html

$$$$

csChFnd80/08042311042D

 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
    2.4431    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2990    4.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    3.5302    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.9363    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1366    4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3716    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3570    2.1314    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
  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 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (498)
4699

>  <Formula> (498)
C17H21NO4

>  <MolWeight> (498)
303.35294

>  <Cat> (498)
S5769

>  <Name> (498)
Fenoterol

>  <Synonyms> (498)
Phenoterol

>  <Target> (498)
Adrenergic Receptor

>  <Form> (498)
Free Base

>  <CAS> (498)
13392-18-2

>  <URL> (498)
http://www.selleckchem.com/products/fenoterol.html

$$$$

csChFnd80/08042311042D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (499)
4700

>  <Formula> (499)
C6H11NOS2

>  <MolWeight> (499)
177.28764

>  <Cat> (499)
S5771

>  <Name> (499)
Sulforaphane

>  <Synonyms> (499)
N/A

>  <Target> (499)
HDAC,Heme Oxygenase,NF-¦ÊB,Nrf2,ROS

>  <Form> (499)
Free Base

>  <CAS> (499)
4478-93-7

>  <URL> (499)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/08042311042D

 21 21  0  0  0  0  0  0  0  0999 V2000
   14.5433    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3309    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9060    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6971    4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3999    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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 18  1  0  0  0  0
 15 16  1  0  0  0  0
 14 20  1  0  0  0  0
  9 12  1  0  0  0  0
  3  6  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (500)
4705

>  <Formula> (500)
C16H25NO4

>  <MolWeight> (500)
295.374

>  <Cat> (500)
S5778

>  <Name> (500)
Esmolol

>  <Synonyms> (500)
N/A

>  <Target> (500)
Adrenergic Receptor

>  <Form> (500)
Free Base

>  <CAS> (500)
81147-92-4

>  <URL> (500)
http://www.selleckchem.com/products/esmolol.html

$$$$

csChFnd80/08042311042D

 28 31  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 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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.1290    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
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  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
 14 18  1  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
 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
 23 25  2  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
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (501)
4707

>  <Formula> (501)
C19H21N5O4

>  <MolWeight> (501)
383.40114

>  <Cat> (501)
S5780

>  <Name> (501)
Prazosin

>  <Synonyms> (501)
N/A

>  <Target> (501)
Adrenergic Receptor

>  <Form> (501)
Free Base

>  <CAS> (501)
19216-56-9

>  <URL> (501)
http://www.selleckchem.com/products/prazosin.html

$$$$

csChFnd80/08042311042D

 34 38  0  0  0  0  0  0  0  0999 V2000
    9.9006    6.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7089    7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5501    6.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3296    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1079    7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9125    8.7592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5463    8.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3396    4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6819    4.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7809    6.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8512    8.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371    9.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    6.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7005    2.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9964    4.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1917    6.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2690    8.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1274    8.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7310    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    3.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9266    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150    9.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3775    2.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3253    7.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3876    1.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    0.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167    2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745    2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (502)
4708

>  <Formula> (502)
C28H27NO4S

>  <MolWeight> (502)
473.58328

>  <Cat> (502)
S5781

>  <Name> (502)
Raloxifene

>  <Synonyms> (502)
Keoxifene, Pharoxifene, LY-139481, LY-156758, CCRIS-7129

>  <Target> (502)
Estrogen/progestogen Receptor

>  <Form> (502)
Free Base

>  <CAS> (502)
84449-90-1

>  <URL> (502)
http://www.selleckchem.com/products/raloxifene.html

$$$$

csChFnd80/08042311042D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8617    4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    5.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753    3.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    3.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    4.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    5.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3036    5.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    7.7492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159    3.5177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    3.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    6.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7441    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5251    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9508    3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9483    2.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1607    1.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3694    2.1022    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5861    1.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3827    3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7910    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6024    4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8029    3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0280    1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0443    4.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2476    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2596    3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2199    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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  3  7  2  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
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  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
 16 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  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  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
 27 28  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
 13 33  1  0  0  0  0
M  END
>  <Mol_ID> (503)
4709

>  <Formula> (503)
C23H25N5O5

>  <MolWeight> (503)
451.4751

>  <Cat> (503)
S5782

>  <Name> (503)
Doxazosin

>  <Synonyms> (503)
UK 33274

>  <Target> (503)
Adrenergic Receptor

>  <Form> (503)
Free Base

>  <CAS> (503)
74191-85-8

>  <URL> (503)
http://www.selleckchem.com/products/doxazosin.html

$$$$

csChFnd80/08042311042D

 39 41  0  0  0  0  0  0  0  0999 V2000
    7.4118    4.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822    4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    5.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    2.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    5.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3188    6.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7163    6.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0520    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5297    3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4170    7.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2427    3.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7651    1.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1678    5.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2126    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5404    4.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  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
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (504)
4712

>  <Formula> (504)
C31H44N2O5S

>  <MolWeight> (504)
556.75646

>  <Cat> (504)
S5787

>  <Name> (504)
Dronedarone

>  <Synonyms> (504)
SR33589

>  <Target> (504)
Adrenergic Receptor

>  <Form> (504)
Free Base

>  <CAS> (504)
141626-36-0

>  <URL> (504)
http://www.selleckchem.com/products/dronedarone.html

$$$$

csChFnd80/08042311042D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.7921    1.5112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    3.3477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855    3.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    5.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    1.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    3.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755    3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711    3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7714    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3781    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (505)
4713

>  <Formula> (505)
C16H17BrN2S

>  <MolWeight> (505)
349.28858

>  <Cat> (505)
S5791

>  <Name> (505)
Cyclic Pifithrin-¦Á hydrobromide

>  <Synonyms> (505)
N/A

>  <Target> (505)
p53

>  <Form> (505)
hydrobromide

>  <CAS> (505)
511296-88-1

>  <URL> (505)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/08042311042D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.4437    2.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    3.0181    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0754    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    4.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057    3.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    3.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7096    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 10 12  2  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
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (506)
4720

>  <Formula> (506)
C15H24ClNO2

>  <MolWeight> (506)
285.80956

>  <Cat> (506)
S5802

>  <Name> (506)
Alprenolol hydrochloride

>  <Synonyms> (506)
N/A

>  <Target> (506)
Adrenergic Receptor

>  <Form> (506)
Hydrochloride

>  <CAS> (506)
13707-88-5

>  <URL> (506)
http://www.selleckchem.com/products/alprenolol-hydrochloride.html

$$$$

csChFnd80/08042311042D

 10  8  0  0  0  0  0  0  0  0999 V2000
    1.2110    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    1.8955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    1.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  1  9  3  0  0  0  0
M  END
>  <Mol_ID> (507)
4728

>  <Formula> (507)
C5H10ClN3S

>  <MolWeight> (507)
179.671

>  <Cat> (507)
S5811

>  <Name> (507)
Kevetrin hydrochloride

>  <Synonyms> (507)
Thioureidobutyronitrile HCl

>  <Target> (507)
p53

>  <Form> (507)
hydrochloride

>  <CAS> (507)
66592-89-0

>  <URL> (507)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/08042311042D

 29 29  0  0  0  0  0  0  0  0999 V2000
   19.8011    2.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5887    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1638    3.4350    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.9514    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8638    4.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4638    2.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1242    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (508)
4729

>  <Formula> (508)
C22H28ClNO5

>  <MolWeight> (508)
421.91442

>  <Cat> (508)
S5812

>  <Name> (508)
Choline Fenofibrate

>  <Synonyms> (508)
ABT-335

>  <Target> (508)
PPAR

>  <Form> (508)
Free Base

>  <CAS> (508)
856676-23-8

>  <URL> (508)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/08042311042D

 28 30  0  0  0  0  0  0  0  0999 V2000
   11.7908    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3815    2.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8605    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1098    0.6977    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7002    3.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2384    4.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0714    2.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839    3.3975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8923    4.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    4.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4755    2.6998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5332    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    5.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    5.4953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    1.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
  9 12  1  0  0  0  0
  2  9  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
>  <Mol_ID> (509)
4733

>  <Formula> (509)
C19H18N2O5S2

>  <MolWeight> (509)
418.48662

>  <Cat> (509)
S5817

>  <Name> (509)
GSK0660

>  <Synonyms> (509)
N/A

>  <Target> (509)
PPAR

>  <Form> (509)
Free Base

>  <CAS> (509)
1014691-61-2

>  <URL> (509)
http://www.selleckchem.com/products/gsk0660.html

$$$$

csChFnd80/08042311042D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2047    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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    9.6791    1.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1178    1.4526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7207    5.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302    6.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302    7.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159    8.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5037    7.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5037    6.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (510)
4751

>  <Formula> (510)
C18H13F2N3O3S

>  <MolWeight> (510)
389.3759264

>  <Cat> (510)
S8776

>  <Name> (510)
WM-1119

>  <Synonyms> (510)
N/A

>  <Target> (510)
Histone Acetyltransferase

>  <Form> (510)
Free Base

>  <CAS> (510)
2055397-28-7

>  <URL> (510)
http://www.selleckchem.com/products/wm-1119.html

$$$$

csChFnd80/08042311042D

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    3.3668    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 18 14  2  0  0  0  0
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 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
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M  END
>  <Mol_ID> (511)
4754

>  <Formula> (511)
C29H25N3O4S

>  <MolWeight> (511)
511.5915

>  <Cat> (511)
S8790

>  <Name> (511)
ML385

>  <Synonyms> (511)
N/A

>  <Target> (511)
Ferroptosis,Nrf2

>  <Form> (511)
Free Base

>  <CAS> (511)
846557-71-9

>  <URL> (511)
http://www.selleckchem.com/products/ml385.html

$$$$

csChFnd80/08042311042D

 25 28  0  0  0  0  0  0  0  0999 V2000
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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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  6 14  1  0  0  0  0
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  7 11  2  0  0  0  0
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M  END
>  <Mol_ID> (512)
4758

>  <Formula> (512)
C17H11NO7

>  <MolWeight> (512)
341.27174

>  <Cat> (512)
S9193

>  <Name> (512)
Aristolochic acid A

>  <Synonyms> (512)
Aristolochic Acid I, Aristolochin, Aristolochine, TR 1736

>  <Target> (512)
AP-1,NF-¦ÊB

>  <Form> (512)
Free Base

>  <CAS> (512)
313-67-7

>  <URL> (512)
http://www.selleckchem.com/products/aristolochic-acid-a.html

$$$$

csChFnd80/08042311042D

 49 50  0  0  0  0  0  0  0  0999 V2000
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 26 27  2  0  0  0  0
 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
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  2  0  0  0  0
 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 36  1  0  0  0  0
 35 23  1  0  0  0  0
 37 38  1  0  0  0  0
 23 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
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (513)
4780

>  <Formula> (513)
C36H60N2O8S

>  <MolWeight> (513)
680.9352

>  <Cat> (513)
S9470

>  <Name> (513)
Penbutolol Sulfate

>  <Synonyms> (513)
(-)-Terbuclomine

>  <Target> (513)
Adrenergic Receptor

>  <Form> (513)
Sulfate

>  <CAS> (513)
38363-32-5

>  <URL> (513)
https://www.selleckchem.com/products/penbutolol-sulfate.html

$$$$

csChFnd80/08042311042D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0044    2.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.7963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    2.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (514)
4799

>  <Formula> (514)
C8H11NO3

>  <MolWeight> (514)
169.17784

>  <Cat> (514)
S9507

>  <Name> (514)
(?)-Norepinephrine

>  <Synonyms> (514)
Arterenol, Levarterenol, L-Noradrenaline

>  <Target> (514)
Adrenergic Receptor

>  <Form> (514)
Free Base

>  <CAS> (514)
51-41-2

>  <URL> (514)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/08042311042D

 17 19  0  0  0  0  0  0  0  0999 V2000
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    5.8990    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    4.6818    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5505    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    1.3898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    3.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    1.5058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    3.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (515)
4800

>  <Formula> (515)
C11H10BrN5

>  <MolWeight> (515)
292.1346

>  <Cat> (515)
S9508

>  <Name> (515)
Brimonidine

>  <Synonyms> (515)
Bromoxidine, UK 14304

>  <Target> (515)
Adrenergic Receptor

>  <Form> (515)
Free Base

>  <CAS> (515)
59803-98-4

>  <URL> (515)
http://www.selleckchem.com/products/brimonidine.html

$$$$

csChFnd80/08042311042D

 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
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    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> (516)
4809

>  <Formula> (516)
C17H24BrNO4

>  <MolWeight> (516)
386.28076

>  <Cat> (516)
S9560

>  <Name> (516)
Anisodamine Hydrobromide

>  <Synonyms> (516)
6-Hydroxyhyoscyamine

>  <Target> (516)
AChR,Adrenergic Receptor,Anti-infection,Immunology & Inflammation related

>  <Form> (516)
Hydrobromide

>  <CAS> (516)
55449-49-5

>  <URL> (516)
http://www.selleckchem.com/products/anisodamine-hydrobromide.html

$$$$

csChFnd80/08042311042D

 59 65  0  0  0  0  0  0  0  0999 V2000
    2.7179    6.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    5.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438    6.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252    7.7456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5669    8.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    8.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376    8.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    9.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   10.3684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    9.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    9.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429    4.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5724   10.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7845    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9971   10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1118    9.7769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3243   10.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5367    9.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3243   11.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7491   10.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9615    9.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9702    8.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1876    7.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4034    8.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4088    9.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1984   10.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4497   10.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.9992   13.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.8994   14.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6991   11.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  1  1  0  0  0  0
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 11  7  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
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 22  2  1  0  0  0  0
 22 23  1  0  0  0  0
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 51 52  1  0  0  0  0
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 53 48  1  0  0  0  0
 49 54  2  0  0  0  0
 51 55  2  0  0  0  0
 31 56  1  0  0  0  0
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M  END
>  <Mol_ID> (517)
5050

>  <Formula> (517)
C42H45ClN8O7S

>  <MolWeight> (517)
841.3741

>  <Cat> (517)
S8762

>  <Name> (517)
dBET6

>  <Synonyms> (517)
N/A

>  <Target> (517)
Apoptosis related,Epigenetic Reader Domain,Myc,PROTAC

>  <Form> (517)
free base

>  <CAS> (517)
1950634-92-0

>  <URL> (517)
http://www.selleck.cn/products/dbet6.html

$$$$

csChFnd80/08042311042D

 43 46  0  0  0  0  0  0  0  0999 V2000
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    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 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
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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
   10.9119    4.2000    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
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    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
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    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
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793    2.1365    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
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 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
 19 21  2  0  0  0  0
 20 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 20  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 15 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 15  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 22 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  1  0  0  0  0
M  END
>  <Mol_ID> (518)
5113

>  <Formula> (518)
C33H31Cl2N3O5

>  <MolWeight> (518)
620.52234

>  <Cat> (518)
S8846

>  <Name> (518)
compound 3i (666-15)

>  <Synonyms> (518)
N/A

>  <Target> (518)
Epigenetic Reader Domain

>  <Form> (518)
Free Base

>  <CAS> (518)
1433286-70-4

>  <URL> (518)
http://www.selleck.cn/products/compound-3i.html

$$$$

csChFnd80/08042311042D

 23 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5410    3.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4020    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9715    1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1486    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    5.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  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
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 14 22  1  0  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (519)
5119

>  <Formula> (519)
C19H17N3O

>  <MolWeight> (519)
303.35778

>  <Cat> (519)
S2382

>  <Name> (519)
Evodiamine

>  <Synonyms> (519)
Isoevodiamine

>  <Target> (519)
NF-¦ÊB

>  <Form> (519)
Free Base

>  <CAS> (519)
518-17-2

>  <URL> (519)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/08042311042D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    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 Cl  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  0  0  0  0  0  0  0  0  0  0
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    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    4.8976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   12.1075    4.1976    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
 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> (520)
5126

>  <Formula> (520)
C13H8Cl2N2O4

>  <MolWeight> (520)
327.11962

>  <Cat> (520)
S3030

>  <Name> (520)
Niclosamide (BAY2353)

>  <Synonyms> (520)
Niclocide, NSC 178296

>  <Target> (520)
Autophagy,STAT

>  <Form> (520)
Free Base

>  <CAS> (520)
50-65-7

>  <URL> (520)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/08042311042D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  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
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 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
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 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (521)
5127

>  <Formula> (521)
C9H11NO5

>  <MolWeight> (521)
213.18734

>  <Cat> (521)
S3041

>  <Name> (521)
Droxidopa

>  <Synonyms> (521)
L-DOPS

>  <Target> (521)
Adrenergic Receptor

>  <Form> (521)
Free Base

>  <CAS> (521)
23651-95-8

>  <URL> (521)
http://www.selleck.cn/products/droxidopa-l-dops.html

$$$$

csChFnd80/08042311042D

 16 15  0  0  0  0  0  0  0  0999 V2000
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    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (522)
5160

>  <Formula> (522)
C12H19Cl2NO

>  <MolWeight> (522)
264.19136

>  <Cat> (522)
S6407

>  <Name> (522)
Tulobuterol hydrochloride

>  <Synonyms> (522)
N/A

>  <Target> (522)
Androgen Receptor

>  <Form> (522)
hydrochloride

>  <CAS> (522)
56776-01-3

>  <URL> (522)
http://www.selleck.cn/products/tulobuterol-hydrochloride.html

$$$$

csChFnd80/08042311042D

 37 40  0  0  0  0  0  0  0  0999 V2000
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   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    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
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   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    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
    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  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
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  8 17  1  0  0  0  0
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  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 16 10  1  0  0  0  0
 12 13  1  0  0  0  0
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 17 20  2  0  0  0  0
 24 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 31  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
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 30 25  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
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 29 30  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (523)
5165

>  <Formula> (523)
C32H36N2O3

>  <MolWeight> (523)
496.63984

>  <Cat> (523)
S6413

>  <Name> (523)
fexaramine

>  <Synonyms> (523)
N/A

>  <Target> (523)
FXR

>  <Form> (523)
Free Base

>  <CAS> (523)
574013-66-4

>  <URL> (523)
http://www.selleck.cn/products/fexaramine.html

$$$$

csChFnd80/08042311042D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   10.3926    5.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6682    7.5569    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
  1  5  1  0  0  0  0
  3  6  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 11 14  1  0  0  0  0
  4  7  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
  5 20  1  0  0  0  0
  1 26  2  0  0  0  0
  1 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
>  <Mol_ID> (524)
5179

>  <Formula> (524)
C24H29N3O3S

>  <MolWeight> (524)
439.57036

>  <Cat> (524)
S6427

>  <Name> (524)
AZ876

>  <Synonyms> (524)
N/A

>  <Target> (524)
Liver X Receptor

>  <Form> (524)
Free Base

>  <CAS> (524)
898800-26-5

>  <URL> (524)
https://www.selleckchem.com/products/az876.html

$$$$

csChFnd80/08042311042D

 22 24  0  0  0  0  0  0  0  0999 V2000
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   10.1518    4.2448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  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  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  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
 16 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
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (525)
5194

>  <Formula> (525)
C18H22N2O2

>  <MolWeight> (525)
298.37948

>  <Cat> (525)
S6447

>  <Name> (525)
Carazolol

>  <Synonyms> (525)
N/A

>  <Target> (525)
Adrenergic Receptor

>  <Form> (525)
Free Base

>  <CAS> (525)
57775-29-8

>  <URL> (525)
http://www.selleck.cn/products/carazolol.html

$$$$

csChFnd80/08042311042D

 39 42  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 23  7  1  0  0  0  0
 20 24  1  0  0  0  0
 10 25  1  0  0  0  0
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 26 33  1  0  0  0  0
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M  END
>  <Mol_ID> (526)
5227

>  <Formula> (526)
C31H32BrNO4S2

>  <MolWeight> (526)
626.62408

>  <Cat> (526)
S7934

>  <Name> (526)
SR9243

>  <Synonyms> (526)
N/A

>  <Target> (526)
Liver X Receptor

>  <Form> (526)
Free Base

>  <CAS> (526)
1613028-81-1

>  <URL> (526)
http://www.selleck.cn/products/sr9243.html

$$$$

csChFnd80/08042311042D

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  4 10  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 32 33  1  0  0  0  0
 35 36  1  0  0  0  0
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 41 44  1  0  0  0  0
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M  END
>  <Mol_ID> (527)
6480

>  <Formula> (527)
C30H48N2O12

>  <MolWeight> (527)
628.70832

>  <Cat> (527)
S3153

>  <Name> (527)
Levalbuterol tartrate

>  <Synonyms> (527)
Levosalbutamol tartrate

>  <Target> (527)
Adrenergic Receptor

>  <Form> (527)
tartrate

>  <CAS> (527)
661464-94-4

>  <URL> (527)
http://www.selleck.cn/products/levalbuterol-hydrochloride.html

$$$$

csChFnd80/08042311042D

 39 43  0  0  0  0  0  0  0  0999 V2000
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  3  1  1  0  0  0  0
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 10  1  1  0  0  0  0
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 17  5  1  0  0  0  0
 18  5  2  0  0  0  0
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 14  6  1  0  0  0  0
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 13  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 20 10  2  0  0  0  0
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M  END
>  <Mol_ID> (528)
6486

>  <Formula> (528)
C27H29F3O6S

>  <MolWeight> (528)
538.5757696

>  <Cat> (528)
S6487

>  <Name> (528)
fluticasone furoate

>  <Synonyms> (528)
GW685698

>  <Target> (528)
Adrenergic Receptor

>  <Form> (528)
free base

>  <CAS> (528)
397864-44-7

>  <URL> (528)
http://www.selleck.cn/products/fluticasone-furoate.html

$$$$

csChFnd80/08042311042D

 18 20  0  0  0  0  0  0  0  0999 V2000
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  2  6  1  0  0  0  0
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 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (529)
6552

>  <Formula> (529)
C15H12ClNO

>  <MolWeight> (529)
257.71488

>  <Cat> (529)
S6605

>  <Name> (529)
AR7

>  <Synonyms> (529)
N/A

>  <Target> (529)
Retinoid Receptor

>  <Form> (529)
free base

>  <CAS> (529)
80306-38-3

>  <URL> (529)
http://www.selleck.cn/products/ar7.html

$$$$

csChFnd80/08042311042D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (530)
6553

>  <Formula> (530)
C23H24ClN3O2

>  <MolWeight> (530)
409.90856

>  <Cat> (530)
S6608

>  <Name> (530)
AL082D06

>  <Synonyms> (530)
N/A

>  <Target> (530)
Glucocorticoid Receptor

>  <Form> (530)
free base

>  <CAS> (530)
256925-03-8

>  <URL> (530)
http://www.selleck.cn/products/al082D06.html

$$$$

csChFnd80/08042311042D

 39 42  0  0  0  0  0  0  0  0999 V2000
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free base

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2166387-64-8

>  <URL> (531)
http://www.selleck.cn/products/bi-3812.html

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6565

>  <Formula> (532)
C31H34N4O2

>  <MolWeight> (532)
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>  <Cat> (532)
S8746

>  <Name> (532)
H3B-5942

>  <Synonyms> (532)
N/A

>  <Target> (532)
Estrogen/progestogen Receptor

>  <Form> (532)
free base

>  <CAS> (532)
2052128-15-9

>  <URL> (532)
http://www.selleck.cn/products/h3b-5942.html

$$$$

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6568

>  <Formula> (533)
C20H17ClFN3O3

>  <MolWeight> (533)
401.8186832

>  <Cat> (533)
S8842

>  <Name> (533)
BAY-218

>  <Synonyms> (533)
N/A

>  <Target> (533)
AhR

>  <Form> (533)
free base

>  <CAS> (533)
2162982-11-6

>  <URL> (533)
http://www.selleck.cn/products/bay-218.html

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>  <Formula> (534)
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>  <MolWeight> (534)
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>  <Cat> (534)
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AM580

>  <Synonyms> (534)
N/A

>  <Target> (534)
Retinoid Receptor

>  <Form> (534)
Free Base

>  <CAS> (534)
102121-60-8

>  <URL> (534)
http://www.selleck.cn/products/am580.html

$$$$

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>  <Formula> (535)
C14H11ClN2O4

>  <MolWeight> (535)
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>  <Cat> (535)
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>  <Synonyms> (535)
AKB-6548, B-506, PG-1016548

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HIF

>  <Form> (535)
Free Base

>  <CAS> (535)
1000025-07-9

>  <URL> (535)
http://www.selleck.cn/products/vadadustat.html

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6594

>  <Formula> (536)
C14H9Cl3

>  <MolWeight> (536)
283.58026

>  <Cat> (536)
S6560

>  <Name> (536)
PDM2

>  <Synonyms> (536)
N/A

>  <Target> (536)
AhR

>  <Form> (536)
Free Base

>  <CAS> (536)
688348-25-6

>  <URL> (536)
http://www.selleck.cn/products/pdm2.html

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csChFnd80/08042311042D

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6602

>  <Formula> (537)
C9H11Cl3N4

>  <MolWeight> (537)
281.56944

>  <Cat> (537)
S6583

>  <Name> (537)
Apraclonidine HCl

>  <Synonyms> (537)
Iopidine HCl,ALO 2145

>  <Target> (537)
Adrenergic Receptor

>  <Form> (537)
Hydrochloride

>  <CAS> (537)
73218-79-8

>  <URL> (537)
http://www.selleck.cn/products/apraclonidine-hcl.html

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6610

>  <Formula> (538)
C14H11NO2S

>  <MolWeight> (538)
257.30764

>  <Cat> (538)
S6607

>  <Name> (538)
YL-109

>  <Synonyms> (538)
N/A

>  <Target> (538)
Others

>  <Form> (538)
Free Base

>  <CAS> (538)
36341-25-0

>  <URL> (538)
http://www.selleck.cn/products/yl-109.html

$$$$

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6638

>  <Formula> (539)
C15H16N2O

>  <MolWeight> (539)
240.30034

>  <Cat> (539)
S6714

>  <Name> (539)
INH14

>  <Synonyms> (539)
N/A

>  <Target> (539)
I¦ÊB/IKK,NF-¦ÊB

>  <Form> (539)
Free Base

>  <CAS> (539)
200134-22-1

>  <URL> (539)
http://www.selleck.cn/products/inh14.html

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6661

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309271-94-1

>  <URL> (540)
http://www.selleck.cn/products/inauhzin.html

$$$$

csChFnd80/08042311042D

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  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 29  1  0  0  0  0
 38  3  1  6  0  0  0
 39  4  1  6  0  0  0
  5 40  1  0  0  0  0
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 30 34  1  0  0  0  0
 31 33  2  0  0  0  0
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 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (541)
6697

>  <Formula> (541)
C32H37NO8

>  <MolWeight> (541)
563.63808

>  <Cat> (541)
S9520

>  <Name> (541)
Lasofoxifene Tartrate

>  <Synonyms> (541)
N/A

>  <Target> (541)
Estrogen/progestogen Receptor

>  <Form> (541)
Free Base

>  <CAS> (541)
190791-29-8

>  <URL> (541)
http://www.selleck.cn/products/lasofoxifene-tartrate.html

$$$$

csChFnd80/08042311042D

 39 43  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    7.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9751    2.4465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5753    2.4462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6748    3.6589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.8720    2.4246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.1431    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (542)
6716

>  <Formula> (542)
C31H41NO4

>  <MolWeight> (542)
491.66154

>  <Cat> (542)
S6647

>  <Name> (542)
Bardoxolone

>  <Synonyms> (542)
CDDO, RTA 401

>  <Target> (542)
Nrf2

>  <Form> (542)
Free Base

>  <CAS> (542)
218600-44-3

>  <URL> (542)
http://www.selleck.cn/products/bardoxolone.html

$$$$

csChFnd80/08042311042D

 25 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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  5  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 20 14  1  0  0  0  0
 15 21  1  0  0  0  0
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 23 16  1  0  0  0  0
 15 24  1  1  0  0  0
 16 25  1  1  0  0  0
M  END
>  <Mol_ID> (543)
6719

>  <Formula> (543)
C19H16BrNO2

>  <MolWeight> (543)
370.23984

>  <Cat> (543)
S6651

>  <Name> (543)
G15 (GRB-G15)

>  <Synonyms> (543)
N/A

>  <Target> (543)
Estrogen/progestogen Receptor,GPR,GPR

>  <Form> (543)
Free Base

>  <CAS> (543)
1161002-05-6

>  <URL> (543)
http://www.selleck.cn/products/g15.html

$$$$

csChFnd80/08042311042D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (544)
6728

>  <Formula> (544)
C17H12Cl2N6O4

>  <MolWeight> (544)
435.22098

>  <Cat> (544)
S6663

>  <Name> (544)
Resmetirom (MGL-3196)

>  <Synonyms> (544)
VIA-3196

>  <Target> (544)
THR

>  <Form> (544)
Free Base

>  <CAS> (544)
920509-32-6

>  <URL> (544)
http://www.selleck.cn/products/mgl-3196.html

$$$$

csChFnd80/08042311042D

 23 23  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
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  7 10  1  0  0  0  0
  1  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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  2 11  1  0  0  0  0
  5 20  1  0  0  0  0
  3 21  1  0  0  0  0
 22 23  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (545)
6735

>  <Formula> (545)
C18H26O5

>  <MolWeight> (545)
322.39604

>  <Cat> (545)
S6674

>  <Name> (545)
Cytosporone B

>  <Synonyms> (545)
N/A

>  <Target> (545)
Nur77

>  <Form> (545)
Free Base

>  <CAS> (545)
321661-62-5

>  <URL> (545)
http://www.selleck.cn/products/cytosporone-b.html

$$$$

csChFnd80/08042311042D

 22 23  0  0  0  0  0  0  0  0999 V2000
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  7 22  1  0  0  0  0
M  END
>  <Mol_ID> (546)
6743

>  <Formula> (546)
C19H18O3

>  <MolWeight> (546)
294.34442

>  <Cat> (546)
S6769

>  <Name> (546)
Curcumin analog C1

>  <Synonyms> (546)
Curcumin analog Compound C1, TFEB activator 1

>  <Target> (546)
Others

>  <Form> (546)
Free Base

>  <CAS> (546)
39777-61-2

>  <URL> (546)
http://www.selleck.cn/products/curcumin-analog-compound-c1.html

$$$$

csChFnd80/08042311042D

 35 39  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
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 32 33  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (547)
6745

>  <Formula> (547)
C28H38N4O3

>  <MolWeight> (547)
478.62632

>  <Cat> (547)
S8812

>  <Name> (547)
CM272

>  <Synonyms> (547)
N/A

>  <Target> (547)
DNA Methyltransferase

>  <Form> (547)
Free Base

>  <CAS> (547)
1846570-31-7

>  <URL> (547)
http://www.selleck.cn/products/cm272-cm-272.html

$$$$

csChFnd80/08042311042D

 42 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (548)
6761

>  <Formula> (548)
C28H34O14

>  <MolWeight> (548)
594.56116

>  <Cat> (548)
S9235

>  <Name> (548)
Didymin

>  <Synonyms> (548)
Neoponcirin, Isosakuranetin-7-O-rutinoside

>  <Target> (548)
p53

>  <Form> (548)
Free Base

>  <CAS> (548)
14259-47-3

>  <URL> (548)
http://www.selleck.cn/products/didymin.html

$$$$

csChFnd80/08042311042D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 13 15  1  0  0  0  0
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 21 22  1  0  0  0  0
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 21 24  1  0  0  0  0
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M  END
>  <Mol_ID> (549)
6784

>  <Formula> (549)
C15H16N6O3

>  <MolWeight> (549)
328.32594

>  <Cat> (549)
S6684

>  <Name> (549)
IOX4

>  <Synonyms> (549)
N/A

>  <Target> (549)
HIF

>  <Form> (549)
Free Base

>  <CAS> (549)
1154097-71-8

>  <URL> (549)
http://www.selleck.cn/products/iox4.html

$$$$

csChFnd80/08042311042D

 21 24  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
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  6  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 18 20  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (550)
6788

>  <Formula> (550)
C12H15N3O6

>  <MolWeight> (550)
297.264

>  <Cat> (550)
S2427

>  <Name> (550)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (550)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (550)
DNA/RNA Synthesis,p53

>  <Form> (550)
Free Base

>  <CAS> (550)
2451-62-9

>  <URL> (550)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/08042311042D

 26 27  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  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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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (551)
6796

>  <Formula> (551)
C16H19Cl2N3O4S

>  <MolWeight> (551)
420.31076

>  <Cat> (551)
S8900

>  <Name> (551)
SR18662

>  <Synonyms> (551)
N/A

>  <Target> (551)
KLF

>  <Form> (551)
Free Base

>  <CAS> (551)
2505001-62-5

>  <URL> (551)
http://www.selleckchem.com/products/sr18662.html

$$$$

csChFnd80/08042311042D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
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 10 26  2  0  0  0  0
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 21 25  2  0  0  0  0
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 23  7  1  0  0  0  0
M  END
>  <Mol_ID> (552)
6797

>  <Formula> (552)
C16H14Cl2N8O

>  <MolWeight> (552)
405.24136

>  <Cat> (552)
S8903

>  <Name> (552)
AS2863619

>  <Synonyms> (552)
N/A

>  <Target> (552)
CDK

>  <Form> (552)
Free Base

>  <CAS> (552)
2241300-51-4

>  <URL> (552)
http://www.selleckchem.com/products/as2863619.html

$$$$

csChFnd80/08042311042D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (553)
6803

>  <Formula> (553)
C15H11ClF3NO

>  <MolWeight> (553)
313.7021496

>  <Cat> (553)
S8951

>  <Name> (553)
TED-347

>  <Synonyms> (553)
N/A

>  <Target> (553)
TEAD,YAP

>  <Form> (553)
Free Base

>  <CAS> (553)
2378626-29-8

>  <URL> (553)
http://www.selleckchem.com/products/ted-347.html

$$$$

csChFnd80/08042311042D

 33 38  0  0  0  0  0  0  0  0999 V2000
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    6.7318    8.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    0.6426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3864    3.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5987    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5987    4.4235    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  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  2  0  0  0  0
  6 20  1  0  0  0  0
  6 31  2  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (554)
6805

>  <Formula> (554)
C26H23N5O2

>  <MolWeight> (554)
437.49312

>  <Cat> (554)
S8961

>  <Name> (554)
Alobresib (GS-5829)

>  <Synonyms> (554)
N/A

>  <Target> (554)
Akt,Apoptosis related,Epigenetic Reader Domain,ERK,Myc,NF-¦ÊB

>  <Form> (554)
Free Base

>  <CAS> (554)
1637771-14-2

>  <URL> (554)
http://www.selleckchem.com/products/alobresib.html

$$$$

csChFnd80/08042311042D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 17 18  1  0  0  0  0
 19 24  2  0  0  0  0
 20 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 24 27  1  0  0  0  0
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M  END
>  <Mol_ID> (555)
6807

>  <Formula> (555)
C25H25N3O2

>  <MolWeight> (555)
399.4849

>  <Cat> (555)
S8963

>  <Name> (555)
HLM006474

>  <Synonyms> (555)
N/A

>  <Target> (555)
CDK

>  <Form> (555)
Free Base

>  <CAS> (555)
353519-63-8

>  <URL> (555)
http://www.selleckchem.com/products/hlm006474.html

$$$$

csChFnd80/08042311042D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
 13  8  2  0  0  0  0
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 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
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 12 21  1  0  0  0  0
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M  END
>  <Mol_ID> (556)
6811

>  <Formula> (556)
C18H18ClN5O3

>  <MolWeight> (556)
387.82022

>  <Cat> (556)
S8995

>  <Name> (556)
BAY 2416964

>  <Synonyms> (556)
N/A

>  <Target> (556)
AhR

>  <Form> (556)
Free Base

>  <CAS> (556)
2242464-44-2

>  <URL> (556)
http://www.selleckchem.com/products/bay-2416964.html

$$$$

csChFnd80/08042311042D

 22 24  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  7  1  0  0  0  0
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 10 11  2  0  0  0  0
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 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
M  END
>  <Mol_ID> (557)
6829

>  <Formula> (557)
C16H11N3O3

>  <MolWeight> (557)
293.27684

>  <Cat> (557)
S6784

>  <Name> (557)
STAT5-IN-1

>  <Synonyms> (557)
N/A

>  <Target> (557)
STAT

>  <Form> (557)
Free Base

>  <CAS> (557)
285986-31-4

>  <URL> (557)
http://www.selleckchem.com/products/stat-in-1.html

$$$$

csChFnd80/08042311042D

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    0.3600    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0557    3.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4557    3.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6163    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 28  2  0  0  0  0
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  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 14  1  0  0  0  0
 10 18  2  0  0  0  0
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 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 26  1  0  0  0  0
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 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (558)
6830

>  <Formula> (558)
C25H20N2O2

>  <MolWeight> (558)
380.4385

>  <Cat> (558)
S6785

>  <Name> (558)
DIM-C-pPhCO2Me

>  <Synonyms> (558)
N/A

>  <Target> (558)
Nur77

>  <Form> (558)
Free Base

>  <CAS> (558)
151358-48-4

>  <URL> (558)
http://www.selleckchem.com/products/dim-c-pphco2me.html

$$$$

csChFnd80/08042311042D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   11.4224    1.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (559)
6831

>  <Formula> (559)
C17H11BrFN3O2

>  <MolWeight> (559)
388.1905432

>  <Cat> (559)
S6786

>  <Name> (559)
ERK5-IN-2

>  <Synonyms> (559)
N/A

>  <Target> (559)
ERK

>  <Form> (559)
Free Base

>  <CAS> (559)
1888305-96-1

>  <URL> (559)
http://www.selleckchem.com/products/erk5-in-2.html

$$$$

csChFnd80/08042311042D

 26 30  0  0  0  0  0  0  0  0999 V2000
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    6.9620    4.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9625    2.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3677    2.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  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 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 11 16  2  0  0  0  0
  7 10  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 17 25  1  0  0  0  0
 20 25  2  0  0  0  0
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  4  7  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (560)
6839

>  <Formula> (560)
C23H18N2O

>  <MolWeight> (560)
338.40182

>  <Cat> (560)
S6799

>  <Name> (560)
DIM-C-pPhOH

>  <Synonyms> (560)
C-DIM8, CDIM8

>  <Target> (560)
Nur77

>  <Form> (560)
Free Base

>  <CAS> (560)
151358-47-3

>  <URL> (560)
http://www.selleckchem.com/products/dim-c-pphoh.html

$$$$

csChFnd80/08042311042D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 10 15  1  0  0  0  0
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 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (561)
6861

>  <Formula> (561)
C21H16ClFN2O3S

>  <MolWeight> (561)
430.8797432

>  <Cat> (561)
S8954

>  <Name> (561)
STING agonist-1 (G10)

>  <Synonyms> (561)
N/A

>  <Target> (561)
IFN,STING

>  <Form> (561)
Free Base

>  <CAS> (561)
702662-50-8

>  <URL> (561)
http://www.selleckchem.com/products/sting-agonist-1-g10.html

$$$$

csChFnd80/08042311042D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
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  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
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 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (562)
6865

>  <Formula> (562)
C19H18N4O4

>  <MolWeight> (562)
366.37062

>  <Cat> (562)
S0103

>  <Name> (562)
ML327

>  <Synonyms> (562)
N/A

>  <Target> (562)
Apoptosis related,Myc

>  <Form> (562)
Free Base

>  <CAS> (562)
1883510-31-3

>  <URL> (562)
http://www.selleckchem.com/products/ml327.html

$$$$

csChFnd80/08042311042D

 20 21  0  0  0  0  0  0  0  0999 V2000
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AhR

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688348-33-6

>  <URL> (563)
http://www.selleckchem.com/products/cay10465.html

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6873

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C17H19N3O2

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PRMT

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1624117-53-8

>  <URL> (564)
http://www.selleckchem.com/products/xy1.html

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6877

>  <Formula> (565)
C14H13F3N2O2S

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330.3254296

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S0276

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N/A

>  <Target> (565)
Androgen Receptor

>  <Form> (565)
Free Base

>  <CAS> (565)
1539314-06-1

>  <URL> (565)
http://www.selleckchem.com/products/gsk-2881078.html

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TGF-beta/Smad

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Free Base

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100874-08-6

>  <URL> (566)
http://www.selleckchem.com/products/sb-4.html

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csChFnd80/08042311042D

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6915

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SMYD

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432529-82-3

>  <URL> (567)
http://www.selleckchem.com/products/bcl-121.html

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 15 25  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (568)
6935

>  <Formula> (568)
C15H12F4N4O2

>  <MolWeight> (568)
356.2749928

>  <Cat> (568)
S8885

>  <Name> (568)
UT-34

>  <Synonyms> (568)
N/A

>  <Target> (568)
Androgen Receptor

>  <Form> (568)
Free Base

>  <CAS> (568)
2168525-92-4

>  <URL> (568)
http://www.selleckchem.com/products/ut-34.html

$$$$

csChFnd80/08042311042D

 26 27  0  0  0  0  0  0  0  0999 V2000
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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 N   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
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    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
   12.1244    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4751    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.4751    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  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
 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
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (569)
6949

>  <Formula> (569)
C16H10ClF6NO2

>  <MolWeight> (569)
397.6995192

>  <Cat> (569)
S0094

>  <Name> (569)
SR 0987

>  <Synonyms> (569)
N/A

>  <Target> (569)
Interleukins,PD-1/PD-L1,ROR

>  <Form> (569)
free base

>  <CAS> (569)
303126-97-8

>  <URL> (569)
http://www.selleckchem.com/products/sr0987.html

$$$$

csChFnd80/08042311042D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    5.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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 17  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (570)
6952

>  <Formula> (570)
C14H20ClNO2

>  <MolWeight> (570)
269.7671

>  <Cat> (570)
S0116

>  <Name> (570)
Piperoxan hydrochloride

>  <Synonyms> (570)
Benodaine, Fourneau 933, F933, DL-Piperoxan

>  <Target> (570)
Adrenergic Receptor

>  <Form> (570)
hydrochloride

>  <CAS> (570)
135-87-5

>  <URL> (570)
http://www.selleckchem.com/products/piperoxan-hydrochloride.html

$$$$

csChFnd80/08042311042D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.0535    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8109    9.7651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    9.7924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817   10.0835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450    7.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    8.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   10.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2911   12.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 19  1  0  0  0  0
  2 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (571)
6974

>  <Formula> (571)
C21H19N3O2S2

>  <MolWeight> (571)
409.52446

>  <Cat> (571)
S0294

>  <Name> (571)
HSF1A

>  <Synonyms> (571)
N/A

>  <Target> (571)
HSP (HSP90)

>  <Form> (571)
free base

>  <CAS> (571)
1196723-93-9

>  <URL> (571)
http://www.selleckchem.com/products/hsf1a.html

$$$$

csChFnd80/08042311042D

 40 42  0  0  0  0  0  0  0  0999 V2000
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    4.4145    4.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    3.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999    2.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3523    2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    3.5953    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.8907    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8806    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4655    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4554    4.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8077    4.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1801    7.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5177    6.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8800    7.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2323    8.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5934    9.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5746    7.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6626    6.6916    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8367    7.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4744    8.8064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6409    8.2611    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4462    6.4524    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8935    8.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9067    9.8112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8413    7.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024    9.0862    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
  1 12  1  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
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 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  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
 30 33  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  3  0  0  0  0
 22 39  1  0  0  0  0
 39 40  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (572)
6986

>  <Formula> (572)
C23H13F9N4O3S

>  <MolWeight> (572)
596.4249488

>  <Cat> (572)
S0407

>  <Name> (572)
XCT790

>  <Synonyms> (572)
Compound 12

>  <Target> (572)
Apoptosis related,Estrogen/progestogen Receptor

>  <Form> (572)
free base

>  <CAS> (572)
725247-18-7

>  <URL> (572)
http://www.selleckchem.com/products/xct-790.html

$$$$

csChFnd80/08042311042D

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    2.7951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1903    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8903    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2903    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9903    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3903    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3903    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0878    0.0042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.4854    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4854    3.8249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4854    1.0249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8854    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927    6.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 17 30  2  0  0  0  0
  7  8  3  0  0  0  0
M  END
>  <Mol_ID> (573)
6989

>  <Formula> (573)
C21H13ClF3N3O2

>  <MolWeight> (573)
431.7950296

>  <Cat> (573)
S0445

>  <Name> (573)
SC-43

>  <Synonyms> (573)
N/A

>  <Target> (573)
Apoptosis related,phosphatase,STAT

>  <Form> (573)
free base

>  <CAS> (573)
1400989-25-4

>  <URL> (573)
http://www.selleckchem.com/products/sc-43.html

$$$$

csChFnd80/08042311042D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    8.3888    4.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9582    3.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1353    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7429    2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735    3.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    4.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    3.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    4.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    5.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    6.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    5.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  1 13  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
  1 14  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  5 20  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <Mol_ID> (574)
6995

>  <Formula> (574)
C21H24N2O2

>  <MolWeight> (574)
336.42746

>  <Cat> (574)
S0507

>  <Name> (574)
CBL0137

>  <Synonyms> (574)
Curaxin-137, CBL-C137, CBLC137

>  <Target> (574)
NF-¦ÊB,p53

>  <Form> (574)
free base

>  <CAS> (574)
1197996-80-7

>  <URL> (574)
http://www.selleckchem.com/products/cbl-0137.html

$$$$

csChFnd80/08042311042D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   19.7838    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9963    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2087    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9963    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10  1  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (575)
7002

>  <Formula> (575)
C23H40N2O3

>  <MolWeight> (575)
392.5753

>  <Cat> (575)
S0752

>  <Name> (575)
AUDA

>  <Synonyms> (575)
N/A

>  <Target> (575)
Epoxide Hydrolase,Interleukins,MMP,p38 MAPK,TGF-beta/Smad,TNF-alpha

>  <Form> (575)
free base

>  <CAS> (575)
479413-70-2

>  <URL> (575)
http://www.selleckchem.com/products/auda.html

$$$$

csChFnd80/08042311042D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    1.6061    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   10.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9726    5.0752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831    8.3197    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.7613    7.4909    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2824    8.8065    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0142   11.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
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  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (576)
7007

>  <Formula> (576)
C15H13Cl2NO3

>  <MolWeight> (576)
326.17462

>  <Cat> (576)
S0790

>  <Name> (576)
CADD522

>  <Synonyms> (576)
N/A

>  <Target> (576)
RUNX

>  <Form> (576)
free base

>  <CAS> (576)
199735-88-1

>  <URL> (576)
http://www.selleckchem.com/products/cadd522.html

$$$$

csChFnd80/08042311042D

 35 37  0  0  0  0  0  0  0  0999 V2000
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   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (577)
7008

>  <Formula> (577)
C28H29NO6

>  <MolWeight> (577)
475.53296

>  <Cat> (577)
S0818

>  <Name> (577)
STAT3-IN-1

>  <Synonyms> (577)
N/A

>  <Target> (577)
STAT

>  <Form> (577)
free base

>  <CAS> (577)
2059952-75-7

>  <URL> (577)
http://www.selleckchem.com/products/stat3-in-1.html

$$$$

csChFnd80/08042311042D

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.1523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    5.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    7.3849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8101    8.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    7.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    9.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    8.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    7.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5380    6.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3316    6.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    8.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4162    6.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    8.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9287    6.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    8.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  1 30  1  1  0  0  0
 10 31  1  1  0  0  0
  9 32  1  1  0  0  0
 12 33  1  1  0  0  0
 21 34  1  1  0  0  0
  2 35  1  6  0  0  0
  5 36  1  6  0  0  0
 11 37  1  6  0  0  0
 17 38  1  6  0  0  0
 21 39  1  6  0  0  0
 16 40  1  6  0  0  0
M  END
>  <Mol_ID> (578)
7014

>  <Formula> (578)
C30H48O7

>  <MolWeight> (578)
520.69792

>  <Cat> (578)
S0949

>  <Name> (578)
Cucurbitacin IIb

>  <Synonyms> (578)
CuIIb, Dihydrocucurbitacin F, 25-deacetyl hemslecin A

>  <Target> (578)
Apoptosis related,ERK,I¦ÊB/IKK,JNK,NF-¦ÊB,STAT,TNF-alpha

>  <Form> (578)
free base

>  <CAS> (578)
50298-90-3

>  <URL> (578)
http://www.selleckchem.com/products/curcubitacin-iib.html

$$$$

csChFnd80/08042311042D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.4124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 15 17  1  0  0  0  0
 20 23  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Mol_ID> (579)
7019

>  <Formula> (579)
C18H21N3OS

>  <MolWeight> (579)
327.44384

>  <Cat> (579)
S2176

>  <Name> (579)
Tenovin-3

>  <Synonyms> (579)
N/A

>  <Target> (579)
p53,Sirtuin

>  <Form> (579)
free base

>  <CAS> (579)
1011301-27-1

>  <URL> (579)
http://www.selleckchem.com/products/tenovin-3.html

$$$$

csChFnd80/08042311042D

 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> (580)
7024

>  <Formula> (580)
C10H14O

>  <MolWeight> (580)
150.21756

>  <Cat> (580)
S3205

>  <Name> (580)
Perillaldehyde

>  <Synonyms> (580)
Perilladehyde, Perillal, PAE, PA

>  <Target> (580)
AhR,CCR,Nrf2,ROS

>  <Form> (580)
free base

>  <CAS> (580)
18031-40-8

>  <URL> (580)
http://www.selleckchem.com/products/perillaldehyde.html

$$$$

csChFnd80/08042311042D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4250    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  8  2  1  1  0  0  0
  9  3  1  6  0  0  0
 10  4  1  1  0  0  0
 11  5  1  6  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (581)
7034

>  <Formula> (581)
C7H14O6

>  <MolWeight> (581)
194.18246

>  <Cat> (581)
S3223

>  <Name> (581)
L-Quebrachitol

>  <Synonyms> (581)
L-QCT

>  <Target> (581)
NF-¦ÊB,RUNX,TGF-beta/Smad,Wnt/beta-catenin

>  <Form> (581)
free base

>  <CAS> (581)
642-38-6

>  <URL> (581)
http://www.selleckchem.com/products/l-quebrachitol.html

$$$$

csChFnd80/08042311042D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (582)
7045

>  <Formula> (582)
C18H20O5

>  <MolWeight> (582)
316.3484

>  <Cat> (582)
S3242

>  <Name> (582)
Loureirin B

>  <Synonyms> (582)
LB, LrB

>  <Target> (582)
Calcium Channel,ERK,JNK,PAI-1,Potassium Channel

>  <Form> (582)
free base

>  <CAS> (582)
119425-90-0

>  <URL> (582)
http://www.selleckchem.com/products/loureirin-b.html

$$$$

csChFnd80/08042311042D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (583)
7056

>  <Formula> (583)
C16H12O4

>  <MolWeight> (583)
268.26408

>  <Cat> (583)
S3256

>  <Name> (583)
Tectochrysin

>  <Synonyms> (583)
Techtochrysin, NSC 80687

>  <Target> (583)
Apoptosis related,NF-¦ÊB

>  <Form> (583)
free base

>  <CAS> (583)
520-28-5

>  <URL> (583)
http://www.selleckchem.com/products/tectochrysin.html

$$$$

csChFnd80/08042311042D

 42 46  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    9.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   11.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6911   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786   13.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993   13.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   14.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   13.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  1  0  0  0
  3  9  1  1  0  0  0
  6 10  1  6  0  0  0
  2 11  1  6  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
  7 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  1  0  0  0
 33 32  1  1  0  0  0
 35 40  1  6  0  0  0
 37 41  1  6  0  0  0
 38 42  1  6  0  0  0
M  END
>  <Mol_ID> (584)
7065

>  <Formula> (584)
C27H30O15

>  <MolWeight> (584)
594.5181

>  <Cat> (584)
S3267

>  <Name> (584)
Kaempferol-3-O-rutinoside

>  <Synonyms> (584)
Nicotiflorin, Nikotoflorin, Kaempferol 3-O-¦Â-rutinoside

>  <Target> (584)
Apoptosis related,Bcl-2,Caspase,JAK,STAT

>  <Form> (584)
free base

>  <CAS> (584)
17650-84-9

>  <URL> (584)
http://www.selleckchem.com/products/kaempferol-3-o-rutinoside.html

$$$$

csChFnd80/08042311042D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.7791    4.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    7.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    6.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.0655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    5.7655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    3.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    5.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    1.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670    1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  5  2  1  6  0  0  0
  6  3  1  1  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (585)
7072

>  <Formula> (585)
C12H16O4

>  <MolWeight> (585)
224.25304

>  <Cat> (585)
S3275

>  <Name> (585)
Senkyunolide I

>  <Synonyms> (585)
SEI, SENI

>  <Target> (585)
Apoptosis related,Bcl-2,Caspase,ERK,Nrf2

>  <Form> (585)
free base

>  <CAS> (585)
94596-28-8

>  <URL> (585)
http://www.selleckchem.com/products/senkyunolide-i.html

$$$$

csChFnd80/08042311042D

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3119    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5223    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7328    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9432    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1536    4.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3660    4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5785    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552    6.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  6  0  0  0
M  END
>  <Mol_ID> (586)
7086

>  <Formula> (586)
C17H24O2

>  <MolWeight> (586)
260.37126

>  <Cat> (586)
S3292

>  <Name> (586)
Falcarindiol

>  <Synonyms> (586)
FAD, (3R,8S)-Falcarindiol, FaDOH

>  <Target> (586)
ERK,Interleukins,JNK,NOS,STAT,TNF-alpha

>  <Form> (586)
free base

>  <CAS> (586)
225110-25-8

>  <URL> (586)
http://www.selleckchem.com/products/falcarindiol.html

$$$$

csChFnd80/08042311042D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (587)
7088

>  <Formula> (587)
C16H17NO3

>  <MolWeight> (587)
271.31108

>  <Cat> (587)
S3294

>  <Name> (587)
Demethyl-Coclaurine

>  <Synonyms> (587)
Higenamine, Norcoclaurine

>  <Target> (587)
Adrenergic Receptor,Akt,Apoptosis related,PI3K

>  <Form> (587)
free base

>  <CAS> (587)
5843-65-2

>  <URL> (587)
http://www.selleckchem.com/products/demethyl-coclaurine.html

$$$$

csChFnd80/08042311042D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (588)
7093

>  <Formula> (588)
C19H18NO4+

>  <MolWeight> (588)
324.35052

>  <Cat> (588)
S3299

>  <Name> (588)
Demethyleneberberine

>  <Synonyms> (588)
DMB

>  <Target> (588)
AMPK,Interleukins,NF-¦ÊB,Peroxidases,TNF-alpha

>  <Form> (588)
free base

>  <CAS> (588)
25459-91-0

>  <URL> (588)
http://www.selleckchem.com/products/demethyleneberberine.html

$$$$

csChFnd80/08042311042D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.6645   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6645   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   10.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   12.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   14.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4521   12.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    8.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    7.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    6.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    4.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2396    3.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2396    2.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4563    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6730    2.3880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6730    3.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8854    4.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609    2.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8854    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7608    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    5.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    5.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    5.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653    7.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    7.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    6.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    4.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    3.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 13  1  1  0  0  0
 19 20  1  1  0  0  0
 16 21  1  1  0  0  0
 18 22  1  6  0  0  0
 16 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (589)
7095

>  <Formula> (589)
C25H24O12

>  <MolWeight> (589)
516.45086

>  <Cat> (589)
S3301

>  <Name> (589)
Cynarin

>  <Synonyms> (589)
Cynarine

>  <Target> (589)
CD markers,Glutathione,Nrf2,ROS

>  <Form> (589)
free base

>  <CAS> (589)
30964-13-7

>  <URL> (589)
http://www.selleckchem.com/products/cynarin.html

$$$$

csChFnd80/08042311042D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2205    0.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7168    2.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    4.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1934    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    0.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7934    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0795    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    2.1058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8670    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  9  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (590)
7105

>  <Formula> (590)
C9H10N2O5

>  <MolWeight> (590)
226.1861

>  <Cat> (590)
S6345

>  <Name> (590)
3-Nitro-L-tyrosine

>  <Synonyms> (590)
3-NT, N-Tyr, MNT

>  <Target> (590)
Adrenergic Receptor

>  <Form> (590)
free base

>  <CAS> (590)
621-44-3

>  <URL> (590)
http://www.selleckchem.com/products/3-nitro-l-tyrosine.html

$$$$

csChFnd80/08042311042D

 29 30  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
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   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
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    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
   18.1865    2.8000    0.0000 O   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
    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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    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  1  0  0  0  0
 12 18  1  0  0  0  0
  7 10  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
>  <Mol_ID> (591)
7108

>  <Formula> (591)
C23H24O6

>  <MolWeight> (591)
396.43306

>  <Cat> (591)
S6630

>  <Name> (591)
Dimethylcurcumin (ASC-J9)

>  <Synonyms> (591)
Dimethyl curcumin, ASCJ 9, GO-Y025

>  <Target> (591)
Androgen Receptor

>  <Form> (591)
free base

>  <CAS> (591)
52328-98-0

>  <URL> (591)
http://www.selleckchem.com/products/dimethylcurcumin-asc-j9.html

$$$$

csChFnd80/08042311042D

 37 39  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
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   13.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   14.6733    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 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
 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  2  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 22 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 22  1  0  0  0  0
 25 33  1  0  0  0  0
 24 34  1  0  0  0  0
 30 35  1  0  0  0  0
 29 36  1  0  0  0  0
M  END
>  <Mol_ID> (592)
7120

>  <Formula> (592)
C28H23Cl5N2O2

>  <MolWeight> (592)
596.75942

>  <Cat> (592)
S6851

>  <Name> (592)
RA-190

>  <Synonyms> (592)
N/A

>  <Target> (592)
Autophagy,p53,Proteasome

>  <Form> (592)
free base

>  <CAS> (592)
1617495-03-0

>  <URL> (592)
http://www.selleckchem.com/products/ra-190.html

$$$$

csChFnd80/08042311042D

 27 31  0  0  0  0  0  0  0  0999 V2000
   12.5734    4.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2734    5.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6403    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7976    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5150    3.3629    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1859    4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6165    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3630    5.3894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745    3.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745    4.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    5.1910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283    5.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    2.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    3.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7477    6.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1389    6.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9706    5.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4115    3.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0204    3.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  9 18  2  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 19 25  2  0  0  0  0
 20 25  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 26 27  3  0  0  0  0
 19 26  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (593)
7132

>  <Formula> (593)
C20H11N5OS

>  <MolWeight> (593)
369.39924

>  <Cat> (593)
S6882

>  <Name> (593)
HI-TOPK-032

>  <Synonyms> (593)
N/A

>  <Target> (593)
Apoptosis related,Caspase,ERK,p53,PARP,TOPK

>  <Form> (593)
free base

>  <CAS> (593)
487020-03-1

>  <URL> (593)
http://www.selleckchem.com/products/hi-topk-032.html

$$$$

csChFnd80/08042311042D

 26 28  0  0  0  0  0  0  0  0999 V2000
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    6.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    7.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  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
    0.0000    3.5000    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
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 25  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 16 24  1  0  0  0  0
 15 16  1  0  0  0  0
 12 15  1  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (594)
7137

>  <Formula> (594)
C15H13F3N6O2

>  <MolWeight> (594)
366.2979296

>  <Cat> (594)
S6893

>  <Name> (594)
PIN1 inhibitor API-1

>  <Synonyms> (594)
N/A

>  <Target> (594)
DNA/RNA Synthesis

>  <Form> (594)
free base

>  <CAS> (594)
680622-70-2

>  <URL> (594)
http://www.selleckchem.com/products/pin1-inhibitor-api-1.html

$$$$

csChFnd80/08042311042D

 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
    8.6019    4.6326    0.0000 C   0  0  2  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
    3.6331    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
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    9.9542    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1666    4.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3791    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5915    4.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1666    2.8950    0.0000 O   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
   10.5818    6.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    6.3473    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
  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
 10 18  1  6  0  0  0
 11 19  1  6  0  0  0
  5 20  1  1  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 17 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 31  2  0  0  0  0
  2 32  2  0  0  0  0
M  END
>  <Mol_ID> (595)
7139

>  <Formula> (595)
C24H34O5

>  <MolWeight> (595)
402.52376

>  <Cat> (595)
S6896

>  <Name> (595)
Clascoterone

>  <Synonyms> (595)
Winlevi, Cortexolone 17 alpha-propionate, Cortexolone 17¦Á-propionate, CB-03-01

>  <Target> (595)
Androgen Receptor

>  <Form> (595)
free base

>  <CAS> (595)
19608-29-8

>  <URL> (595)
http://www.selleckchem.com/products/clascoterone.html

$$$$

csChFnd80/08042311042D

 27 30  0  0  0  0  0  0  0  0999 V2000
    5.8638    1.6944    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    6.7052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8642    0.2815    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    3.8225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636    0.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2824    1.6789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775    5.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074    4.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4980    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5095    3.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940    3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0721    2.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074    5.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7063    1.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520    2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1630    6.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9831    2.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636    1.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    8.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    2.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9869    8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9271    1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2356    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8857    4.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    1.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    4.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 24  3  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 25  2  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (596)
7140

>  <Formula> (596)
C20H12N2OS4

>  <MolWeight> (596)
424.58208

>  <Cat> (596)
S6898

>  <Name> (596)
RCM-1

>  <Synonyms> (596)
Robert Costa Memorial drug-1

>  <Target> (596)
FOXM1,Interleukins,STAT,Wnt/beta-catenin

>  <Form> (596)
free base

>  <CAS> (596)
339163-65-4

>  <URL> (596)
http://www.selleckchem.com/products/rcm-1.html

$$$$

csChFnd80/08042311042D

 40 43  0  0  0  0  0  0  0  0999 V2000
    3.3641   11.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4263    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4263    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6388    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (597)
7161

>  <Formula> (597)
C26H16ClF9N2O2

>  <MolWeight> (597)
594.8560688

>  <Cat> (597)
S8905

>  <Name> (597)
MYCi361

>  <Synonyms> (597)
NUCC-0196361

>  <Target> (597)
Myc

>  <Form> (597)
free base

>  <CAS> (597)
2289690-31-7

>  <URL> (597)
http://www.selleckchem.com/products/myci361.html

$$$$

csChFnd80/08042311042D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (598)
7162

>  <Formula> (598)
C25H16Cl2F6N2O2

>  <MolWeight> (598)
561.3031592

>  <Cat> (598)
S8906

>  <Name> (598)
MYCi975

>  <Synonyms> (598)
NUCC-0200975

>  <Target> (598)
Myc

>  <Form> (598)
free base

>  <CAS> (598)
2289691-01-4

>  <URL> (598)
http://www.selleckchem.com/products/myci975.html

$$$$

csChFnd80/08042311042D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  2  6  1  0  0  0  0
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M  END
>  <Mol_ID> (599)
7211

>  <Formula> (599)
C23H26N4O

>  <MolWeight> (599)
374.47874

>  <Cat> (599)
S0533

>  <Name> (599)
TLX agonist 1

>  <Synonyms> (599)
CCRP2, SUN23314

>  <Target> (599)
Others

>  <Form> (599)
Free Base

>  <CAS> (599)
958323-31-4

>  <URL> (599)
https://www.selleckchem.com/products/tlx-agonist-1.html

$$$$

csChFnd80/08042311042D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (600)
7218

>  <Formula> (600)
C20H18ClN3O6

>  <MolWeight> (600)
431.82642

>  <Cat> (600)
S0729

>  <Name> (600)
TP0463518

>  <Synonyms> (600)
N/A

>  <Target> (600)
HIF

>  <Form> (600)
Free Base

>  <CAS> (600)
1558021-37-6

>  <URL> (600)
https://www.selleckchem.com/products/tp0463518.html

$$$$

csChFnd80/08042311042D

 23 25  0  0  0  0  0  0  0  0999 V2000
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   11.7069    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3069    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2195    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7324    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 14  2  0  0  0  0
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  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 21  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  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 20  2  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (601)
7291

>  <Formula> (601)
C16H12N2O4S

>  <MolWeight> (601)
328.34248

>  <Cat> (601)
S0145

>  <Name> (601)
ML329

>  <Synonyms> (601)
N/A

>  <Target> (601)
Others

>  <Form> (601)
Free Base

>  <CAS> (601)
19992-50-8

>  <URL> (601)
https://www.selleckchem.com/products/ml329.html

$$$$

csChFnd80/08042311042D

 27 31  0  0  0  0  0  0  0  0999 V2000
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    3.7497    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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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
    6.5863    3.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5135    5.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9446    5.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    7.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    6.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    9.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  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
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (602)
7295

>  <Formula> (602)
C24H20N2O

>  <MolWeight> (602)
352.4284

>  <Cat> (602)
S0149

>  <Name> (602)
C-DIM5

>  <Synonyms> (602)
DIM-C-pPhOCH3

>  <Target> (602)
Apoptosis related,Nur77

>  <Form> (602)
Free Base

>  <CAS> (602)
33985-68-1

>  <URL> (602)
https://www.selleckchem.com/products/c-dim5.html

$$$$

csChFnd80/08042311042D

 19 20  0  0  0  0  0  0  0  0999 V2000
   12.1301    6.9983    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    4.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6295    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6294    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4224    2.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9185    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 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> (603)
7299

>  <Formula> (603)
C16H15ClO2

>  <MolWeight> (603)
274.7421

>  <Cat> (603)
S0155

>  <Name> (603)
PDM-11

>  <Synonyms> (603)
N/A

>  <Target> (603)
AhR

>  <Form> (603)
Free Base

>  <CAS> (603)
1032508-03-4

>  <URL> (603)
https://www.selleckchem.com/products/pdm11.html

$$$$

csChFnd80/08042311042D

 25 29  0  0  0  0  0  0  0  0999 V2000
    3.6472    6.2794    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171   10.1666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315    6.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986    7.4060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7314    4.9226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    7.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    7.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    8.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    8.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9315    2.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    9.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2315    1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3542   10.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3897    2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9411    0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1285    1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3993    0.0000    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 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  2  0  0  0  0
 13 16  2  0  0  0  0
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 13 20  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (604)
7314

>  <Formula> (604)
C19H11N3OS2

>  <MolWeight> (604)
361.44014

>  <Cat> (604)
S0289

>  <Name> (604)
KIN1148

>  <Synonyms> (604)
N/A

>  <Target> (604)
IFN,Influenza Virus

>  <Form> (604)
Free Base

>  <CAS> (604)
1428729-56-9

>  <URL> (604)
https://www.selleckchem.com/products/kin1148.html

$$$$

csChFnd80/08042311042D

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.0545    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6644    1.5067    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    8.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    3.9923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    5.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    7.8651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    9.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    6.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4896    3.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    7.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8595    3.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943    1.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (605)
7331

>  <Formula> (605)
C15H12Cl2N4O

>  <MolWeight> (605)
335.18798

>  <Cat> (605)
S0454

>  <Name> (605)
Adjudin

>  <Synonyms> (605)
AF-2364

>  <Target> (605)
Chloride Channel,ERK,NF-¦ÊB

>  <Form> (605)
Free Base

>  <CAS> (605)
252025-52-8

>  <URL> (605)
https://www.selleckchem.com/products/adjudin.html

$$$$

csChFnd80/08042311042D

 26 30  0  0  0  0  0  0  0  0999 V2000
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  2 23  1  0  0  0  0
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  7 12  2  0  0  0  0
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  9 11  1  0  0  0  0
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 10 11  1  0  0  0  0
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 14 15  1  0  0  0  0
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 18 20  1  0  0  0  0
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M  END
>  <Mol_ID> (606)
7346

>  <Formula> (606)
C20H11N3O3

>  <MolWeight> (606)
341.31964

>  <Cat> (606)
S0781

>  <Name> (606)
IQ 3

>  <Synonyms> (606)
N/A

>  <Target> (606)
Interleukins,JNK,NF-¦ÊB,TNF-alpha

>  <Form> (606)
Free Base

>  <CAS> (606)
312538-03-7

>  <URL> (606)
https://www.selleckchem.com/products/iq-3.html

$$$$

csChFnd80/08042311042D

 30 31  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
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 10 12  1  0  0  0  0
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 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
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 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (607)
7351

>  <Formula> (607)
C23H29NO6

>  <MolWeight> (607)
415.47946

>  <Cat> (607)
S0812

>  <Name> (607)
SR59230A

>  <Synonyms> (607)
N/A

>  <Target> (607)
Adrenergic Receptor

>  <Form> (607)
Free Base

>  <CAS> (607)
174689-39-5

>  <URL> (607)
https://www.selleckchem.com/products/sr59230a.html

$$$$

csChFnd80/08042311042D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  4  8  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
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>  <Mol_ID> (608)
7366

>  <Formula> (608)
C20H25ClN4O2

>  <MolWeight> (608)
388.8911

>  <Cat> (608)
S0989

>  <Name> (608)
ML-180

>  <Synonyms> (608)
SR1848

>  <Target> (608)
Others

>  <Form> (608)
Free Base

>  <CAS> (608)
863588-32-3

>  <URL> (608)
https://www.selleckchem.com/products/ml-180.html

$$$$

csChFnd80/08042311042D

 16 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (609)
7373

>  <Formula> (609)
C13H8O3

>  <MolWeight> (609)
212.20082

>  <Cat> (609)
S1321

>  <Name> (609)
Urolithin B

>  <Synonyms> (609)
N/A

>  <Target> (609)
Akt,AMPK,ERK,I¦ÊB/IKK,JNK,NF-¦ÊB

>  <Form> (609)
Free Base

>  <CAS> (609)
1139-83-9

>  <URL> (609)
https://www.selleckchem.com/products/urolithin-b.html

$$$$

csChFnd80/08042311042D

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7377

>  <Formula> (610)
C35H36F3N3O4

>  <MolWeight> (610)
619.6732496

>  <Cat> (610)
S2798

>  <Name> (610)
GW6471

>  <Synonyms> (610)
N/A

>  <Target> (610)
PPAR

>  <Form> (610)
Free Base

>  <CAS> (610)
880635-03-0 (436159-64-7 deprecated)

>  <URL> (610)
https://www.selleckchem.com/products/gw6471.html

$$$$

csChFnd80/08042311042D

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  8 13  1  0  0  0  0
 12 14  2  0  0  0  0
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M  END
>  <Mol_ID> (611)
7379

>  <Formula> (611)
C18H16O3S

>  <MolWeight> (611)
312.38284

>  <Cat> (611)
S2937

>  <Name> (611)
SYP-5

>  <Synonyms> (611)
N/A

>  <Target> (611)
HIF

>  <Form> (611)
Free Base

>  <CAS> (611)
1384268-04-5

>  <URL> (611)
https://www.selleckchem.com/products/syp-5.html

$$$$

csChFnd80/08042311042D

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M  END
>  <Mol_ID> (612)
7516

>  <Formula> (612)
C24H25N7

>  <MolWeight> (612)
411.5022

>  <Cat> (612)
S6926

>  <Name> (612)
GNF351

>  <Synonyms> (612)
N/A

>  <Target> (612)
AhR

>  <Form> (612)
Free Base

>  <CAS> (612)
1227634-69-6

>  <URL> (612)
https://www.selleckchem.com/products/gnf351.html

$$$$

csChFnd80/08042311042D

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  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (613)
7526

>  <Formula> (613)
C22H14FN5

>  <MolWeight> (613)
367.3784632

>  <Cat> (613)
S6963

>  <Name> (613)
APTO-253

>  <Synonyms> (613)
LOR-253, LT-253

>  <Target> (613)
Apoptosis related,KLF,Myc,p21

>  <Form> (613)
Free Base

>  <CAS> (613)
916151-99-0

>  <URL> (613)
https://www.selleckchem.com/products/apto-253.html

$$$$

csChFnd80/08042311042D

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1672662-14-4

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2416417-65-5

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1262132-81-9

>  <URL> (616)
https://www.selleckchem.com/products/enarodustat.html

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CLN

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Beta Amyloid,STAT

>  <Form> (617)
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867021-83-8

>  <URL> (617)
https://www.selleckchem.com/products/colivelin.html

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>  <Formula> (618)
C25H29NO4S

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>  <Cat> (618)
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>  <Synonyms> (618)
Lipaglyn, ZYH1

>  <Target> (618)
PPAR

>  <Form> (618)
Free Base

>  <CAS> (618)
495399-09-2

>  <URL> (618)
https://www.selleckchem.com/products/saroglitazar.html

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    0.0000    3.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6900    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  2  0  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  2  0  0  0  0
  7 25  2  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 23  1  0  0  0  0
  9 31  2  0  0  0  0
M  END
>  <Mol_ID> (619)
7545

>  <Formula> (619)
C22H23N3O5S

>  <MolWeight> (619)
441.50012

>  <Cat> (619)
S9677

>  <Name> (619)
NCGC00378430

>  <Synonyms> (619)
N/A

>  <Target> (619)
Others

>  <Form> (619)
Free Base

>  <CAS> (619)
920650-00-6

>  <URL> (619)
https://www.selleckchem.com/products/ncgc00378430.html

$$$$

csChFnd80/08042311042D

 23 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  1 13  1  0  0  0  0
 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> (620)
7547

>  <Formula> (620)
C19H12N2O

>  <MolWeight> (620)
284.31138

>  <Cat> (620)
S9682

>  <Name> (620)
FICZ

>  <Synonyms> (620)
6-Formylindolo[3,2-b]carbazole

>  <Target> (620)
AhR

>  <Form> (620)
Free Base

>  <CAS> (620)
172922-91-7

>  <URL> (620)
https://www.selleckchem.com/products/ficz.html

$$$$

csChFnd80/08042311042D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    3.4325    0.6927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.0000    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
  8  9  1  0  0  0  0
  1  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
  8 10  1  0  0  0  0
  3 13  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
 14 18  1  0  0  0  0
  5 14  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
 12 19  1  0  0  0  0
  7 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <Mol_ID> (621)
7549

>  <Formula> (621)
C19H11F4N3OS2

>  <MolWeight> (621)
437.4337528

>  <Cat> (621)
S9689

>  <Name> (621)
FDI-6

>  <Synonyms> (621)
NCGC00099374

>  <Target> (621)
FOXM1

>  <Form> (621)
Free Base

>  <CAS> (621)
313380-27-7

>  <URL> (621)
https://www.selleckchem.com/products/fdi-6.html

$$$$

csChFnd80/08042311042D

 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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  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4 20  2  0  0  0  0
  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
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 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> (622)
7552

>  <Formula> (622)
C16H16N2O6

>  <MolWeight> (622)
332.30804

>  <Cat> (622)
S9699

>  <Name> (622)
Desidustat

>  <Synonyms> (622)
ZYAN1, ZYAN1-1001

>  <Target> (622)
HIF

>  <Form> (622)
Free Base

>  <CAS> (622)
1616690-16-4

>  <URL> (622)
https://www.selleckchem.com/products/desidustat.html

$$$$

csChFnd80/08042311042D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
  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> (623)
7553

>  <Formula> (623)
C17H18O2

>  <MolWeight> (623)
254.32362

>  <Cat> (623)
S9700

>  <Name> (623)
Tapinarof

>  <Synonyms> (623)
GSK2894512, Benvitimod, WBI 1001, DHPS, DMVT 505

>  <Target> (623)
AhR,Apoptosis related

>  <Form> (623)
Free Base

>  <CAS> (623)
79338-84-4

>  <URL> (623)
https://www.selleckchem.com/products/tapinarof.html

$$$$

csChFnd80/08042311042D

 34 34  0  0  0  0  0  0  0  0999 V2000
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    3.6350    2.8279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8481    4.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.2049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4645    6.3258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    2.1184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8463    2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.2513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    7.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2728    4.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399    6.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    8.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    4.2515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2728    6.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    4.9515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9100    4.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    4.9515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9100    2.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3349    4.2515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5473    4.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3349    2.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5473    6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5473    2.1515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    2.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7598    7.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9722    6.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7598    8.4515    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  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 21 19  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 24  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (624)
7556

>  <Formula> (624)
C19H32N4O11

>  <MolWeight> (624)
492.47758

>  <Cat> (624)
S9709

>  <Name> (624)
Muramyl dipeptide

>  <Synonyms> (624)
MDP

>  <Target> (624)
RUNX

>  <Form> (624)
Free Base

>  <CAS> (624)
53678-77-6

>  <URL> (624)
https://www.selleckchem.com/products/muramyl-dipeptide.html

$$$$

csChFnd80/08042311042D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    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
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    0.0000    4.8497    0.0000 N   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    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
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    3.7171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    5.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    5.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986    6.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7523    8.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733    8.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3407    7.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    8.8413    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
  3 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 10  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
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (625)
7564

>  <Formula> (625)
C18H18N2S

>  <MolWeight> (625)
294.41392

>  <Cat> (625)
S9785

>  <Name> (625)
Fatostatin

>  <Synonyms> (625)
125B11

>  <Target> (625)
Apoptosis related,Fatty Acid Synthase,SREBP

>  <Form> (625)
Free Base

>  <CAS> (625)
125256-00-0

>  <URL> (625)
https://www.selleckchem.com/products/fatostatin.html

$$$$

csChFnd80/08042311042D

 20 20  0  0  0  0  0  0  0  0999 V2000
    7.9033    0.0133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8863    2.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014    4.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166    2.7888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014    2.7888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5090    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9241    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1317    2.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9241    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    4.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995    4.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  5  3  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  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
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (626)
7567

>  <Formula> (626)
C16H22ClNO2

>  <MolWeight> (626)
295.80438

>  <Cat> (626)
S5981

>  <Name> (626)
S(-)-Propranolol hydrochloride

>  <Synonyms> (626)
Hemangeol, Inderal

>  <Target> (626)
Adrenergic Receptor

>  <Form> (626)
Hydrochloride

>  <CAS> (626)
4199-10-4

>  <URL> (626)
http://www.selleckchem.com/products/s-propranolol-hydrochloride.html

$$$$

csChFnd80/08042311042D

 38 42  0  0  0  0  0  0  0  0999 V2000
   13.5863    7.9422    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.3242    3.1578    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1710    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2435    1.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195    9.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   11.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444    1.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    1.3272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7882    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5480    3.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4624    7.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4271    8.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8136   10.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8235    7.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472   10.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3636    8.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3568    9.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578    5.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8837    3.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5170    4.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1886    4.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8218    5.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6976    6.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1016   10.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156    7.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8359    9.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437    8.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0816    6.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1910    5.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9569    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0684    4.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   10.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4495    4.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 38  1  0  0  0  0
  3 23  1  0  0  0  0
  8  4  1  1  0  0  0
  4 14  1  0  0  0  0
  5 37  1  0  0  0  0
  6 37  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  2  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 15 22  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 28  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 29  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 33  2  0  0  0  0
 28 34  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
 31 37  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 38  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Mol_ID> (627)
7574

>  <Formula> (627)
C31H30Cl2FNO3

>  <MolWeight> (627)
554.4792032

>  <Cat> (627)
S9609

>  <Name> (627)
Amcenestrant (SAR439859)

>  <Synonyms> (627)
N/A

>  <Target> (627)
Estrogen/progestogen Receptor

>  <Form> (627)
Free Base

>  <CAS> (627)
2114339-57-8

>  <URL> (627)
http://www.selleckchem.com/products/sar439859.html

$$$$

csChFnd80/08042311042D

 39 44  0  0  0  0  0  0  0  0999 V2000
    3.4240    6.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    6.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    7.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    4.9211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    7.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6114    8.5132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9809    8.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4135   10.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767   11.1762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1073   10.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747    9.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9078   12.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2601   12.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1062    2.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    6.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3984    6.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0984    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4984    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1984    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4984    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0984    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4008    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0008    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3008    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0008    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4008    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1008    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1959    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057    2.4207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3032    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  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
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  6  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 25  8  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 26 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
 27 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
M  END
>  <Mol_ID> (628)
7580

>  <Formula> (628)
C30H32F2N4O3

>  <MolWeight> (628)
534.5968864

>  <Cat> (628)
S9667

>  <Name> (628)
Inobrodib (CCS-1477)

>  <Synonyms> (628)
CBP-IN-1, CBP/p300-IN-4

>  <Target> (628)
Androgen Receptor,Epigenetic Reader Domain,Myc

>  <Form> (628)
Free Base

>  <CAS> (628)
2222941-37-7

>  <URL> (628)
http://www.selleckchem.com/products/ccs-1477-cbp-in-1-.html

$$$$

csChFnd80/08042311042D

 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
    5.1146    1.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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> (629)
7591

>  <Formula> (629)
C22H28FNa2O8P

>  <MolWeight> (629)
516.4046242

>  <Cat> (629)
S5956

>  <Name> (629)
Dexamethasone phosphate disodium

>  <Synonyms> (629)
DEX, Dexacort, Decadron, Dexair, Hexadrol, Maxidex, Dexamethasone 21-phosphate disodium salt

>  <Target> (629)
Glucocorticoid Receptor

>  <Form> (629)
Disodium

>  <CAS> (629)
2392-39-4

>  <URL> (629)
http://www.selleckchem.com/products/dexamethasone-phosphate-disodium.html

$$$$

csChFnd80/08042311042D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.7496    1.3322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    8.9891    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5667    2.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    0.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283    8.9144    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3200    4.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    3.5854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4248    3.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422    3.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    5.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    5.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138    5.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632    2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    6.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275    7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1064    5.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    7.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274    4.0173    0.0000 C   0  0  0  0  0  0  0  0  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
  1 10  1  0  0  0  0
  3  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  2  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (630)
7604

>  <Formula> (630)
C19H13NaO5S

>  <MolWeight> (630)
376.35829

>  <Cat> (630)
S4418

>  <Name> (630)
Phenol Red sodium salt

>  <Synonyms> (630)
Phenolsulfonephthalein sodium salt

>  <Target> (630)
Dyes,Estrogen/progestogen Receptor

>  <Form> (630)
Sodium salt

>  <CAS> (630)
34487-61-1

>  <URL> (630)
http://www.selleckchem.com/products/phenol-red-sodium-salt.html

$$$$

csChFnd80/08042311042D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1248    6.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5497    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    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
    9.6997    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5496    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 27  1  0  0  0  0
  2 24  2  0  0  0  0
  3 25  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  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
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (631)
7605

>  <Formula> (631)
C20H29N5O3

>  <MolWeight> (631)
387.47596

>  <Cat> (631)
S5965

>  <Name> (631)
Urapidil

>  <Synonyms> (631)
N/A

>  <Target> (631)
5-HT Receptor,Adrenergic Receptor

>  <Form> (631)
Free Base

>  <CAS> (631)
34661-75-1

>  <URL> (631)
http://www.selleckchem.com/products/urapidil.html

$$$$

csChFnd80/08042311042D

 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
    6.3602    2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    4.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0088    6.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    4.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2869    6.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 19  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
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 10 13  1  0  0  0  0
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 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> (632)
7608

>  <Formula> (632)
C22H30O3

>  <MolWeight> (632)
342.4718

>  <Cat> (632)
S5738

>  <Name> (632)
Megestrol

>  <Synonyms> (632)
Megace

>  <Target> (632)
Estrogen/progestogen Receptor

>  <Form> (632)
Free Base

>  <CAS> (632)
3562-63-8

>  <URL> (632)
http://www.selleckchem.com/products/megestrol.html

$$$$

csChFnd80/08042311042D

 33 30  0  0  0  0  0  0  0  0999 V2000
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   13.2662    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4 18  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 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
 19 28  1  0  0  0  0
 20 28  2  0  0  0  0
 21 31  1  0  0  0  0
 22 33  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  2  0  0  0  0
 26 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> (633)
7615

>  <Formula> (633)
C20H32N2O11

>  <MolWeight> (633)
476.47488

>  <Cat> (633)
S5954

>  <Name> (633)
L-(-)-¦Á-Methyldopa hydrate

>  <Synonyms> (633)
Methyldopa hydrate, MK-351 hydrate

>  <Target> (633)
Adrenergic Receptor

>  <Form> (633)
Hydrate

>  <CAS> (633)
41372-08-1

>  <URL> (633)
http://www.selleckchem.com/products/l-a-methyldopa-hydrate.html

$$$$

csChFnd80/08042311042D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    4.8443    2.1092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3708    2.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8443    4.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6427    2.8207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.7368    6.1610    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 23  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  1  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (634)
7620

>  <Formula> (634)
C21H32O

>  <MolWeight> (634)
300.47818

>  <Cat> (634)
S5219

>  <Name> (634)
Allylestrenol

>  <Synonyms> (634)
N/A

>  <Target> (634)
Estrogen/progestogen Receptor

>  <Form> (634)
Free Base

>  <CAS> (634)
432-60-0

>  <URL> (634)
http://www.selleckchem.com/products/allylestrenol.html

$$$$

csChFnd80/08042311042D

 43 48  0  0  0  0  0  0  0  0999 V2000
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   15.5519    5.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6152    4.8428    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
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 22 30  1  0  0  0  0
 30 32  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  0  0  0  0
  8 37  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  1  0  0  0
 23 39  2  0  0  0  0
 34 40  2  0  0  0  0
  6 41  2  0  0  0  0
 42 43  3  0  0  0  0
  7 42  1  0  0  0  0
  5 23  1  0  0  0  0
M  END
>  <Mol_ID> (635)
7621

>  <Formula> (635)
C34H43N3O3

>  <MolWeight> (635)
541.72352

>  <Cat> (635)
S9723

>  <Name> (635)
CDDO-Im

>  <Synonyms> (635)
CDDO-Imidazolide, RTA-403, TP-235

>  <Target> (635)
Nrf2,PPAR

>  <Form> (635)
Free Base

>  <CAS> (635)
443104-02-7

>  <URL> (635)
http://www.selleckchem.com/products/cddo-im.html

$$$$

csChFnd80/08042311042D

 14 14  0  0  0  0  0  0  0  0999 V2000
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  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (636)
7629

>  <Formula> (636)
C8H8Cl2N4

>  <MolWeight> (636)
231.08192

>  <Cat> (636)
S4481

>  <Name> (636)
Guanabenz

>  <Synonyms> (636)
GBZ, GA, Wytensin, Wy-8678,BR-750

>  <Target> (636)
Adrenergic Receptor

>  <Form> (636)
Free Base

>  <CAS> (636)
5051-62-7

>  <URL> (636)
http://www.selleckchem.com/products/guanabenz.html

$$$$

csChFnd80/08042311042D

 17 15  0  0  0  0  0  0  0  0999 V2000
    5.3214    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.2098    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 17  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
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (637)
7632

>  <Formula> (637)
C9H16ClO6P

>  <MolWeight> (637)
286.646501

>  <Cat> (637)
S4611

>  <Name> (637)
TCEP Hydrochloride

>  <Synonyms> (637)
Tris(2-?carboxyethyl)?phosphine Hydrochloride

>  <Target> (637)
NF-¦ÊB

>  <Form> (637)
Hydrochloride

>  <CAS> (637)
51805-45-9

>  <URL> (637)
http://www.selleckchem.com/products/tcep-hydrochloride.html

$$$$

csChFnd80/08042311042D

 29 32  0  0  0  0  0  0  0  0999 V2000
   10.0085    5.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4305    3.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500    4.3371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5500    2.9372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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> (638)
7633

>  <Formula> (638)
C22H28O3

>  <MolWeight> (638)
340.45592

>  <Cat> (638)
S5785

>  <Name> (638)
Norethindrone acetate

>  <Synonyms> (638)
19-Norethindrone acetate, NA

>  <Target> (638)
Estrogen/progestogen Receptor

>  <Form> (638)
Free Base

>  <CAS> (638)
51-98-9

>  <URL> (638)
http://www.selleckchem.com/products/norethindrone-acetate.html

$$$$

csChFnd80/08042311042D

 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> (639)
7636

>  <Formula> (639)
C24H32O6

>  <MolWeight> (639)
416.50728

>  <Cat> (639)
S5973

>  <Name> (639)
Methylprednisolone Acetate

>  <Synonyms> (639)
NSC-19987 acetate, Medrol acetate

>  <Target> (639)
ACE,Apoptosis related,Autophagy,Glucocorticoid Receptor,Immunology & Inflammation related,Interleukins

>  <Form> (639)
Free Base

>  <CAS> (639)
53-36-1

>  <URL> (639)
http://www.selleckchem.com/products/methylprednisolone-acetate.html

$$$$

csChFnd80/08042311042D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.4873    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 C   0  0  3  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
    7.2748    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
   12.1247    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    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
   12.1247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  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
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (640)
7637

>  <Formula> (640)
C21H27NO3

>  <MolWeight> (640)
341.44398

>  <Cat> (640)
S5789

>  <Name> (640)
Propafenone

>  <Synonyms> (640)
SA-79

>  <Target> (640)
Adrenergic Receptor,Sodium Channel

>  <Form> (640)
Free Base

>  <CAS> (640)
54063-53-5

>  <URL> (640)
http://www.selleckchem.com/products/propafenone.html

$$$$

csChFnd80/08042311042D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (641)
7655

>  <Formula> (641)
C14H12O3

>  <MolWeight> (641)
228.24328

>  <Cat> (641)
S3168

>  <Name> (641)
cis-Resveratrol

>  <Synonyms> (641)
cis-RESV, cRes, (Z)-Resveratrol

>  <Target> (641)
Apoptosis related,COX,DNA/RNA Synthesis,I¦ÊB/IKK,Lipoxygenase,Nrf2,Sirtuin

>  <Form> (641)
Free Base

>  <CAS> (641)
61434-67-1

>  <URL> (641)
http://www.selleckchem.com/products/cis-resveratrol.html

$$$$

csChFnd80/08042311042D

 30 25  0  0  0  0  0  0  0  0999 V2000
   10.9612    1.4064    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.5349    5.6091    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   13.3884    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   15.8107    4.2056    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.9612    4.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    2.1048    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6865    0.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8147    1.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935   10.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2935   10.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935    8.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    8.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    8.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    3.5033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085    1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    2.1050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3199    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    3.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348    1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5349    4.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1723    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3847    4.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1723    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3884    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6005    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6069    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  1  0  0  0  0
  8 24  2  0  0  0  0
  9 30  1  0  0  0  0
 17 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (642)
7661

>  <Formula> (642)
C15H20I4NNaO9

>  <MolWeight> (642)
888.92825

>  <Cat> (642)
S5193

>  <Name> (642)
L-Thyroxine sodium salt pentahydrate

>  <Synonyms> (642)
Sodium Levothyroxine pentahydrate, L-T4 sodium pentahydrate

>  <Target> (642)
THR

>  <Form> (642)
Sodium salt pentahydrate

>  <CAS> (642)
6106-07-6

>  <URL> (642)
http://www.selleckchem.com/products/l-thyroxine-sodium-salt-pentahydrate.html

$$$$

csChFnd80/08042311042D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.3858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2109    2.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2935    0.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7156    3.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032    0.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7156    4.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032    6.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2908    3.0948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    2.8873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0783    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8659    3.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6365    2.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4233    3.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7860    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9984    3.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8448    4.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2908    4.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6656    0.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4115    4.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6234    5.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    1.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896    1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7153    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032    5.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    3.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114    3.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    0.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9281    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 23  1  0  0  0  0
  4 31  1  0  0  0  0
  5 23  2  0  0  0  0
  6 25  1  0  0  0  0
  7 25  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 16 20  2  0  0  0  0
 17 25  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (643)
7663

>  <Formula> (643)
C22H21ClN2O6

>  <MolWeight> (643)
444.86494

>  <Cat> (643)
S0170

>  <Name> (643)
BMS-687453

>  <Synonyms> (643)
N/A

>  <Target> (643)
PPAR

>  <Form> (643)
Free Base

>  <CAS> (643)
1000998-59-3

>  <URL> (643)
http://www.selleckchem.com/products/bms-687453.html

$$$$

csChFnd80/08042311042D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0538    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.1000    0.0000 F   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
    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
    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
   10.8993    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9903    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
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (644)
7668

>  <Formula> (644)
C19H14F2N2O3

>  <MolWeight> (644)
356.3228664

>  <Cat> (644)
S9721

>  <Name> (644)
Farudodstat

>  <Synonyms> (644)
LAS 186323,ASLAN003

>  <Target> (644)
AP-1,Apoptosis related,Dehydrogenase

>  <Form> (644)
Free Base

>  <CAS> (644)
1035688-66-4

>  <URL> (644)
http://www.selleckchem.com/products/aslan003.html

$$$$

csChFnd80/08042311042D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8523    2.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (645)
7669

>  <Formula> (645)
C8H9NO

>  <MolWeight> (645)
135.16316

>  <Cat> (645)
S4440

>  <Name> (645)
2-Phenylacetamide

>  <Synonyms> (645)
N/A

>  <Target> (645)
Estrogen/progestogen Receptor,GPR

>  <Form> (645)
Free Base

>  <CAS> (645)
103-81-1

>  <URL> (645)
http://www.selleckchem.com/products/2-phenylacetamide.html

$$$$

csChFnd80/08042311042D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.0496    2.1000    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
    7.2620    0.0000    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
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 N   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
   12.0991    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  2  0  0  0  0
 13 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
M  END
>  <Mol_ID> (646)
7686

>  <Formula> (646)
C25H24N2O4

>  <MolWeight> (646)
416.46906

>  <Cat> (646)
S9807

>  <Name> (646)
EN4

>  <Synonyms> (646)
N/A

>  <Target> (646)
Myc

>  <Form> (646)
Free Base

>  <CAS> (646)
1197824-15-9

>  <URL> (646)
http://www.selleckchem.com/products/en4.html

$$$$

csChFnd80/08042311042D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.4444    6.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8648    6.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4207    5.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8427    3.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5501    2.9374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3378    2.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1252    2.9374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.6977    1.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 21  2  0  0  0  0
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  4 28  1  0  0  0  0
  5 27  2  0  0  0  0
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  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> (647)
7696

>  <Formula> (647)
C23H28O6

>  <MolWeight> (647)
400.46482

>  <Cat> (647)
S5489

>  <Name> (647)
Prednisone acetate

>  <Synonyms> (647)
Betapar, Cortan, Deltasone, Fernisone, Meticorten, Prednisone 21-acetate

>  <Target> (647)
Glucocorticoid Receptor

>  <Form> (647)
Free Base

>  <CAS> (647)
125-10-0

>  <URL> (647)
http://www.selleckchem.com/products/prednisone-acetate.html

$$$$

csChFnd80/08042311042D

 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
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    4.9449    4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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
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  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
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  8 10  1  0  0  0  0
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 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> (648)
7707

>  <Formula> (648)
C23H23NO4S

>  <MolWeight> (648)
409.49802

>  <Cat> (648)
S3913

>  <Name> (648)
Pimethixene maleate

>  <Synonyms> (648)
Pimetixene maleate

>  <Target> (648)
5-HT Receptor,AChR,Adrenergic Receptor,Dopamine Receptor,Histamine Receptor

>  <Form> (648)
Maleate

>  <CAS> (648)
13187-06-9

>  <URL> (648)
http://www.selleckchem.com/products/pimethixene-maleate.html

$$$$

csChFnd80/08042311042D

 31 33  0  0  0  0  0  0  0  0999 V2000
   13.6674    4.6874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    8.8874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9587    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.0922    6.0874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    4.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.7194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    6.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2425    1.8874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6674    8.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 22  1  0  0  0  0
 23  5  1  6  0  0  0
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  7 14  1  0  0  0  0
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  8 18  2  0  0  0  0
  9 21  2  0  0  0  0
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 10 24  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
 16 17  2  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
 20 22  1  0  0  0  0
 22 24  2  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
 25 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (649)
7725

>  <Formula> (649)
C21H23Cl3FN5O

>  <MolWeight> (649)
486.7976232

>  <Cat> (649)
S5190

>  <Name> (649)
Crizotinib hydrochloride

>  <Synonyms> (649)
Xalkori, PF-02341066 hydrochloride

>  <Target> (649)
ALK,Autophagy,c-Met,ROS1

>  <Form> (649)
Hydrochloride

>  <CAS> (649)
1415560-69-8

>  <URL> (649)
http://www.selleckchem.com/products/crizotinib-hydrochloride.html

$$$$

csChFnd80/08042311042D

 45 48  0  0  0  0  0  0  0  0999 V2000
    4.2256    4.0100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0010   11.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2746   10.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4047   11.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6783   10.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8084   11.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
 12  2  1  6  0  0  0
 16  3  1  1  0  0  0
  4 22  2  0  0  0  0
  5 27  1  0  0  0  0
  5 30  1  0  0  0  0
  6 29  2  0  0  0  0
  7 30  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
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 13 15  1  0  0  0  0
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 15 23  1  6  0  0  0
 17 21  1  0  0  0  0
 17 24  1  1  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  2  0  0  0  0
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 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 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
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (650)
7734

>  <Formula> (650)
C38H59FO6

>  <MolWeight> (650)
630.8698632

>  <Cat> (650)
S5184

>  <Name> (650)
Dexamethasone palmitate

>  <Synonyms> (650)
DXP

>  <Target> (650)
Anti-infection,Glucocorticoid Receptor

>  <Form> (650)
Free Base

>  <CAS> (650)
14899-36-6

>  <URL> (650)
http://www.selleckchem.com/products/dexamethasone-palmitate.html

$$$$

csChFnd80/08042311042D

 17 19  0  0  0  0  0  0  0  0999 V2000
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   11.3793    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  2 13  1  0  0  0  0
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  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (651)
7772

>  <Formula> (651)
C14H10O2S

>  <MolWeight> (651)
242.293

>  <Cat> (651)
S0503

>  <Name> (651)
Estrogen receptor modulator 1

>  <Synonyms> (651)
N/A

>  <Target> (651)
Estrogen/progestogen Receptor

>  <Form> (651)
Free Base

>  <CAS> (651)
63676-22-2

>  <URL> (651)
http://www.selleckchem.com/products/estrogen-receptor-modulator-1.html

$$$$

csChFnd80/08042311042D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
  2 26  1  0  0  0  0
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  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  1  0  0  0  0
 22 26  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (652)
7779

>  <Formula> (652)
C26H29NO2

>  <MolWeight> (652)
387.51396

>  <Cat> (652)
S8956

>  <Name> (652)
(Z)-4-Hydroxytamoxifen

>  <Synonyms> (652)
(Z)-4-OHT, trans-4-Hydroxytamoxifen, 4-Monohydroxytamoxifen

>  <Target> (652)
Estrogen/progestogen Receptor

>  <Form> (652)
Free Base

>  <CAS> (652)
68047-06-3

>  <URL> (652)
http://www.selleckchem.com/products/z-4-hydroxytamoxifen.html

$$$$

csChFnd80/08042311042D

 53 58  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077   14.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201   13.9854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3326   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7532   11.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6030   14.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 30 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
 27 36  2  0  0  0  0
  9 37  2  0  0  0  0
 33 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
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 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 39 47  2  0  0  0  0
 42 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
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 52 53  2  0  0  0  0
 53 48  1  0  0  0  0
M  END
>  <Mol_ID> (653)
7789

>  <Formula> (653)
C40H42ClN5O7

>  <MolWeight> (653)
740.24378

>  <Cat> (653)
S0032

>  <Name> (653)
Batefenterol

>  <Synonyms> (653)
GSK961081, TD-5959

>  <Target> (653)
AChR,Adrenergic Receptor

>  <Form> (653)
Free Base

>  <CAS> (653)
743461-65-6

>  <URL> (653)
http://www.selleckchem.com/products/batefenterol.html

$$$$

csChFnd80/08042311042D

 26 27  0  0  0  0  0  0  0  0999 V2000
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   18.2036    4.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3540    4.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0656    2.7975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5622    4.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9299    4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7793    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1435    4.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233    2.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4948    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9857    4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5 26  1  0  0  0  0
  6 26  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 24  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 26  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (654)
7792

>  <Formula> (654)
C17H15N3O6

>  <MolWeight> (654)
357.3175

>  <Cat> (654)
S4842

>  <Name> (654)
Balsalazide

>  <Synonyms> (654)
Colazal, Giazo

>  <Target> (654)
Immunology & Inflammation related,Interleukins,STAT

>  <Form> (654)
Free Base

>  <CAS> (654)
80573-04-2

>  <URL> (654)
http://www.selleckchem.com/products/balsalazide.html

$$$$

csChFnd80/08042311042D

 31 33  0  0  0  0  0  0  0  0999 V2000
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    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    7.2746    7.0000    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
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 29  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (655)
7801

>  <Formula> (655)
C27H31NO3

>  <MolWeight> (655)
417.53994

>  <Cat> (655)
S3449

>  <Name> (655)
GSK5182

>  <Synonyms> (655)
N/A

>  <Target> (655)
Estrogen/progestogen Receptor

>  <Form> (655)
Free Base

>  <CAS> (655)
877387-37-6

>  <URL> (655)
http://www.selleckchem.com/products/gsk5182.html

$$$$

csChFnd80/08042311042D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2744    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    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
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 F   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
    8.4869    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4869    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1241    2.1001    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
  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
  8 11  1  0  0  0  0
  4  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (656)
7804

>  <Formula> (656)
C13H9ClFN3O3

>  <MolWeight> (656)
309.6802632

>  <Cat> (656)
S9806

>  <Name> (656)
DTHIB

>  <Synonyms> (656)
N/A

>  <Target> (656)
HSP (HSP90)

>  <Form> (656)
Free Base

>  <CAS> (656)
897326-30-6

>  <URL> (656)
http://www.selleckchem.com/products/dthib.html

$$$$

csChFnd80/08042311042D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.5799    9.0793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799    4.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799   10.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489    1.5015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6112    2.8539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3787    1.0725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5393    0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073    0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  5  3  1  6  0  0  0
  6  3  1  1  0  0  0
  3 12  1  0  0  0  0
  4 20  3  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (657)
7805

>  <Formula> (657)
C16H19ClN2O

>  <MolWeight> (657)
290.78786

>  <Cat> (657)
S0839

>  <Name> (657)
ACP-105

>  <Synonyms> (657)
N/A

>  <Target> (657)
Androgen Receptor

>  <Form> (657)
Free Base

>  <CAS> (657)
899821-23-9

>  <URL> (657)
http://www.selleckchem.com/products/acp-105.html

$$$$

csChFnd80/08042311042D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8556    2.9286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6336    0.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  6  0  0  0
  6 13  2  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 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  1  0  0  0
 16 18  1  0  0  0  0
 16 27  1  6  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (658)
7821

>  <Formula> (658)
C21H28O2

>  <MolWeight> (658)
312.44582

>  <Cat> (658)
S4097

>  <Name> (658)
Dydrogesterone

>  <Synonyms> (658)
NSC 92336

>  <Target> (658)
Estrogen/progestogen Receptor

>  <Form> (658)
Free Base

>  <CAS> (658)
152-62-5

>  <URL> (658)
http://www.selleckchem.com/products/dydrogesterone.html

$$$$

csChFnd80/08042311042D

 23 23  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  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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    6.0622    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
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   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    3.5000    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    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
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  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
 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
 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> (659)
7824

>  <Formula> (659)
C18H31NO4

>  <MolWeight> (659)
325.44304

>  <Cat> (659)
S5942

>  <Name> (659)
Bisoprolol

>  <Synonyms> (659)
N/A

>  <Target> (659)
Adrenergic Receptor

>  <Form> (659)
Free Base

>  <CAS> (659)
66722-44-9

>  <URL> (659)
http://www.selleckchem.com/products/bisoprolol.html

$$$$

csChFnd80/08042311042D

 29 29  0  0  0  0  0  0  0  0999 V2000
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   12.2195    7.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7325    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3698    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0071    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4319    6.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (660)
7863

>  <Formula> (660)
C22H28Cl2N4O

>  <MolWeight> (660)
435.38992

>  <Cat> (660)
E0035

>  <Name> (660)
CP-31398 Dihydrochloride

>  <Synonyms> (660)
N/A

>  <Target> (660)
p53

>  <Form> (660)
Dihydrochloride

>  <CAS> (660)
1217195-61-3

>  <URL> (660)
http://www.selleckchem.com/products/cp-31398-dihydrochloride.html

$$$$

csChFnd80/08042311042D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.4993    4.2096    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0702    0.0026    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    2.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1403    2.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7775    0.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5651    2.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9281    0.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2826    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7158    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1403    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3528    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5651    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  1  0  0  0  0
  5 24  2  0  0  0  0
  6 26  1  0  0  0  0
  7 26  2  0  0  0  0
  8 19  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (661)
7876

>  <Formula> (661)
C18H17Br2NO5

>  <MolWeight> (661)
487.13928

>  <Cat> (661)
S0343

>  <Name> (661)
Eprotirome (KB2115)

>  <Synonyms> (661)
N/A

>  <Target> (661)
THR

>  <Form> (661)
Free Base

>  <CAS> (661)
355129-15-6

>  <URL> (661)
http://www.selleckchem.com/products/eprotirome.html

$$$$

csChFnd80/08042311042D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0705    2.0882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3435    4.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1343    4.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5559    4.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3435    6.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1233    2.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  7  1  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
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  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> (662)
7878

>  <Formula> (662)
C17H18N2O2

>  <MolWeight> (662)
282.33702

>  <Cat> (662)
S0358

>  <Name> (662)
GSK4716

>  <Synonyms> (662)
N/A

>  <Target> (662)
Estrogen/progestogen Receptor

>  <Form> (662)
Free Base

>  <CAS> (662)
101574-65-6

>  <URL> (662)
http://www.selleckchem.com/products/gsk-4716.html

$$$$

csChFnd80/08042311042D

 25 26  0  0  0  0  0  0  0  0999 V2000
   10.9159    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
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  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  2  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
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 20 13  1  0  0  0  0
 18 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
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (663)
7886

>  <Formula> (663)
C16H14Cl2N2O4S

>  <MolWeight> (663)
401.26436

>  <Cat> (663)
S0855

>  <Name> (663)
TC-E 5003

>  <Synonyms> (663)
NSC 30176

>  <Target> (663)
AP-1,PRMT

>  <Form> (663)
Free Base

>  <CAS> (663)
17328-16-4

>  <URL> (663)
http://www.selleckchem.com/products/tc-e-5003.html

$$$$

csChFnd80/08042311042D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (664)
7896

>  <Formula> (664)
C13H9F6NO3S2

>  <MolWeight> (664)
405.3358792

>  <Cat> (664)
S2969

>  <Name> (664)
SR3335

>  <Synonyms> (664)
ML-176

>  <Target> (664)
ROR

>  <Form> (664)
Free Base

>  <CAS> (664)
293753-05-6

>  <URL> (664)
http://www.selleckchem.com/products/sr3335.html

$$$$

csChFnd80/08042311042D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (665)
7898

>  <Formula> (665)
C11H9BrN2O3S

>  <MolWeight> (665)
329.16976

>  <Cat> (665)
S3384

>  <Name> (665)
(E/Z)-IT-603

>  <Synonyms> (665)
N/A

>  <Target> (665)
NF-¦ÊB

>  <Form> (665)
Free Base

>  <CAS> (665)
292168-90-2

>  <URL> (665)
http://www.selleckchem.com/products/it-603.html

$$$$

csChFnd80/08042311042D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (666)
7912

>  <Formula> (666)
C13H18O2

>  <MolWeight> (666)
206.28082

>  <Cat> (666)
S5899

>  <Name> (666)
(R)-(-)-Ibuprofen

>  <Synonyms> (666)
(R)-Ibuprofen

>  <Target> (666)
NF-¦ÊB

>  <Form> (666)
Free Base

>  <CAS> (666)
51146-57-7

>  <URL> (666)
http://www.selleckchem.com/products/-r-ibuprofen.html

$$$$

csChFnd80/08042311042D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (667)
7913

>  <Formula> (667)
C18H24O2

>  <MolWeight> (667)
272.38196

>  <Cat> (667)
S5910

>  <Name> (667)
Alpha-Estradiol

>  <Synonyms> (667)
¦Á-Estradiol, 17alpha-Estradiol, Alfatradiol, Epiestradiol, Epiestrol, Alora, 17 ¦Á-E2

>  <Target> (667)
Estrogen/progestogen Receptor

>  <Form> (667)
Free Base

>  <CAS> (667)
57-91-0

>  <URL> (667)
http://www.selleckchem.com/products/alpha-estradiol.html

$$$$

csChFnd80/08042311042D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (668)
7940

>  <Formula> (668)
C16H8Cl4N2O2

>  <MolWeight> (668)
402.05892

>  <Cat> (668)
S6895

>  <Name> (668)
TCPOBOP

>  <Synonyms> (668)
N/A

>  <Target> (668)
Bcl-2,CAR

>  <Form> (668)
Free Base

>  <CAS> (668)
76150-91-9

>  <URL> (668)
http://www.selleckchem.com/products/tcpobop.html

$$$$

csChFnd80/08042311042D

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M  END
>  <Mol_ID> (669)
7942

>  <Formula> (669)
C14H14O3

>  <MolWeight> (669)
230.25916

>  <Cat> (669)
S6927

>  <Name> (669)
Dihydroresveratrol

>  <Synonyms> (669)
N/A

>  <Target> (669)
Estrogen/progestogen Receptor

>  <Form> (669)
Free Base

>  <CAS> (669)
58436-28-5

>  <URL> (669)
http://www.selleckchem.com/products/dihydroresveratrol.html

$$$$

csChFnd80/08042311042D

 58 65  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (670)
7948

>  <Formula> (670)
C41H43ClFN9O6

>  <MolWeight> (670)
812.2882232

>  <Cat> (670)
S6965

>  <Name> (670)
Bavdegalutamide (ARV-110)

>  <Synonyms> (670)
N/A

>  <Target> (670)
Androgen Receptor

>  <Form> (670)
Free Base

>  <CAS> (670)
2222112-77-6

>  <URL> (670)
http://www.selleckchem.com/products/arv-110.html

$$$$

csChFnd80/08042311042D

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>  <Mol_ID> (671)
7976

>  <Formula> (671)
C12H9BrN2OS

>  <MolWeight> (671)
309.18166

>  <Cat> (671)
S9871

>  <Name> (671)
BTYNB

>  <Synonyms> (671)
BTYNB IMP1 Inhibitor, MDK6620

>  <Target> (671)
Myc,NF-¦ÊB

>  <Form> (671)
Free Base

>  <CAS> (671)
304456-62-0

>  <URL> (671)
http://www.selleckchem.com/products/btynb.html

$$$$

csChFnd80/08042311042D

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>  <Mol_ID> (672)
7984

>  <Formula> (672)
C23H22ClF3N6O2S

>  <MolWeight> (672)
538.9729896

>  <Cat> (672)
S9900

>  <Name> (672)
JNJ-63576253 (TRC-253)

>  <Synonyms> (672)
N/A

>  <Target> (672)
Androgen Receptor

>  <Form> (672)
Free Base

>  <CAS> (672)
2110428-64-1

>  <URL> (672)
http://www.selleckchem.com/products/jnj-63576253-trc-253.html

$$$$

csChFnd80/08042311042D

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>  <Mol_ID> (673)
7997

>  <Formula> (673)
C18H19NO3S2

>  <MolWeight> (673)
361.47836

>  <Cat> (673)
S0502

>  <Name> (673)
SR8278

>  <Synonyms> (673)
N/A

>  <Target> (673)
Others

>  <Form> (673)
Free Base

>  <CAS> (673)
1254944-66-5

>  <URL> (673)
http://www.selleckchem.com/products/sr-8278.html

$$$$

csChFnd80/08042311042D

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    4.8557   12.2761    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  6  1  0  0  0  0
  2  7  1  0  0  0  0
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  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
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 14 19  1  0  0  0  0
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 18 20  1  0  0  0  0
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 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (674)
8008

>  <Formula> (674)
C25H33NaO8

>  <MolWeight> (674)
484.51449

>  <Cat> (674)
E0177

>  <Name> (674)
Hydrocortisone sodium succinate

>  <Synonyms> (674)
Hydrocortisone 21-hemisuccinate sodium salt

>  <Target> (674)
Glucocorticoid Receptor,Interleukins

>  <Form> (674)
Sodium succinate

>  <CAS> (674)
125-04-2

>  <URL> (674)
http://www.selleckchem.com/products/hydrocortisone-sodium-succinate.html

$$$$

csChFnd80/08042311042D

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A   43
E
M  END
>  <Mol_ID> (675)
8020

>  <Formula> (675)
C32H36ClNO8R

>  <MolWeight> (675)
598.08314

>  <Cat> (675)
E0361

>  <Name> (675)
Enclomiphene Citrate

>  <Synonyms> (675)
N/A

>  <Target> (675)
Estrogen/progestogen Receptor

>  <Form> (675)
Citrate

>  <CAS> (675)
7599-79-3

>  <URL> (675)
http://www.selleckchem.com/products/enclomiphene-citrate.html

$$$$

csChFnd80/08042311042D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (676)
8032

>  <Formula> (676)
C20H12F6N4O3

>  <MolWeight> (676)
470.3246992

>  <Cat> (676)
E1099

>  <Name> (676)
Ceapin-A7

>  <Synonyms> (676)
N/A

>  <Target> (676)
ATF-6

>  <Form> (676)
Free Base

>  <CAS> (676)
2323027-38-7

>  <URL> (676)
http://www.selleckchem.com/products/ceapin-a7.html

$$$$

csChFnd80/08042311042D

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 13 14  1  0  0  0  0
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 17 12  1  0  0  0  0
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 28 19  1  0  0  0  0
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M  END
>  <Mol_ID> (677)
8052

>  <Formula> (677)
C19H15Cl3N2O5S

>  <MolWeight> (677)
489.7568

>  <Cat> (677)
S0874

>  <Name> (677)
Vonafexor (EYP001)

>  <Synonyms> (677)
PLX007

>  <Target> (677)
FXR

>  <Form> (677)
Free Base

>  <CAS> (677)
1192171-69-9

>  <URL> (677)
http://www.selleckchem.com/products/vonafexor.html

$$$$

csChFnd80/08042311042D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  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
 13 16  1  0  0  0  0
  7 10  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
  9 17  2  0  0  0  0
M  END
>  <Mol_ID> (678)
8103

>  <Formula> (678)
C19H12Cl3N3OS

>  <MolWeight> (678)
436.74208

>  <Cat> (678)
S9914

>  <Name> (678)
CITCO

>  <Synonyms> (678)
N/A

>  <Target> (678)
CAR

>  <Form> (678)
Free Base

>  <CAS> (678)
338404-52-7

>  <URL> (678)
http://www.selleckchem.com/products/citco.html

$$$$

csChFnd80/08042311042D

 23 24  0  0  0  0  0  0  0  0999 V2000
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   11.9513    4.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5180    4.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
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 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (679)
8104

>  <Formula> (679)
C15H25N2O3PS2

>  <MolWeight> (679)
376.474361

>  <Cat> (679)
S9920

>  <Name> (679)
GYY4137

>  <Synonyms> (679)
N/A

>  <Target> (679)
Immunology & Inflammation related,STAT

>  <Form> (679)
Free Base

>  <CAS> (679)
106740-09-4

>  <URL> (679)
http://www.selleckchem.com/products/gyy4137.html

$$$$

csChFnd80/08042311042D

 13 14  0  0  0  0  0  0  0  0999 V2000
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    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (680)
8111

>  <Formula> (680)
C9H6O4

>  <MolWeight> (680)
178.14154

>  <Cat> (680)
E0023

>  <Name> (680)
5,7-Dihydroxychromone

>  <Synonyms> (680)
DHC

>  <Target> (680)
Nrf2

>  <Form> (680)
Free Base

>  <CAS> (680)
31721-94-5

>  <URL> (680)
http://www.selleckchem.com/products/5-7-dihydroxychromone.html

$$$$

csChFnd80/08042311042D

 19 22  0  0  0  0  0  0  0  0999 V2000
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    3.6312    4.1368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8460    2.0971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0019    3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  2 17  2  0  0  0  0
  5  3  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  8  4  1  6  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  1  0  0  0
  7 11  1  0  0  0  0
  7 13  1  1  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (681)
8140

>  <Formula> (681)
C15H22N2O2

>  <MolWeight> (681)
262.34738

>  <Cat> (681)
E0129

>  <Name> (681)
Oxysophocarpine

>  <Synonyms> (681)
OSC

>  <Target> (681)
Apoptosis related,Immunology & Inflammation related,Nrf2

>  <Form> (681)
Free Base

>  <CAS> (681)
26904-64-3

>  <URL> (681)
http://www.selleckchem.com/products/oxysophocarpine.html

$$$$

csChFnd80/08042311042D

 20 22  0  0  0  0  0  0  0  0999 V2000
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   10.2191    4.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5933    3.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    3.8574    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
    5.5545    4.1461    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
    7.8070    3.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5183    5.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0851    3.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4971    3.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 15  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 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 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (682)
8152

>  <Formula> (682)
C14H10N2O3S

>  <MolWeight> (682)
286.3058

>  <Cat> (682)
E0143

>  <Name> (682)
ITE

>  <Synonyms> (682)
2-(1¡äH-indole-3¡ä-carbonyl)-thiazole-4-carboxylic acid methyl ester

>  <Target> (682)
AhR

>  <Form> (682)
Free Base

>  <CAS> (682)
448906-42-1

>  <URL> (682)
http://www.selleckchem.com/products/ite.html

$$$$

csChFnd80/08042311042D

 25 27  0  0  0  0  0  0  0  0999 V2000
   10.9107    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1250    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3395    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1250    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5507    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3395    0.0000    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
    7.2744    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5507    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9762    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  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
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  3  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  3  0  0  0  0
M  END
>  <Mol_ID> (683)
8184

>  <Formula> (683)
C22H16N2O

>  <MolWeight> (683)
324.37524

>  <Cat> (683)
E0068

>  <Name> (683)
NiCur

>  <Synonyms> (683)
N/A

>  <Target> (683)
Histone Acetyltransferase,p53

>  <Form> (683)
free base

>  <CAS> (683)
63476-70-0

>  <URL> (683)
http://www.selleckchem.com/products/nicur.html

$$$$

csChFnd80/08042311042D

 25 29  0  0  0  0  0  0  0  0999 V2000
    8.4868    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7999    0.0000 N   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
    4.8496    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521    7.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3826    8.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9903    8.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    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
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0999    0.0000 O   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
    3.6372    0.7000    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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  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
 17 15  2  0  0  0  0
 16 14  2  0  0  0  0
 16  1  1  0  0  0  0
 17  2  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  7  2  0  0  0  0
 18  8  2  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (684)
8204

>  <Formula> (684)
C20H19NO4

>  <MolWeight> (684)
337.36916

>  <Cat> (684)
E0211

>  <Name> (684)
Dihydroberberine

>  <Synonyms> (684)
N/A

>  <Target> (684)
Immunology & Inflammation related,NF-¦ÊB

>  <Form> (684)
free base

>  <CAS> (684)
483-15-8

>  <URL> (684)
http://www.selleckchem.com/products/dihydroberberine.html

$$$$

csChFnd80/08042311042D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3916    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1916    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2916    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2916    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9916    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (685)
8219

>  <Formula> (685)
C13H8BrNO3

>  <MolWeight> (685)
306.11152

>  <Cat> (685)
S0143

>  <Name> (685)
WAY-200070

>  <Synonyms> (685)
N/A

>  <Target> (685)
Estrogen/progestogen Receptor

>  <Form> (685)
free base

>  <CAS> (685)
440122-66-7

>  <URL> (685)
http://www.selleckchem.com/products/way-200070.html

$$$$

csChFnd80/08042311042D

 26 26  0  0  0  0  0  0  0  0999 V2000
   24.2999    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5109    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0854    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5109    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7218    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8772    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0854    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9109    2.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9364    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7218    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6613    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8772    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9364    2.8036    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   29.1473    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9364    7.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6613    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1473    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4488    2.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2329    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4488    0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0240    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2329    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0240    0.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8047    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.1828    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.1828    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  3  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (686)
8243

>  <Formula> (686)
C20H22BrCl2N3

>  <MolWeight> (686)
455.21878

>  <Cat> (686)
S0531

>  <Name> (686)
DG172 dihydrochloride

>  <Synonyms> (686)
N/A

>  <Target> (686)
PPAR

>  <Form> (686)
Dihydrochloride

>  <CAS> (686)
1361504-77-9

>  <URL> (686)
http://www.selleckchem.com/products/dg172-dihydrochloride.html

$$$$

csChFnd80/08042311042D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.0999    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    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
    2.4249    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.0999    0.0000 O   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
    6.0623    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6002    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
    3.6374    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
  1  5  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
  7 11  1  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
  6 13  1  0  0  0  0
  3  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (687)
8260

>  <Formula> (687)
C11H17ClO7P2

>  <MolWeight> (687)
358.649002

>  <Cat> (687)
S0773

>  <Name> (687)
Mifobate

>  <Synonyms> (687)
SR-202

>  <Target> (687)
PPAR

>  <Form> (687)
free base

>  <CAS> (687)
76541-72-5

>  <URL> (687)
http://www.selleckchem.com/products/mifobate.html

$$$$

csChFnd80/08042311042D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    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
    4.8497    0.0000    0.0000 F   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
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.8000    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
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    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
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  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
 13 14  2  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (688)
8262

>  <Formula> (688)
C13H9ClFNO2

>  <MolWeight> (688)
265.6674632

>  <Cat> (688)
S0844

>  <Name> (688)
NDMC101

>  <Target> (688)
ERK,JNK,NF-¦ÊB,p38 MAPK

>  <Form> (688)
free base

>  <CAS> (688)
1308631-40-4

>  <URL> (688)
http://www.selleckchem.com/products/ndmc101.html

$$$$

csChFnd80/08042311042D

 30 32  0  0  0  0  0  0  0  0999 V2000
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   19.3988    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3367    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  5 15  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
  7  9  2  0  0  0  0
  8 19  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  3  0  0  0  0
 11 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (689)
8273

>  <Formula> (689)
C21H13ClF3N3O2

>  <MolWeight> (689)
431.7950296

>  <Cat> (689)
S0986

>  <Name> (689)
SC-1

>  <Synonyms> (689)
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(4-(4-cyanophenoxy)phenyl)urea, STAT3-IN-7

>  <Target> (689)
STAT

>  <Form> (689)
free base

>  <CAS> (689)
1313019-65-6

>  <URL> (689)
http://www.selleckchem.com/products/sc-1.html

$$$$

csChFnd80/08042311042D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    1.2125    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9137    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9137    6.2991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3358    4.8991    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  2  0  0  0  0
  2  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
  6 10  3  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 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  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (690)
8278

>  <Formula> (690)
C15H8Cl2FN3O

>  <MolWeight> (690)
336.1479232

>  <Cat> (690)
S1349

>  <Name> (690)
SC99

>  <Synonyms> (690)
N/A

>  <Target> (690)
JAK,STAT

>  <Form> (690)
free base

>  <CAS> (690)
882290-02-0

>  <URL> (690)
http://www.selleckchem.com/products/sc99.html

$$$$

csChFnd80/08042311042D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    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
    7.2744    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  8 12  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  9 16  1  0  0  0  0
  5  6  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
>  <Mol_ID> (691)
8286

>  <Formula> (691)
C11H11F3N2O4

>  <MolWeight> (691)
292.2112496

>  <Cat> (691)
S2174

>  <Name> (691)
Hydroxyflutamide (Hydroxyniphtholide)

>  <Synonyms> (691)
Hydroxy-flutamide, SCH-16423

>  <Target> (691)
Adrenergic Receptor

>  <Form> (691)
free base

>  <CAS> (691)
52806-53-8

>  <URL> (691)
http://www.selleckchem.com/products/hydroxyflutamide-sch-16423-hydroxyniphtholide.html

$$$$

csChFnd80/08042311042D

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.4868    5.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    6.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3399    4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4030    5.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8357    6.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2050    6.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1418    5.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7091    4.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6399    2.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2705    3.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2301    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5211    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 20  1  0  0  0  0
  3 12  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 30  2  0  0  0  0
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  1 22  1  0  0  0  0
A   35
(E)
M  END
>  <Mol_ID> (692)
8306

>  <Formula> (692)
C28H27N3O3R

>  <MolWeight> (692)
453.53228

>  <Cat> (692)
S3552

>  <Name> (692)
SIS3

>  <Synonyms> (692)
N/A

>  <Target> (692)
TGF-beta/Smad

>  <Form> (692)
free base

>  <CAS> (692)
1009104-85-1

>  <URL> (692)
http://www.selleckchem.com/products/sis3.html

$$$$

csChFnd80/08042311042D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    2.4248    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  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
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (693)
8321

>  <Formula> (693)
C15H13NO2

>  <MolWeight> (693)
239.26922

>  <Cat> (693)
S6810

>  <Name> (693)
Diarylpropionitrile (DPN)

>  <Synonyms> (693)
2,3-bis (4-Hydroxyphenyl) Propionitrile

>  <Target> (693)
Estrogen/progestogen Receptor

>  <Form> (693)
free base

>  <CAS> (693)
1428-67-7

>  <URL> (693)
http://www.selleckchem.com/products/diarylpropionitrile.html

$$$$

csChFnd80/08042311042D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.5791    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    2.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    4.7698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6791    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0791    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7791    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1791    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8791    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2791    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9791    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3791    1.2125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  2  0  0  0  0
  6  3  2  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 14  1  0  0  0  0
 17 20  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (694)
8343

>  <Formula> (694)
C15H13ClN2OS

>  <MolWeight> (694)
304.79452

>  <Cat> (694)
E0377

>  <Name> (694)
CLP-3094

>  <Synonyms> (694)
N/A

>  <Target> (694)
Androgen Receptor,GPR

>  <Form> (694)
free base

>  <CAS> (694)
312749-73-8

>  <URL> (694)
http://www.selleckchem.com/products/clp-3094.html

$$$$

csChFnd80/08042311042D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.5791    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123    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  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
  9  4  2  0  0  0  0
  6  3  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  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
 13 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 19  1  0  0  0  0
 14 22  1  0  0  0  0
 10 13  1  0  0  0  0
  5 10  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
>  <Mol_ID> (695)
8353

>  <Formula> (695)
C15H13N3O4S

>  <MolWeight> (695)
331.34642

>  <Cat> (695)
E0401

>  <Name> (695)
BI6015

>  <Target> (695)
Others

>  <Form> (695)
free base

>  <CAS> (695)
93987-29-2

>  <URL> (695)
http://www.selleckchem.com/products/bi6015.html

$$$$

csChFnd80/08042311042D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6372    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9118    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (696)
8369

>  <Formula> (696)
C19H36N2O3

>  <MolWeight> (696)
340.50074

>  <Cat> (696)
E0473

>  <Name> (696)
CUDA

>  <Synonyms> (696)
N/A

>  <Target> (696)
Epoxide Hydrolase,PPAR

>  <Form> (696)
free base

>  <CAS> (696)
479413-68-8

>  <URL> (696)
http://www.selleckchem.com/products/cuda.html

$$$$

csChFnd80/08042311042D

 35 37  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  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
  8 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  8  1  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  1  0  0  0  0
 17 27  1  0  0  0  0
 16 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 21 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  2  0  0  0  0
 20 35  1  0  0  0  0
M  END
>  <Mol_ID> (697)
8376

>  <Formula> (697)
C24H27O10P

>  <MolWeight> (697)
506.438941

>  <Cat> (697)
E0485

>  <Name> (697)
Stafia-1

>  <Target> (697)
STAT

>  <Form> (697)
free base

>  <CAS> (697)
2582757-90-0

>  <URL> (697)
http://www.selleckchem.com/products/stafia-1.html

$$$$

csChFnd80/08042311042D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 10 20  2  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (698)
8385

>  <Formula> (698)
C16H12O5

>  <MolWeight> (698)
284.26348

>  <Cat> (698)
E0526

>  <Name> (698)
sappanone A

>  <Target> (698)
Heme Oxygenase,NF-¦ÊB,Nrf2,p38 MAPK

>  <Form> (698)
free base

>  <CAS> (698)
102067-84-5

>  <URL> (698)
http://www.selleckchem.com/products/sappanone-a.html

$$$$

csChFnd80/08042311042D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 12  3  1  1  0  0  0
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 12  7  1  6  0  0  0
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M  END
>  <Mol_ID> (699)
8386

>  <Formula> (699)
C23H31NO3

>  <MolWeight> (699)
369.49714

>  <Cat> (699)
E0527

>  <Name> (699)
Norgestimate

>  <Target> (699)
Estrogen/progestogen Receptor

>  <Form> (699)
free base

>  <CAS> (699)
35189-28-7

>  <URL> (699)
http://www.selleckchem.com/products/norgestimate.html

$$$$

csChFnd80/08042311042D

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M  END
>  <Mol_ID> (700)
8401

>  <Formula> (700)
C24H20Cl3F3N2O3

>  <MolWeight> (700)
547.7814096

>  <Cat> (700)
E0637

>  <Name> (700)
Cedirogant

>  <Synonyms> (700)
ABBV-157

>  <Target> (700)
ROR

>  <Form> (700)
free base

>  <CAS> (700)
2055496-11-0

>  <URL> (700)
http://www.selleckchem.com/products/cedirogant.html

$$$$

csChFnd80/08042311042D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (701)
8412

>  <Formula> (701)
C23H30O4

>  <MolWeight> (701)
370.4819

>  <Cat> (701)
E0707

>  <Name> (701)
Nomegestrol Acetate

>  <Target> (701)
Estrogen/progestogen Receptor

>  <Form> (701)
free base

>  <CAS> (701)
58652-20-3

>  <URL> (701)
http://www.selleckchem.com/products/nomegestrol-acetate.html

$$$$

csChFnd80/08042311042D

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M  END
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8428

>  <Formula> (702)
C10H5ClN4O5S

>  <MolWeight> (702)
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>  <Cat> (702)
E0783

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SM-7368

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>  <Form> (702)
free base

>  <CAS> (702)
380623-76-7

>  <URL> (702)
http://www.selleckchem.com/products/sm-7368.html

$$$$

csChFnd80/08042311042D

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M  END
>  <Mol_ID> (703)
8460

>  <Formula> (703)
C14H13NO2

>  <MolWeight> (703)
227.25852

>  <Cat> (703)
E0935

>  <Name> (703)
MS7972

>  <Target> (703)
p53

>  <Form> (703)
free base

>  <CAS> (703)
352553-42-5

>  <URL> (703)
http://www.selleckchem.com/products/ms7972.html

$$$$

csChFnd80/08042311042D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (704)
8462

>  <Formula> (704)
C23H30O4

>  <MolWeight> (704)
370.4819

>  <Cat> (704)
E0937

>  <Name> (704)
Segesterone acetate

>  <Synonyms> (704)
Nestoron, ST-1435

>  <Target> (704)
Estrogen/progestogen Receptor

>  <Form> (704)
free base

>  <CAS> (704)
7759-35-5

>  <URL> (704)
http://www.selleckchem.com/products/segesterone.html

$$$$

csChFnd80/08042311042D

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M  END
>  <Mol_ID> (705)
8499

>  <Formula> (705)
C29H28F3NO5S2

>  <MolWeight> (705)
591.6615296

>  <Cat> (705)
E1142

>  <Name> (705)
GSK2033

>  <Target> (705)
Liver X Receptor

>  <Form> (705)
free base

>  <CAS> (705)
1221277-90-2

>  <URL> (705)
http://www.selleckchem.com/products/gsk2033.html

$$$$

csChFnd80/08042311042D

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>  <Mol_ID> (706)
8648

>  <Formula> (706)
C9H18O

>  <MolWeight> (706)
142.23862

>  <Cat> (706)
E0532

>  <Name> (706)
Menotropin

>  <Synonyms> (706)
Human Menopausal Gonadotrophin

>  <Target> (706)
Estrogen/progestogen Receptor

>  <Form> (706)
free base

>  <CAS> (706)
61489-71-2

>  <URL> (706)
http://www.selleckchem.com/products/menotropin.html

$$$$

csChFnd80/08042311042D

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   10.2702    3.0594    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   15.5202    3.0594    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 37  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  1  0  0  0
 34 36  1  0  0  0  0
A   38
.
A   39
.
M  END
>  <Mol_ID> (707)
8658

>  <Formula> (707)
C12H12Mg3O18P2R2

>  <MolWeight> (707)
579.075402

>  <Cat> (707)
E2692

>  <Name> (707)
L-Ascorbic acid 2-phosphate sesquimagnesium salt

>  <Synonyms> (707)
2-Phospho-L-ascorbic acid magnesium

>  <Target> (707)
phosphatase,RUNX

>  <Form> (707)
sesquimagnesium salt

>  <CAS> (707)
113170-55-1

>  <URL> (707)
http://www.selleckchem.com/products/l-ascorbic-acid-2-phosphate-sesquimagnesium-salt.html

$$$$

csChFnd80/08042311042D

 31 36  0  0  0  0  0  0  0  0999 V2000
    5.0336    1.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    2.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9435    8.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0039    8.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    4.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7404    3.7001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4961    3.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9528    4.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0633    2.1952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9528    5.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4475    2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    5.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208    3.3168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7404    6.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2044    6.5487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 16  1  1  1  0  0  0
  2 16  1  0  0  0  0
  2 29  1  0  0  0  0
 20  3  1  6  0  0  0
 27  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  6  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
  7  9  1  0  0  0  0
  7 13  1  6  0  0  0
  8 10  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
 10 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  1  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 24  1  6  0  0  0
 16 23  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (708)
8683

>  <Formula> (708)
C27H40O4

>  <MolWeight> (708)
428.6041

>  <Cat> (708)
S2654

>  <Name> (708)
Neoruscogenin

>  <Synonyms> (708)
N/A

>  <Target> (708)
ROR

>  <Form> (708)
free base

>  <CAS> (708)
17676-33-4

>  <URL> (708)
http://www.selleckchem.com/products/neoruscogenin.html

$$$$

csChFnd80/08042311042D

 42 47  0  0  0  0  0  0  0  0999 V2000
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   11.0473    0.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9924    2.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4226    3.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9938    4.4329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.0638    8.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5838    8.1208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
 14  3  1  6  0  0  0
 20  4  1  1  0  0  0
  5 24  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 33  1  0  0  0  0
  9 37  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
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 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  2  0  0  0  0
 16 25  1  6  0  0  0
 17 23  1  0  0  0  0
 17 27  2  0  0  0  0
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 19 22  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 29  1  1  0  0  0
 23 30  2  0  0  0  0
 24 28  1  0  0  0  0
 25 32  2  0  0  0  0
 25 34  1  0  0  0  0
 26 28  2  0  0  0  0
 27 31  1  0  0  0  0
 29 35  2  0  0  0  0
 29 36  1  0  0  0  0
 30 33  1  0  0  0  0
 31 33  2  0  0  0  0
 32 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (709)
8684

>  <Formula> (709)
C30H26O12

>  <MolWeight> (709)
578.52024

>  <Cat> (709)
S3290

>  <Name> (709)
Procyanidin B2

>  <Synonyms> (709)
PCB2

>  <Target> (709)
NLRP3,PPAR

>  <Form> (709)
free base

>  <CAS> (709)
29106-49-8

>  <URL> (709)
http://www.selleckchem.com/products/procyanidin-b2.html

$$$$

csChFnd80/08042311042D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    7.4697    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
 10  2  1  6  0  0  0
 13  3  1  1  0  0  0
  4 18  2  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
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  6 36  1  0  0  0  0
  7 33  1  0  0  0  0
  7 37  1  0  0  0  0
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  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  6  0  0  0
 10 13  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 16  1  6  0  0  0
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 14 17  2  0  0  0  0
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 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 22  1  0  0  0  0
 19 25  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  2  0  0  0  0
 22 26  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 26  1  0  0  0  0
 27 33  2  0  0  0  0
 28 33  1  0  0  0  0
 29 34  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (710)
8687

>  <Formula> (710)
C29H31NO7

>  <MolWeight> (710)
505.55894

>  <Cat> (710)
S7428

>  <Name> (710)
Rocaglamide

>  <Synonyms> (710)
Roc-A

>  <Target> (710)
eIF,HSP (HSP90),NF-¦ÊB

>  <Form> (710)
free base

>  <CAS> (710)
84573-16-0

>  <URL> (710)
http://www.selleckchem.com/products/rocaglamide.html

$$$$

csChFnd80/08042311042D

 40 45  0  0  0  0  0  0  0  0999 V2000
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   14.0185    9.8575    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
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  4  9  1  0  0  0  0
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 12  5  1  0  0  0  0
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 17 25  1  6  0  0  0
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 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  6  0  0  0
 23 30  1  6  0  0  0
 28 31  1  6  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
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 36 28  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (711)
8689

>  <Formula> (711)
C28H38O6

>  <MolWeight> (711)
470.59772

>  <Cat> (711)
S8587

>  <Name> (711)
Withaferin A

>  <Synonyms> (711)
WA, WFA

>  <Target> (711)
NF-¦ÊB

>  <Form> (711)
free base

>  <CAS> (711)
5119-48-2

>  <URL> (711)
http://www.selleckchem.com/products/withaferin-a.html

$$$$

csChFnd80/08042311042D

 31 32  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  2  0  0  0  0
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  6  7  1  0  0  0  0
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 10 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
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 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
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 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
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 29 31  2  0  0  0  0
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M  END
>  <Mol_ID> (712)
8697

>  <Formula> (712)
C25H28O6

>  <MolWeight> (712)
424.48622

>  <Cat> (712)
E2644

>  <Name> (712)
Tetramethylcurcumin

>  <Synonyms> (712)
FLLL31

>  <Target> (712)
STAT

>  <Form> (712)
free base

>  <CAS> (712)
52328-97-9

>  <URL> (712)
http://www.selleckchem.com/products/tetramethylcurcumin.html

$$$$

csChFnd80/08042311042D

 41 45  0  0  0  0  0  0  0  0999 V2000
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 25  5  1  6  0  0  0
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M  END
>  <Mol_ID> (713)
8725

>  <Formula> (713)
C26H32O11

>  <MolWeight> (713)
520.52568

>  <Cat> (713)
S7956

>  <Name> (713)
Brusatol

>  <Synonyms> (713)
NSC 172924

>  <Target> (713)
Nrf2

>  <Form> (713)
Free base

>  <CAS> (713)
14907-98-3

>  <URL> (713)
http://www.selleckchem.com/products/brusatol.html

$$$$

csChFnd80/08042311042D

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    7.9747   14.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 23  2  0  0  0  0
  3 35  1  0  0  0  0
  4 35  2  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 22  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 21  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
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (714)
8727

>  <Formula> (714)
C29H46N2O3S

>  <MolWeight> (714)
502.75214

>  <Cat> (714)
S8046

>  <Name> (714)
GW7647

>  <Target> (714)
PPAR

>  <Form> (714)
Free base

>  <CAS> (714)
265129-71-3

>  <URL> (714)
http://www.selleckchem.com/products/gw7647.html

$$$$

csChFnd80/08042311042D

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    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8555   11.6992    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   11.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8471    4.7856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    6.5833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2084    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.3710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3244    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2396    3.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4186    9.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7906    9.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   10.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816   10.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412   11.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 13  1  0  0  0  0
  1 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7 22  1  0  0  0  0
  8 38  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  6  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  6  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (715)
8729

>  <Formula> (715)
C30H30Cl2N4O4

>  <MolWeight> (715)
581.4896

>  <Cat> (715)
S8059

>  <Name> (715)
Nutlin-3a

>  <Synonyms> (715)
(-)-Nutlin-3

>  <Target> (715)
Apoptosis related,Autophagy,MDM2/MDMX,p53

>  <Form> (715)
Free base

>  <CAS> (715)
675576-98-4

>  <URL> (715)
http://www.selleckchem.com/products/nutlin-3a.html

$$$$

csChFnd80/08042311042D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.4229    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104   10.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8477    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4850    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7640    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7008    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0008    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1966    2.9991    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
  7  9  2  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  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  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
 26 28  1  0  0  0  0
 18 29  1  0  0  0  0
 14 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 14  1  0  0  0  0
 12 35  2  0  0  0  0
M  END
>  <Mol_ID> (716)
8749

>  <Formula> (716)
C27H22ClN3O4

>  <MolWeight> (716)
487.93428

>  <Cat> (716)
S0037

>  <Name> (716)
Nidufexor (LMB-763)

>  <Synonyms> (716)
N/A

>  <Target> (716)
FXR

>  <Form> (716)
Free base

>  <CAS> (716)
1773489-72-7

>  <URL> (716)
http://www.selleckchem.com/products/nidufexor-lmb-763.html

$$$$

csChFnd80/08042311042D

 34 37  0  0  0  0  0  0  0  0999 V2000
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  2  6  2  0  0  0  0
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  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 30  1  0  0  0  0
  8 17  2  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
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 31  1  0  0  0  0
 12 34  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  2  0  0  0  0
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 20 22  1  0  0  0  0
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 22 26  2  0  0  0  0
 22 30  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (717)
8768

>  <Formula> (717)
C22H20ClF3N4O3S

>  <MolWeight> (717)
512.9324096

>  <Cat> (717)
S0345

>  <Name> (717)
Smurf1-IN-A01

>  <Synonyms> (717)
A01, SMURF1 inhibitor A01

>  <Target> (717)
E3 Ligase 

>  <Form> (717)
Free base

>  <CAS> (717)
1007647-73-5

>  <URL> (717)
http://www.selleckchem.com/products/smurf1-in-a01.html

$$$$

csChFnd80/08042311042D

 37 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (718)
8772

>  <Formula> (718)
C28H27Cl2N3O4

>  <MolWeight> (718)
540.43768

>  <Cat> (718)
S0403

>  <Name> (718)
LY2562175

>  <Synonyms> (718)
N/A

>  <Target> (718)
FXR

>  <Form> (718)
Free base

>  <CAS> (718)
1103500-20-4

>  <URL> (718)
http://www.selleckchem.com/products/ly2562175.html

$$$$

csChFnd80/08042311042D

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8843

>  <Formula> (719)
C129H230N36O29S

>  <MolWeight> (719)
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>  <Cat> (719)
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>  <Synonyms> (719)
NF-¦ÊB SN50

>  <Target> (719)
NF-¦ÊB

>  <Form> (719)
Free base

>  <CAS> (719)
213546-53-3

>  <URL> (719)
http://www.selleckchem.com/products/sn50.html

$$$$

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>  <Mol_ID> (720)
8850

>  <Formula> (720)
C23H18Cl2F3NO4S

>  <MolWeight> (720)
532.3595296

>  <Cat> (720)
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>  <Name> (720)
GSK805

>  <Synonyms> (720)
JNJ 56914845, GSK-2336805

>  <Target> (720)
Others

>  <Form> (720)
Free base

>  <CAS> (720)
1426802-50-7

>  <URL> (720)
http://www.selleckchem.com/products/gsk805.html

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8892

>  <Formula> (721)
C27H23F6NO6S

>  <MolWeight> (721)
603.5300392

>  <Cat> (721)
S8860

>  <Name> (721)
Cintirorgon (LYC-55716)

>  <Synonyms> (721)
N/A

>  <Target> (721)
ROR

>  <Form> (721)
Free base

>  <CAS> (721)
2055536-64-4

>  <URL> (721)
http://www.selleckchem.com/products/cintirorgon-lyc-55716.html

$$$$

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8909

>  <Formula> (722)
C24H28F4N6

>  <MolWeight> (722)
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>  <Cat> (722)
S8958

>  <Name> (722)
Camizestrant (AZD9833)

>  <Synonyms> (722)
N/A

>  <Target> (722)
Estrogen/progestogen Receptor

>  <Form> (722)
Free base

>  <CAS> (722)
2222844-89-3

>  <URL> (722)
http://www.selleckchem.com/products/azd9833.html

$$$$

csChFnd80/08042311042D

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M  END
>  <Mol_ID> (723)
8917

>  <Formula> (723)
C52H86O21

>  <MolWeight> (723)
1047.22664

>  <Cat> (723)
S9177

>  <Name> (723)
Gypenoside XLIX

>  <Synonyms> (723)
N/A

>  <Target> (723)
PPAR

>  <Form> (723)
Free base

>  <CAS> (723)
94987-08-3

>  <URL> (723)
http://www.selleckchem.com/products/gypenoside-xlix.html

$$$$

csChFnd80/08042311042D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (724)
8922

>  <Formula> (724)
C30H40Cl2N2O2

>  <MolWeight> (724)
531.5568

>  <Cat> (724)
S9629

>  <Name> (724)
Elacestrant (RAD1901) Dihydrochloride

>  <Synonyms> (724)
N/A

>  <Target> (724)
Estrogen/progestogen Receptor

>  <Form> (724)
Dihydrochloride

>  <CAS> (724)
1349723-93-8

>  <URL> (724)
http://www.selleckchem.com/products/elacestrant.html

$$$$

csChFnd80/08042311042D

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M  END
>  <Mol_ID> (725)
8929

>  <Formula> (725)
C21H22N4O3

>  <MolWeight> (725)
378.42438

>  <Cat> (725)
S9702

>  <Name> (725)
Finerenone

>  <Synonyms> (725)
FIN, BAY 94-8862

>  <Target> (725)
Mineralocorticoid Receptor

>  <Form> (725)
Free base

>  <CAS> (725)
1050477-31-0

>  <URL> (725)
http://www.selleckchem.com/products/finerenone.html

$$$$

csChFnd80/08042311042D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (726)
8939

>  <Formula> (726)
C24H19F4N5O2S

>  <MolWeight> (726)
517.4985728

>  <Cat> (726)
S9898

>  <Name> (726)
Proxalutamide (GT0918)

>  <Synonyms> (726)
N/A

>  <Target> (726)
Androgen Receptor

>  <Form> (726)
Free base

>  <CAS> (726)
1398046-21-3

>  <URL> (726)
http://www.selleckchem.com/products/proxalutamide-gt0918.html

$$$$

csChFnd80/08042311042D

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M  END
>  <Mol_ID> (727)
8964

>  <Formula> (727)
C26H25F3N2O4S

>  <MolWeight> (727)
518.5479096

>  <Cat> (727)
E0326

>  <Name> (727)
S18-000003

>  <Synonyms> (727)
N/A

>  <Target> (727)
ROR

>  <Form> (727)
Free base

>  <CAS> (727)
2068119-11-7

>  <URL> (727)
http://www.selleckchem.com/products/s18-000003.html

$$$$

csChFnd80/08042311042D

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 23 24  1  0  0  0  0
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  5 26  1  0  0  0  0
M  END
>  <Mol_ID> (728)
8976

>  <Formula> (728)
C24H22N2O3

>  <MolWeight> (728)
386.44308

>  <Cat> (728)
E0940

>  <Name> (728)
Propyl pyrazole triol (PPT)

>  <Target> (728)
Estrogen/progestogen Receptor

>  <Form> (728)
Free base

>  <CAS> (728)
263717-53-9

>  <URL> (728)
http://www.selleckchem.com/products/propyl-pyrazole-triol-ppt-.html

$$$$

csChFnd80/08042311042D

 41 46  0  0  0  0  0  0  0  0999 V2000
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M  END
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8986

>  <Formula> (729)
C27H22F4N6O3S

>  <MolWeight> (729)
586.5605928

>  <Cat> (729)
E1091

>  <Name> (729)
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>  <Synonyms> (729)
CORT125134

>  <Target> (729)
Glucocorticoid Receptor

>  <Form> (729)
Free base

>  <CAS> (729)
1496510-51-0

>  <URL> (729)
http://www.selleckchem.com/products/relacorilant.html

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csChFnd80/08042311042D

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9001

>  <Formula> (730)
C25H27N3O3

>  <MolWeight> (730)
417.50018

>  <Cat> (730)
E1204

>  <Name> (730)
NVP-DKY709

>  <Target> (730)
Others

>  <Form> (730)
Free base

>  <CAS> (730)
2291360-73-9

>  <URL> (730)
http://www.selleckchem.com/products/nvp-dky709.html

$$$$

csChFnd80/08042311042D

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9003

>  <Formula> (731)
C32H32FN5O4

>  <MolWeight> (731)
569.6259832

>  <Cat> (731)
E1208

>  <Name> (731)
NPX800

>  <Target> (731)
HSP (HSP90)

>  <Form> (731)
Free base

>  <CAS> (731)
1693734-80-3

>  <URL> (731)
http://www.selleckchem.com/products/npx800.html

$$$$

csChFnd80/08042311042D

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>  <Mol_ID> (732)
9006

>  <Formula> (732)
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>  <MolWeight> (732)
259.691

>  <Cat> (732)
E1245

>  <Name> (732)
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>  <Target> (732)
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>  <Form> (732)
Free base

>  <CAS> (732)
30195-30-3

>  <URL> (732)
http://www.selleckchem.com/products/ro5-3335.html

$$$$

csChFnd80/08042311042D

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146670-40-8

>  <URL> (734)
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M  END
>  <Mol_ID> (735)
9064

>  <Formula> (735)
C108H206N52O24

>  <MolWeight> (735)
2617.12524

>  <Cat> (735)
S8187

>  <Name> (735)
ReACp53

>  <Synonyms> (735)
N/A

>  <Target> (735)
p53

>  <Form> (735)
Free base

>  <URL> (735)
http://www.selleckchem.com/products/reacp53.html

$$$$

csChFnd80/08042311042D

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    9.9996    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7996    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6996    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0996    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1996    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8996    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2996    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9996    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  2  0  0  0  0
  4 23  2  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 18 10  1  1  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
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 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (739)
9110

>  <Formula> (739)
C28H27N3O4

>  <MolWeight> (739)
469.53168

>  <Cat> (739)
E1184

>  <Name> (739)
CFT7455

>  <Target> (739)
Others

>  <Form> (739)
Free base

>  <CAS> (739)
2504235-67-8

>  <URL> (739)
https://www.selleckchem.com/products/cft7455.html

$$$$

csChFnd80/08042311042D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    4.1375    8.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373    8.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 S   0  0  0  0  0  6  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  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  2  0  0  0  0
 13 17  1  0  0  0  0
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 15 17  1  0  0  0  0
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 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (740)
9112

>  <Formula> (740)
C17H17FN2O4S

>  <MolWeight> (740)
364.3912832

>  <Cat> (740)
E1239

>  <Name> (740)
Apararenone

>  <Synonyms> (740)
MT-3995

>  <Target> (740)
Mineralocorticoid Receptor

>  <Form> (740)
Free base

>  <CAS> (740)
945966-46-1

>  <URL> (740)
https://www.selleckchem.com/products/apararenone.html

$$$$
