
csChFnd80/02122510012D

 56 61  0  0  0  0  0  0  0  0999 V2000
    5.2206   -9.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7361   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5237   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  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
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 18 23  1  0  0  0  0
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 25 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 31 33  1  0  0  0  0
 30 36  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  0  0  0  0
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 48 50  1  0  0  0  0
 23 51  2  0  0  0  0
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 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
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 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1)
1

>  <Formula> (1)
C42H45ClN6O5S2

>  <MolWeight> (1)
813.4269

>  <Cat> (1)
S1002

>  <Name> (1)
ABT-737

>  <Synonyms> (1)
N/A

>  <Target> (1)
Apoptosis related,Autophagy,Bcl-2,Mitophagy

>  <Form> (1)
free base

>  <CAS> (1)
852808-04-9

>  <URL> (1)
http://selleckchem.com/products/ABT-737.html

$$$$
untitled.cdx
csChFnd80/02122510012D

 28 31  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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 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
 21 27  1  0  0  0  0
  7 28  1  0  0  0  0
M  END
>  <Mol_ID> (2)
2

>  <Formula> (2)
C21H18FN5O

>  <MolWeight> (2)
375.3989232

>  <Cat> (2)
S1003

>  <Name> (2)
Linifanib (ABT-869)

>  <Synonyms> (2)
AL39324,RG3635

>  <Target> (2)
Apoptosis related,Autophagy,CSF-1R,FLT3,PDGFR,VEGFR

>  <Form> (2)
free base

>  <CAS> (2)
796967-16-3

>  <URL> (2)
http://selleckchem.com/products/ABT-869.html

$$$$
untitled.cdx
csChFnd80/02122510012D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   10.7916    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1185    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1553    3.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4867    2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5271    3.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2361    5.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9046    5.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8642    4.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (3)
4

>  <Formula> (3)
C22H18N4OS

>  <MolWeight> (3)
386.46952

>  <Cat> (3)
S1005

>  <Name> (3)
Axitinib (AG 013736)

>  <Synonyms> (3)
AG 013736

>  <Target> (3)
c-Kit,PDGFR,VEGFR

>  <Form> (3)
free base

>  <CAS> (3)
319460-85-0

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

$$$$
untitled.cdx
csChFnd80/02122510012D

 38 43  0  0  0  0  0  0  0  0999 V2000
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    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 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 21  1  0  0  0  0
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 27 22  1  0  0  0  0
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M  END
>  <Mol_ID> (4)
5

>  <Formula> (4)
C27H32ClN5O5

>  <MolWeight> (4)
542.02648

>  <Cat> (4)
S1006

>  <Name> (4)
Saracatinib (AZD0530)

>  <Synonyms> (4)
N/A

>  <Target> (4)
Autophagy,EGFR,Src

>  <Form> (4)
free base

>  <CAS> (4)
379231-04-6

>  <URL> (4)
http://selleckchem.com/products/AZD0530.html

$$$$
azd6244.cdx
csChFnd80/02122510012D

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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (5)
6

>  <Formula> (5)
C17H15BrClFN4O3

>  <MolWeight> (5)
457.6814032

>  <Cat> (5)
S1008

>  <Name> (5)
Selumetinib (AZD6244)

>  <Synonyms> (5)
ARRY-142886

>  <Target> (5)
Apoptosis related,MEK

>  <Form> (5)
free base

>  <CAS> (5)
606143-52-6

>  <URL> (5)
http://selleckchem.com/products/AZD6244.html

$$$$
untitled.cdx
csChFnd80/02122510012D

 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
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 10 14  1  1  0  0  0
 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (6)
8

>  <Formula> (6)
C19H25BN4O4

>  <MolWeight> (6)
384.2372

>  <Cat> (6)
S1013

>  <Name> (6)
Bortezomib (PS-341)

>  <Synonyms> (6)
Velcade, LDP-341, MLM341, NSC 681239,PS-341

>  <Target> (6)
Autophagy,Cathepsin B,Cysteine Protease,ERK,NF-¦ÊB,Proteasome

>  <Form> (6)
Free Base

>  <CAS> (6)
179324-69-7

>  <URL> (6)
http://selleckchem.com/products/Bortezomib.html

$$$$
CI1040.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (7)
11

>  <Formula> (7)
C17H14ClF2IN2O2

>  <MolWeight> (7)
478.6595364

>  <Cat> (7)
S1020

>  <Name> (7)
PD184352 (CI-1040)

>  <Synonyms> (7)
N/A

>  <Target> (7)
Apoptosis related,MEK

>  <Form> (7)
free base

>  <CAS> (7)
212631-79-3

>  <URL> (7)
http://selleckchem.com/products/CI-1040-(PD184352).html

$$$$
untitled.cdx
csChFnd80/02122510012D

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    3.6373    9.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    4.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3990    3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.4901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    7.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  9  1  6  0  0  0
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  3 14  1  1  0  0  0
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 23 25  2  0  0  0  0
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 30 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 47 52  1  1  0  0  0
 51 53  1  0  0  0  0
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 53 55  1  0  0  0  0
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 68 70  1  1  0  0  0
 28 69  1  0  0  0  0
 69 71  2  0  0  0  0
M  END
>  <Mol_ID> (8)
13

>  <Formula> (8)
C53H84NO14P

>  <MolWeight> (8)
990.206121

>  <Cat> (8)
S1022

>  <Name> (8)
Ridaforolimus (Deforolimus, MK-8669)

>  <Synonyms> (8)
AP23573

>  <Target> (8)
FKBP,mTOR

>  <Form> (8)
free base

>  <CAS> (8)
572924-54-0

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

$$$$
untitled.cdx
csChFnd80/02122510012D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    1.2124    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
  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  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 10  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
  9 18  2  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (9)
18

>  <Formula> (9)
C13H13N3O3

>  <MolWeight> (9)
259.26062

>  <Cat> (9)
S1029

>  <Name> (9)
Lenalidomide (CC-5013)

>  <Synonyms> (9)
CC-5013

>  <Target> (9)
Apoptosis related,Caspase,E3 Ligase ,E3 ligase Ligand,TNF-alpha,VEGFR

>  <Form> (9)
free base

>  <CAS> (9)
191732-72-6

>  <URL> (9)
https://www.selleckchem.com/products/lenalidomide-s1029.html

$$$$
untitled.cdx
csChFnd80/02122510012D

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.0589    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2714    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4838    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8507    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5249    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (10)
19

>  <Formula> (10)
C21H23N3O2

>  <MolWeight> (10)
349.42622

>  <Cat> (10)
S1030

>  <Name> (10)
Panobinostat (LBH589)

>  <Synonyms> (10)
NVP-LBH589

>  <Target> (10)
Apoptosis related,Autophagy,HDAC,HIV Protease

>  <Form> (10)
Free Base

>  <CAS> (10)
404950-80-7

>  <URL> (10)
http://selleckchem.com/products/LBH-589.html

$$$$
untitled.cdx
csChFnd80/02122510012D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0579    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.4024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    5.6097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  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
 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
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
  7 19  2  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (11)
23

>  <Formula> (11)
C16H14F3IN2O4

>  <MolWeight> (11)
482.1930396

>  <Cat> (11)
S1036

>  <Name> (11)
Mirdametinib (PD0325901)

>  <Synonyms> (11)
N/A

>  <Target> (11)
MEK

>  <Form> (11)
free base

>  <CAS> (11)
391210-10-9

>  <URL> (11)
http://selleckchem.com/products/PD-0325901.html

$$$$
AR-42.cdx
csChFnd80/02122510012D

 23 24  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  1  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
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M  END
>  <Mol_ID> (12)
25

>  <Formula> (12)
C18H20N2O3

>  <MolWeight> (12)
312.363

>  <Cat> (12)
S2244

>  <Name> (12)
AR-42

>  <Synonyms> (12)
HDAC-42

>  <Target> (12)
HDAC

>  <Form> (12)
free base

>  <CAS> (12)
935881-37-1

>  <URL> (12)
http://selleckchem.com/products/AR-42-HDAC-42.html

$$$$
1.cdx
csChFnd80/02122510012D

 26 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 14 10  1  0  0  0  0
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 26  7  1  0  0  0  0
M  END
>  <Mol_ID> (13)
26

>  <Formula> (13)
C19H16N4O3

>  <MolWeight> (13)
348.35534

>  <Cat> (13)
S1038

>  <Name> (13)
PI-103

>  <Synonyms> (13)
N/A

>  <Target> (13)
Apoptosis related,Autophagy,DNA-PK,mTOR,PI3K

>  <Form> (13)
free base

>  <CAS> (13)
371935-74-9

>  <URL> (13)
http://selleckchem.com/products/PI-103.html

$$$$
vorinostat.cdx
csChFnd80/02122510012D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (14)
31

>  <Formula> (14)
C14H20N2O3

>  <MolWeight> (14)
264.3202

>  <Cat> (14)
S1047

>  <Name> (14)
Vorinostat (SAHA)

>  <Synonyms> (14)
SAHA,MK0683, Suberoylanilide hydroxamic acid, Zolinza

>  <Target> (14)
Autophagy,HDAC,HPV

>  <Form> (14)
free base

>  <CAS> (14)
149647-78-9

>  <URL> (14)
http://selleckchem.com/products/Vorinostat-saha.html

$$$$
untitled.cdx
csChFnd80/02122510012D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 20  9  1  0  0  0  0
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M  END
>  <Mol_ID> (15)
32

>  <Formula> (15)
C23H28N8OS

>  <MolWeight> (15)
464.58642

>  <Cat> (15)
S1048

>  <Name> (15)
Tozasertib

>  <Synonyms> (15)
VX-680, MK-0457

>  <Target> (15)
Aurora Kinase,Autophagy,Bcr-Abl,FLT3

>  <Form> (15)
free base

>  <CAS> (15)
639089-54-6

>  <URL> (15)
http://selleckchem.com/products/VX-680(MK-0457).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/02122510012D

 20 19  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (16)
33

>  <Formula> (16)
C14H23Cl2N3O

>  <MolWeight> (16)
320.25792

>  <Cat> (16)
S1049

>  <Name> (16)
Y-27632 2HCl

>  <Synonyms> (16)
N/A

>  <Target> (16)
Autophagy,ROCK

>  <Form> (16)
Dihydrochloride

>  <CAS> (16)
129830-38-2

>  <URL> (16)
http://selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/02122510012D

 27 28  0  0  0  0  0  0  0  0999 V2000
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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (17)
34

>  <Formula> (17)
C19H20N4O2S2

>  <MolWeight> (17)
400.5177

>  <Cat> (17)
S1052

>  <Name> (17)
Elesclomol (STA-4783)

>  <Synonyms> (17)
N/A

>  <Target> (17)
Apoptosis related,HSP (HSP90)

>  <Form> (17)
free base

>  <CAS> (17)
488832-69-5

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

$$$$
untitled.cdx
csChFnd80/02122510012D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.6742    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    0.7000    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
   15.7280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9362    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 N   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
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 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
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (18)
35

>  <Formula> (18)
C21H20N4O3

>  <MolWeight> (18)
376.4085

>  <Cat> (18)
S1053

>  <Name> (18)
Entinostat (MS-275)

>  <Synonyms> (18)
SNDX-275

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

>  <Form> (18)
free base

>  <CAS> (18)
209783-80-2

>  <URL> (18)
http://selleckchem.com/products/MS-275.html

$$$$
1.cdx
csChFnd80/02122510012D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    2.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5320    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1116    4.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1520    5.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5826    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1903    6.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8992    5.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567    7.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5167    5.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    3.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    4.6284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    4.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    4.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    6.0235    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  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
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  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 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (19)
37

>  <Formula> (19)
C21H23N3O4S

>  <MolWeight> (19)
413.49002

>  <Cat> (19)
S1057

>  <Name> (19)
Obatoclax Mesylate (GX15-070)

>  <Synonyms> (19)
N/A

>  <Target> (19)
Autophagy,Bcl-2

>  <Form> (19)
Mesylate

>  <CAS> (19)
803712-79-0

>  <URL> (19)
http://selleckchem.com/products/Obatoclax-Mesylate.html

$$$$
AZD2281.cdx
csChFnd80/02122510012D

 32 36  0  0  0  0  0  0  0  0999 V2000
   10.8867    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    5.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.6076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    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
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  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 27  1  0  0  0  0
 27 20  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 30  1  0  0  0  0
M  END
>  <Mol_ID> (20)
38

>  <Formula> (20)
C24H23FN4O3

>  <MolWeight> (20)
434.4628232

>  <Cat> (20)
S1060

>  <Name> (20)
Olaparib (AZD2281)

>  <Synonyms> (20)
Ku-0059436

>  <Target> (20)
Autophagy,Mitophagy,PARP

>  <Form> (20)
free base

>  <CAS> (20)
763113-22-0

>  <URL> (20)
http://selleckchem.com/products/AZD2281(Olaparib).html

$$$$
untitled.cdx
csChFnd80/02122510012D

 36 40  0  0  0  0  0  0  0  0999 V2000
    6.4614    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4614    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8863    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2532    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8986    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7660    2.2281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (21)
40

>  <Formula> (21)
C28H30N6OS

>  <MolWeight> (21)
498.6424

>  <Cat> (21)
S1064

>  <Name> (21)
Masitinib (AB1010)

>  <Synonyms> (21)
N/A

>  <Target> (21)
c-Kit,PDGFR

>  <Form> (21)
free base

>  <CAS> (21)
790299-79-5

>  <URL> (21)
http://selleckchem.com/products/Masitinib-(AB1010).html

$$$$
untitled.cdx
csChFnd80/02122510012D

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   12.2847    5.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9681    7.2270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (22)
41

>  <Formula> (22)
C23H27N7O3S2

>  <MolWeight> (22)
513.63558

>  <Cat> (22)
S1065

>  <Name> (22)
Pictilisib (GDC-0941)

>  <Synonyms> (22)
RG7321

>  <Target> (22)
Apoptosis related,Autophagy,PI3K

>  <Form> (22)
free base

>  <CAS> (22)
957054-30-7

>  <URL> (22)
http://selleckchem.com/products/GDC-0941.html

$$$$
untitled.cdx
csChFnd80/02122510012D

 29 33  0  0  0  0  0  0  0  0999 V2000
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    3.7942    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 11  7  2  0  0  0  0
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 18 12  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (23)
42

>  <Formula> (23)
C22H16N4O3

>  <MolWeight> (23)
384.38744

>  <Cat> (23)
S1067

>  <Name> (23)
SB431542

>  <Synonyms> (23)
N/A

>  <Target> (23)
TGF-beta/Smad

>  <Form> (23)
free base

>  <CAS> (23)
301836-41-9

>  <URL> (23)
http://selleckchem.com/products/SB-431542.html

$$$$
NVP-AUY922 .cdx
csChFnd80/02122510012D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.1170    9.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 16 12  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
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 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 22  1  0  0  0  0
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 28 29  1  0  0  0  0
 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
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
M  END
>  <Mol_ID> (24)
43

>  <Formula> (24)
C26H31N3O5

>  <MolWeight> (24)
465.54144

>  <Cat> (24)
S1069

>  <Name> (24)
Luminespib (NVP-AUY922)

>  <Synonyms> (24)
AUY-922, VER-52296

>  <Target> (24)
Apoptosis related,Autophagy,HSP (HSP90),IGF-1R

>  <Form> (24)
free base

>  <CAS> (24)
747412-49-3

>  <URL> (24)
http://selleckchem.com/products/NVP-AUY922.html

$$$$
1.cdx
csChFnd80/02122510012D

 30 34  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (25)
44

>  <Formula> (25)
C19H21F2N7O2

>  <MolWeight> (25)
417.4125464

>  <Cat> (25)
S1072

>  <Name> (25)
ZSTK474

>  <Synonyms> (25)
N/A

>  <Target> (25)
PI3K

>  <Form> (25)
free base

>  <CAS> (25)
475110-96-4

>  <URL> (25)
http://selleckchem.com/products/ZSTK474.html

$$$$

csChFnd80/02122510012D

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>  <Mol_ID> (26)
48

>  <Formula> (26)
C25H23Cl2N5O

>  <MolWeight> (26)
480.38902

>  <Cat> (26)
S1078

>  <Name> (26)
MK-2206 2HCl

>  <Synonyms> (26)
N/A

>  <Target> (26)
Akt,Apoptosis related,Autophagy

>  <Form> (26)
Dihydrochloride

>  <CAS> (26)
1032350-13-2

>  <URL> (26)
http://selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (27)
50

>  <Formula> (27)
C19H14Cl2N2O3S

>  <MolWeight> (27)
421.29706

>  <Cat> (27)
S1082

>  <Name> (27)
Vismodegib (GDC-0449)

>  <Synonyms> (27)
GDC-0449

>  <Target> (27)
Hedgehog/Smoothened

>  <Form> (27)
free base

>  <CAS> (27)
879085-55-9

>  <URL> (27)
http://selleckchem.com/products/GDC-0449.html

$$$$
untitled.cdx
csChFnd80/02122510012D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (28)
52

>  <Formula> (28)
C15H14N2O4S

>  <MolWeight> (28)
318.34766

>  <Cat> (28)
S1085

>  <Name> (28)
Belinostat (PXD101)

>  <Synonyms> (28)
PXD101,NSC726630, PX-105684

>  <Target> (28)
Autophagy,HDAC

>  <Form> (28)
free base

>  <CAS> (28)
866323-14-0

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

$$$$
untitled.cdx
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IGF-1R

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free base

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1089283-49-7

>  <URL> (30)
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956905-27-4

>  <URL> (31)
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Aurora Kinase

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free base

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869363-13-3

>  <URL> (33)
http://selleckchem.com/products/MLN8054.html

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Vatalanib (PTK787) 2HCl

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ZK 222584 (cpg-79787) 2HCl

>  <Target> (34)
VEGFR

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Dihydrochloride

>  <CAS> (34)
212141-51-0

>  <URL> (34)
http://selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

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Aurora Kinase

>  <Form> (35)
free base

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331771-20-1

>  <URL> (35)
http://selleckchem.com/products/ZM-447439.html

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>  <Mol_ID> (36)
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GDC-0879

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AR-00341677

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Raf

>  <Form> (36)
free base

>  <CAS> (36)
905281-76-7

>  <URL> (36)
http://selleckchem.com/products/GDC-0879.html

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>  <Mol_ID> (37)
67

>  <Formula> (37)
C26H19F3N4O

>  <MolWeight> (37)
460.4504696

>  <Cat> (37)
S1106

>  <Name> (37)
OSU-03012 (AR-12)

>  <Synonyms> (37)
N/A

>  <Target> (37)
PDPK1

>  <Form> (37)
free base

>  <CAS> (37)
742112-33-0

>  <URL> (37)
http://selleckchem.com/products/OSU-03012.html

$$$$
untitled.cdx
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>  <Mol_ID> (38)
69

>  <Formula> (38)
C26H30N6O3

>  <MolWeight> (38)
474.5548

>  <Cat> (38)
S1107

>  <Name> (38)
Danusertib (PHA-739358)

>  <Synonyms> (38)
N/A

>  <Target> (38)
Apoptosis related,Aurora Kinase,Autophagy,Bcr-Abl,c-RET,FGFR,Trk receptor

>  <Form> (38)
free base

>  <CAS> (38)
827318-97-8

>  <URL> (38)
http://selleckchem.com/products/PHA-739358(Danusertib).html

$$$$
untitled.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (39)
70

>  <Formula> (39)
C28H39N7O3

>  <MolWeight> (39)
521.65436

>  <Cat> (39)
S1109

>  <Name> (39)
BI 2536

>  <Synonyms> (39)
N/A

>  <Target> (39)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Myc,PLK

>  <Form> (39)
free base

>  <CAS> (39)
755038-02-9

>  <URL> (39)
http://selleckchem.com/products/BI-2536.html

$$$$
1.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (40)
72

>  <Formula> (40)
C34H34F2N4O6

>  <MolWeight> (40)
632.6537664

>  <Cat> (40)
S1111

>  <Name> (40)
Foretinib (GSK1363089)

>  <Synonyms> (40)
EXEL-2880, XL-880, GSK089

>  <Target> (40)
c-Kit,c-Met,FLT3,PDGFR,VEGFR

>  <Form> (40)
free base

>  <CAS> (40)
849217-64-7

>  <URL> (40)
http://selleckchem.com/products/XL880(GSK1363089,EXEL-2880).html

$$$$
Everolimus.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (41)
74

>  <Formula> (41)
C53H83NO14

>  <MolWeight> (41)
958.22442

>  <Cat> (41)
S1120

>  <Name> (41)
Everolimus (RAD001)

>  <Synonyms> (41)
RAD001,SDZ-RAD, Afinitor

>  <Target> (41)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (41)
free base

>  <CAS> (41)
159351-69-6

>  <URL> (41)
http://selleckchem.com/products/Everolimus(RAD001).html

$$$$
TW 37.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (42)
75

>  <Formula> (42)
C33H35NO6S

>  <MolWeight> (42)
573.6991

>  <Cat> (42)
S1121

>  <Name> (42)
TW-37

>  <Synonyms> (42)
N/A

>  <Target> (42)
Bcl-2

>  <Form> (42)
free base

>  <CAS> (42)
877877-35-5

>  <URL> (42)
http://selleckchem.com/products/TW-37.html

$$$$
726169-73-9.cdx
csChFnd80/02122510012D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (43)
76

>  <Formula> (43)
C23H20N6O

>  <MolWeight> (43)
396.4445

>  <Cat> (43)
S1122

>  <Name> (43)
Mocetinostat (MGCD0103)

>  <Synonyms> (43)
MG0103

>  <Target> (43)
Apoptosis related,Autophagy,HDAC

>  <Form> (43)
free base

>  <CAS> (43)
726169-73-9

>  <URL> (43)
http://selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
SRT1720.cdx
csChFnd80/02122510012D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (44)
77

>  <Formula> (44)
C25H24ClN7OS

>  <MolWeight> (44)
506.02236

>  <Cat> (44)
S1129

>  <Name> (44)
SRT1720 HCl

>  <Synonyms> (44)
N/A

>  <Target> (44)
Autophagy,Sirtuin

>  <Form> (44)
Hydrochloride

>  <CAS> (44)
1001645-58-4

>  <URL> (44)
http://selleckchem.com/products/SRT1720.html

$$$$
ino-1001.cdx
csChFnd80/02122510012D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (45)
78

>  <Formula> (45)
C7H8N2O

>  <MolWeight> (45)
136.15122

>  <Cat> (45)
S1132

>  <Name> (45)
3-Aminobenzamide

>  <Synonyms> (45)
3-ABA , 3-amino Benzamide, 3-AB

>  <Target> (45)
Apoptosis related,PARP

>  <Form> (45)
free base

>  <CAS> (45)
3544-24-9

>  <URL> (45)
https://www.selleckchem.com/products/3-aminobenzamide.html

$$$$
mln8237.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (46)
79

>  <Formula> (46)
C27H20ClFN4O4

>  <MolWeight> (46)
518.9235032

>  <Cat> (46)
S1133

>  <Name> (46)
Alisertib (MLN8237)

>  <Synonyms> (46)
N/A

>  <Target> (46)
Apoptosis related,Aurora Kinase,Autophagy

>  <Form> (46)
free base

>  <CAS> (46)
1028486-01-2

>  <URL> (46)
http://selleckchem.com/products/MLN8237.html

$$$$
AT9283.cdx
csChFnd80/02122510012D

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    3.6373    7.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4622    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7533    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7937    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  7  8  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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 10 14  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 19 23  1  0  0  0  0
 16 19  1  0  0  0  0
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  4  8  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (47)
81

>  <Formula> (47)
C19H23N7O2

>  <MolWeight> (47)
381.43162

>  <Cat> (47)
S1134

>  <Name> (47)
AT9283

>  <Synonyms> (47)
N/A

>  <Target> (47)
Aurora Kinase,Bcr-Abl,JAK

>  <Form> (47)
free base

>  <CAS> (47)
896466-04-9

>  <URL> (47)
http://selleckchem.com/products/AT9283.html

$$$$
untitled.cdx
csChFnd80/02122510012D

 42 43  0  0  0  0  0  0  0  0999 V2000
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    3.6373   12.6049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4870    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7210    5.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0780    6.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9717    7.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0780    7.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8656    8.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8656    9.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532   11.8587    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 13 19  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 20 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
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 27 32  1  0  0  0  0
 27 33  1  1  0  0  0
 32 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
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41  4  1  0  0  0  0
  3 42  2  0  0  0  0
 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (48)
83

>  <Formula> (48)
C31H43N3O8

>  <MolWeight> (48)
585.68842

>  <Cat> (48)
S1141

>  <Name> (48)
Tanespimycin (17-AAG)

>  <Synonyms> (48)
CP127374, NSC-330507, KOS 953

>  <Target> (48)
Apoptosis related,Autophagy,HSP (HSP90),Mitophagy

>  <Form> (48)
free base

>  <CAS> (48)
75747-14-7

>  <URL> (48)
http://selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$
17-DMAG.cdx
csChFnd80/02122510012D

 45 45  0  0  0  0  0  0  0  0999 V2000
    7.5791   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0124   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957   12.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957   14.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666   12.6049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   11.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5791    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7915    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3666    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7915    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0039    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0039    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4288    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2164    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4503    5.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4288    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6412    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6412    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8537    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8073    6.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7010    7.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3058    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3825   11.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700    9.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5169   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  2  0  0  0  0
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 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 27 32  1  0  0  0  0
 27 33  1  1  0  0  0
 32 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
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41  4  1  0  0  0  0
  3 42  2  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (49)
85

>  <Formula> (49)
C32H49ClN4O8

>  <MolWeight> (49)
653.20646

>  <Cat> (49)
S1142

>  <Name> (49)
Alvespimycin (17-DMAG) HCl

>  <Synonyms> (49)
NSC 707545,BMS 826476 HCl,KOS 1022

>  <Target> (49)
HSP (HSP90)

>  <Form> (49)
Hydrochloride

>  <CAS> (49)
467214-21-7

>  <URL> (49)
http://selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
untitled.cdx
csChFnd80/02122510012D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.3342    2.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    2.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    3.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    4.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6085    1.7473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9830    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5758    0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9652    0.3849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2311    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0061    2.4371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4994    2.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6470    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5262    0.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9153    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0628    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3311    1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4519    3.3288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3043    4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0360    3.5379    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  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 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 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (50)
88

>  <Formula> (50)
C17H24N4O2S2

>  <MolWeight> (50)
380.52806

>  <Cat> (50)
S1145

>  <Name> (50)
SNS-032 (BMS-387032)

>  <Synonyms> (50)
N/A

>  <Target> (50)
Apoptosis related,CDK

>  <Form> (50)
free base

>  <CAS> (50)
345627-80-7

>  <URL> (50)
http://selleckchem.com/products/SNS-032.html

$$$$
untitled.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (51)
89

>  <Formula> (51)
C26H30FN7O3

>  <MolWeight> (51)
507.5599032

>  <Cat> (51)
S1147

>  <Name> (51)
Barasertib (AZD1152-HQPA)

>  <Synonyms> (51)
AZD2811, INH-34, Barasertib-HQPA , Defosbarasertib

>  <Target> (51)
Aurora Kinase

>  <Form> (51)
free base

>  <CAS> (51)
722544-51-6

>  <URL> (51)
http://selleckchem.com/products/AZD1152-HQPA.html

$$$$
untitled.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (52)
92

>  <Formula> (52)
C17H14ClF2N3O3S

>  <MolWeight> (52)
413.8261664

>  <Cat> (52)
S1152

>  <Name> (52)
PLX-4720

>  <Synonyms> (52)
N/A

>  <Target> (52)
Raf

>  <Form> (52)
free base

>  <CAS> (52)
918505-84-7

>  <URL> (52)
http://selleckchem.com/products/PLX-4720.html

$$$$
Capecitabine.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (53)
95

>  <Formula> (53)
C15H22FN3O6

>  <MolWeight> (53)
359.3500832

>  <Cat> (53)
S1156

>  <Name> (53)
Capecitabine?(RO 09-1978)

>  <Synonyms> (53)
RO 09-1978

>  <Target> (53)
Apoptosis related,DNA/RNA Synthesis

>  <Form> (53)
free base

>  <CAS> (53)
154361-50-9

>  <URL> (53)
http://selleckchem.com/products/Capecitabine(Xeloda).html

$$$$
abt-751.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (54)
96

>  <Formula> (54)
C18H17N3O4S

>  <MolWeight> (54)
371.41028

>  <Cat> (54)
S1165

>  <Name> (54)
ABT-751 (E7010)

>  <Synonyms> (54)
N/A

>  <Target> (54)
Microtubule Associated

>  <Form> (54)
free base

>  <CAS> (54)
141430-65-1

>  <URL> (54)
http://selleckchem.com/products/ABT-751.html

$$$$
CP-724,714.cdx
csChFnd80/02122510012D

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N/A

>  <Target> (55)
EGFR,HER2

>  <Form> (55)
free base

>  <CAS> (55)
537705-08-1

>  <URL> (55)
http://selleckchem.com/products/CP-724714.html

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>  <Mol_ID> (56)
99

>  <Formula> (56)
C24H25ClN6O2

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>  <Cat> (56)
S1170

>  <Name> (56)
WZ3146

>  <Synonyms> (56)
N/A

>  <Target> (56)
EGFR

>  <Form> (56)
free base

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

>  <URL> (56)
http://selleckchem.com/products/WZ3146.html

$$$$
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>  <Mol_ID> (57)
100

>  <Formula> (57)
C18H20N6OS

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368.456

>  <Cat> (57)
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>  <Name> (57)
CYC116

>  <Synonyms> (57)
N/A

>  <Target> (57)
Aurora Kinase,VEGFR

>  <Form> (57)
free base

>  <CAS> (57)
693228-63-6

>  <URL> (57)
http://selleckchem.com/products/CYC116.html

$$$$
untitled.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (58)
101

>  <Formula> (58)
C21H20N4

>  <MolWeight> (58)
328.4103

>  <Cat> (58)
S1172

>  <Name> (58)
Serdemetan (JNJ-26854165)

>  <Synonyms> (58)
N/A

>  <Target> (58)
E3 Ligase ,p53

>  <Form> (58)
free base

>  <CAS> (58)
881202-45-5

>  <URL> (58)
http://selleckchem.com/products/JNJ-26854165.html

$$$$

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EGFR

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1213269-23-8

>  <URL> (59)
http://selleckchem.com/products/WZ4002.html

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103

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C14H15ClN6O

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HSP (HSP90)

>  <Form> (60)
free base

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848695-25-0

>  <URL> (60)
http://selleckchem.com/products/BIIB021.html

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NPI2358.cdx
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104

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C19H20N4O2

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Plinabulin (NPI-2358)

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N/A

>  <Target> (61)
Microtubule Associated,VDA

>  <Form> (61)
free base

>  <CAS> (61)
714272-27-2

>  <URL> (61)
http://selleckchem.com/products/NPI-2358.html

$$$$

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PD98059

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AhR,MEK

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free base

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167869-21-8

>  <URL> (62)
http://selleckchem.com/products/PD-98059.html

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EGFR

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free base

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1214265-57-2

>  <URL> (63)
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$$$$
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    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
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    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
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  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (64)
112

>  <Formula> (64)
C21H17NO3

>  <MolWeight> (64)
331.36458

>  <Cat> (64)
S1186

>  <Name> (64)
BIBR 1532

>  <Synonyms> (64)
N/A

>  <Target> (64)
Apoptosis related,Telomerase

>  <Form> (64)
free base

>  <CAS> (64)
321674-73-1

>  <URL> (64)
http://selleckchem.com/products/BIBR1532.html

$$$$
Fulvestrant.cdx
csChFnd80/02122510012D

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  7 21  1  6  0  0  0
 17 42  1  6  0  0  0
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  9 44  1  6  0  0  0
M  END
>  <Mol_ID> (65)
116

>  <Formula> (65)
C32H47F5O3S

>  <MolWeight> (65)
606.770796

>  <Cat> (65)
S1191

>  <Name> (65)
Fulvestrant (ICI-182780)

>  <Synonyms> (65)
ICI-182780, ZD 9238, ZM 182780

>  <Target> (65)
Apoptosis related,Autophagy,Estrogen/progestogen Receptor

>  <Form> (65)
free base

>  <CAS> (65)
129453-61-8

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

$$$$
Raltitrexed.cdx
csChFnd80/02122510012D

 32 34  0  0  0  0  0  0  0  0999 V2000
    4.9695    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.2152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (66)
117

>  <Formula> (66)
C21H22N4O6S

>  <MolWeight> (66)
458.48758

>  <Cat> (66)
S1192

>  <Name> (66)
Raltitrexed

>  <Synonyms> (66)
ZD-1694, ICI-D1694, D1694

>  <Target> (66)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (66)
free base

>  <CAS> (66)
112887-68-0

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

$$$$
S119401 CUDC-101.cdx
csChFnd80/02122510012D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (67)
118

>  <Formula> (67)
C24H26N4O4

>  <MolWeight> (67)
434.48764

>  <Cat> (67)
S1194

>  <Name> (67)
CUDC-101

>  <Synonyms> (67)
N/A

>  <Target> (67)
EGFR,HDAC,HER2

>  <Form> (67)
free base

>  <CAS> (67)
1012054-59-9

>  <URL> (67)
http://selleckchem.com/products/CUDC-101.html

$$$$
Exemestane.cdx
csChFnd80/02122510012D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (68)
119

>  <Formula> (68)
C20H24O2

>  <MolWeight> (68)
296.40336

>  <Cat> (68)
S1196

>  <Name> (68)
Exemestane (FCE 24304)

>  <Synonyms> (68)
Aromasin,FCE24304, PNU155971,EXE

>  <Target> (68)
Aromatase

>  <Form> (68)
free base

>  <CAS> (68)
107868-30-4

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

$$$$
Cladribine.cdx
csChFnd80/02122510012D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (69)
120

>  <Formula> (69)
C10H12ClN5O3

>  <MolWeight> (69)
285.68698

>  <Cat> (69)
S1199

>  <Name> (69)
Cladribine (RWJ 26251)

>  <Synonyms> (69)
Leustatin,2-CdA,2-Chloro-2¡ä-deoxyadenosine,CldAdo,Jk 6251,NSC 105014,RWJ 26251

>  <Target> (69)
Adenosine Deaminase,DNA/RNA Synthesis

>  <Form> (69)
free base

>  <CAS> (69)
4291-63-8

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

$$$$
AV-951.cdx
csChFnd80/02122510012D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.3854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    4.8371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (70)
123

>  <Formula> (70)
C22H19ClN4O5

>  <MolWeight> (70)
454.86306

>  <Cat> (70)
S1207

>  <Name> (70)
Tivozanib (AV-951)

>  <Synonyms> (70)
KRN-951

>  <Target> (70)
c-Kit,PDGFR,VEGFR

>  <Form> (70)
free base

>  <CAS> (70)
475108-18-0

>  <URL> (70)
http://selleckchem.com/products/AV-951.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/02122510012D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (71)
124

>  <Formula> (71)
C27H30ClNO11

>  <MolWeight> (71)
579.9802

>  <Cat> (71)
S1208

>  <Name> (71)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (71)
NSC 123127, DOX, Doxorubicin hydrochloride, Hydroxydaunorubicin HCl,Adriamycin HCl

>  <Target> (71)
ADC Cytotoxin,AMPK,Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,HIV,Mitophagy,Topoisomerase

>  <Form> (71)
Hydrochloride

>  <CAS> (71)
25316-40-9

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

$$$$
Arranon (Nelarabine).cdx
csChFnd80/02122510012D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    8.3349    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8996    6.3500    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
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
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 13  7  1  6  0  0  0
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 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (72)
128

>  <Formula> (72)
C11H15N5O5

>  <MolWeight> (72)
297.2673

>  <Cat> (72)
S1213

>  <Name> (72)
Nelarabine

>  <Synonyms> (72)
506U78,Arranon

>  <Target> (72)
DNA/RNA Synthesis

>  <Form> (72)
free base

>  <CAS> (72)
121032-29-9

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

$$$$
Clofarabine.cdx
csChFnd80/02122510012D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  6  0  0  0
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M  END
>  <Mol_ID> (73)
129

>  <Formula> (73)
C10H11ClFN5O3

>  <MolWeight> (73)
303.6774432

>  <Cat> (73)
S1218

>  <Name> (73)
Clofarabine

>  <Synonyms> (73)
Clolar

>  <Target> (73)
Apoptosis related,Autophagy,DNA/RNA Synthesis,RNR

>  <Form> (73)
free base

>  <CAS> (73)
123318-82-1

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

$$$$
OSI-930.cdx
csChFnd80/02122510012D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
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 26 21  1  0  0  0  0
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M  END
>  <Mol_ID> (74)
130

>  <Formula> (74)
C22H16F3N3O2S

>  <MolWeight> (74)
443.4415496

>  <Cat> (74)
S1220

>  <Name> (74)
OSI-930

>  <Synonyms> (74)
N/A

>  <Target> (74)
c-Kit,CSF-1R,VEGFR

>  <Form> (74)
free base

>  <CAS> (74)
728033-96-3

>  <URL> (74)
http://selleckchem.com/products/OSI-930.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/02122510012D

 41 44  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 18  9  1  0  0  0  0
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M  END
>  <Mol_ID> (75)
132

>  <Formula> (75)
C27H30ClNO11

>  <MolWeight> (75)
579.9802

>  <Cat> (75)
S1223

>  <Name> (75)
Epirubicin (IMI 28) HCl

>  <Synonyms> (75)
Ellence, Pharmorubicin, Epirubicin Ebewe,IMI 28, NSC?256942, 4'-epidoxorubicin,Epirubicin hydrochloride

>  <Target> (75)
Apoptosis related,Topoisomerase

>  <Form> (75)
Hydrochloride

>  <CAS> (75)
56390-09-1

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

$$$$
Etoposide.cdx
csChFnd80/02122510012D

 47 53  0  0  0  0  0  0  0  0999 V2000
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    3.6373   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    4.9004    0.0000 H   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  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13  9  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16  2  1  0  0  0  0
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 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  6  0  0  0
  3 31  1  1  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
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M  END
>  <Mol_ID> (76)
133

>  <Formula> (76)
C29H32O13

>  <MolWeight> (76)
588.55658

>  <Cat> (76)
S1225

>  <Name> (76)
Etoposide?(VP-16)

>  <Synonyms> (76)
VP-16213,Vepesid,VP-16

>  <Target> (76)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Mitophagy,Topoisomerase

>  <Form> (76)
free base

>  <CAS> (76)
33419-42-0

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

$$$$
KU-0063794.cdx
csChFnd80/02122510012D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  2 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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 19  1  0  0  0  0
  8 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
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (77)
134

>  <Formula> (77)
C25H31N5O4

>  <MolWeight> (77)
465.54474

>  <Cat> (77)
S1226

>  <Name> (77)
KU-0063794

>  <Synonyms> (77)
N/A

>  <Target> (77)
mTOR

>  <Form> (77)
free base

>  <CAS> (77)
938440-64-3

>  <URL> (77)
http://selleckchem.com/products/KU-0063794.html

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/02122510012D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 15 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 14 24  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (78)
136

>  <Formula> (78)
C10H13FN5O7P

>  <MolWeight> (78)
365.2116842

>  <Cat> (78)
S1229

>  <Name> (78)
Fludarabine Phosphate

>  <Synonyms> (78)
F-ara-A (NSC 312887) Phosphate

>  <Target> (78)
DNA/RNA Synthesis

>  <Form> (78)
Phosphate

>  <CAS> (78)
75607-67-9

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

$$$$
2-Methoxyestradiol.cdx
csChFnd80/02122510012D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (79)
138

>  <Formula> (79)
C19H26O3

>  <MolWeight> (79)
302.40794

>  <Cat> (79)
S1233

>  <Name> (79)
2-Methoxyestradiol (2-MeOE2)

>  <Synonyms> (79)
NSC 659853, 2-ME2

>  <Target> (79)
Apoptosis related,Autophagy,HIF,Microtubule Associated

>  <Form> (79)
free base

>  <CAS> (79)
362-07-2

>  <URL> (79)
http://selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/02122510012D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3957    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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  5  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (80)
140

>  <Formula> (80)
C6H6N6O2

>  <MolWeight> (80)
194.15084

>  <Cat> (80)
S1237

>  <Name> (80)
Temozolomide (CCRG 81045)

>  <Synonyms> (80)
NSC 362856,TMZ,CCRG 81045,Methazolastone,Temodar,Temodal

>  <Target> (80)
Apoptosis related,Autophagy,DNA/RNA Synthesis

>  <Form> (80)
free base

>  <CAS> (80)
85622-93-1

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

$$$$
JNJ-7706621.cdx
csChFnd80/02122510012D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.0927    4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    6.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    4.8115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    4.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    3.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160    2.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4564    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6688    2.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3778    3.4569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9434    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0720    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3510    1.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4836    2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    3.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583    4.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9257    3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6512    4.2999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4968    0.3832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0892    0.1325    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  2  0  0  0  0
  7 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 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
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 18 27  2  0  0  0  0
M  END
>  <Mol_ID> (81)
144

>  <Formula> (81)
C15H12F2N6O3S

>  <MolWeight> (81)
394.3559864

>  <Cat> (81)
S1249

>  <Name> (81)
JNJ-7706621

>  <Synonyms> (81)
N/A

>  <Target> (81)
Aurora Kinase,CDK

>  <Form> (81)
free base

>  <CAS> (81)
443797-96-4

>  <URL> (81)
http://selleckchem.com/products/JNJ-7706621.html

$$$$
Posaconazole.cdx
csChFnd80/02122510012D

 51 57  0  0  0  0  0  0  0  0999 V2000
    7.0814    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8814    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2766    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0766    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4717    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1717    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5717    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2717    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5717    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1717    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6668    2.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3644    3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7596    3.6144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5825    2.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9139    2.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9139    4.3144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5825    4.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0426    5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1264    3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3216    4.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4542    5.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3079    6.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0289    7.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8963    6.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4366    7.6003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6218    7.0943    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.4887    2.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6077    1.1741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7225    0.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7957    1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    3.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    1.7062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    4.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    3.9263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.3588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    5.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    6.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829    1.9713    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 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 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
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 24 26  1  6  0  0  0
 24 27  1  1  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 26  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  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 35  1  0  0  0  0
  1 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 40  1  0  0  0  0
 41 45  2  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  6  0  0  0
 49 50  1  0  0  0  0
 47 51  1  1  0  0  0
M  END
>  <Mol_ID> (82)
148

>  <Formula> (82)
C37H42F2N8O4

>  <MolWeight> (82)
700.7773864

>  <Cat> (82)
S1257

>  <Name> (82)
Posaconazole (SCH 56592)

>  <Synonyms> (82)
SCH 56592,POS,Noxafil

>  <Target> (82)
P450 (e.g. CYP17)

>  <Form> (82)
free base

>  <CAS> (82)
171228-49-2

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

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/02122510012D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.5922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    1.1673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.3798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0949    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    7.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    5.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.6798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228    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
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 15 27  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (83)
152

>  <Formula> (83)
C22H23ClF3N

>  <MolWeight> (83)
393.8729296

>  <Cat> (83)
S1260

>  <Name> (83)
Cinacalcet (AMG-073) HCl

>  <Synonyms> (83)
Mimpara, Sensipar,AMG-073

>  <Target> (83)
CaSR

>  <Form> (83)
Hydrochloride

>  <CAS> (83)
364782-34-3

>  <URL> (83)
http://selleckchem.com/products/Cinacalcet-hydrochloride.html

$$$$
PD173074.cdx
csChFnd80/02122510012D

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.6331    7.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (84)
155

>  <Formula> (84)
C28H41N7O3

>  <MolWeight> (84)
523.67024

>  <Cat> (84)
S1264

>  <Name> (84)
PD173074

>  <Synonyms> (84)
N/A

>  <Target> (84)
Apoptosis related,FGFR,VEGFR

>  <Form> (84)
free base

>  <CAS> (84)
219580-11-7

>  <URL> (84)
http://selleckchem.com/products/PD-173074.html

$$$$
WYE-354.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (85)
156

>  <Formula> (85)
C24H29N7O5

>  <MolWeight> (85)
495.53096

>  <Cat> (85)
S1266

>  <Name> (85)
WYE-354

>  <Synonyms> (85)
N/A

>  <Target> (85)
mTOR

>  <Form> (85)
free base

>  <CAS> (85)
1062169-56-5

>  <URL> (85)
http://selleckchem.com/products/WYE-354.html

$$$$
PLX-4032.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (86)
157

>  <Formula> (86)
C23H18ClF2N3O3S

>  <MolWeight> (86)
489.9221264

>  <Cat> (86)
S1267

>  <Name> (86)
Vemurafenib (PLX4032)

>  <Synonyms> (86)
RG7204, RO5185426,PLX4032

>  <Target> (86)
Autophagy,Raf

>  <Form> (86)
free base

>  <CAS> (86)
918504-65-1

>  <URL> (86)
http://selleckchem.com/products/PLX-4032.html

$$$$
Adapalene.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (87)
158

>  <Formula> (87)
C28H28O3

>  <MolWeight> (87)
412.52012

>  <Cat> (87)
S1276

>  <Name> (87)
Adapalene

>  <Synonyms> (87)
CD-271

>  <Target> (87)
Retinoid Receptor

>  <Form> (87)
free base

>  <CAS> (87)
106685-40-9

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

$$$$
Altretamine.cdx
csChFnd80/02122510012D

 15 15  0  0  0  0  0  0  0  0999 V2000
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10 11  1  0  0  0  0
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  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (88)
159

>  <Formula> (88)
C9H18N6

>  <MolWeight> (88)
210.27942

>  <Cat> (88)
S1278

>  <Name> (88)
Altretamine

>  <Synonyms> (88)
Hexamethylmelamine, NSC13875, ENT50852

>  <Target> (88)
DNA alkylator

>  <Form> (88)
free base

>  <CAS> (88)
645-05-6

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

$$$$
Amisulpride.cdx
csChFnd80/02122510012D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.5510    2.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  2  8  1  0  0  0  0
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 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 11  1  0  0  0  0
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 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
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 21 24  2  0  0  0  0
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M  END
>  <Mol_ID> (89)
160

>  <Formula> (89)
C17H27N3O4S

>  <MolWeight> (89)
369.47898

>  <Cat> (89)
S1280

>  <Name> (89)
Amisulpride

>  <Synonyms> (89)
DAN-2163

>  <Target> (89)
Dopamine Receptor

>  <Form> (89)
free base

>  <CAS> (89)
71675-85-9

>  <URL> (89)
http://selleckchem.com/products/Amisulpride.html

$$$$
Bumetanide.cdx
csChFnd80/02122510012D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  4 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
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (90)
165

>  <Formula> (90)
C17H20N2O5S

>  <MolWeight> (90)
364.4161

>  <Cat> (90)
S1287

>  <Name> (90)
Bumetanide

>  <Synonyms> (90)
N/A

>  <Target> (90)
NKCC

>  <Form> (90)
free base

>  <CAS> (90)
28395-03-1

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

$$$$
Carmofur.cdx
csChFnd80/02122510012D

 18 18  0  0  0  0  0  0  0  0999 V2000
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    2.4291    2.8098    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
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 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (91)
166

>  <Formula> (91)
C11H16FN3O3

>  <MolWeight> (91)
257.2614432

>  <Cat> (91)
S1289

>  <Name> (91)
Carmofur

>  <Synonyms> (91)
HCFU

>  <Target> (91)
COVID-19,DNA/RNA Synthesis

>  <Form> (91)
free base

>  <CAS> (91)
61422-45-5

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

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/02122510012D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (92)
174

>  <Formula> (92)
C10H8Cl3N3O

>  <MolWeight> (92)
292.54902

>  <Cat> (92)
S3172

>  <Name> (92)
Anagrelide HCl

>  <Synonyms> (92)
BL-4162A,BMY 26538-01

>  <Target> (92)
PDE

>  <Form> (92)
Hydrochloride

>  <CAS> (92)
58579-51-4

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

$$$$
Deflazacort.cdx
csChFnd80/02122510012D

 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
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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 14 24  1  1  0  0  0
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 16 27  1  1  0  0  0
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 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (93)
177

>  <Formula> (93)
C25H31NO6

>  <MolWeight> (93)
441.51674

>  <Cat> (93)
S1888

>  <Name> (93)
Deflazacort

>  <Synonyms> (93)
MDL 458

>  <Target> (93)
Glucocorticoid Receptor

>  <Form> (93)
free base

>  <CAS> (93)
14484-47-0

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

$$$$
Nizatidine.cdx
csChFnd80/02122510012D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    4.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    5.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3893    6.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    6.7948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893    9.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6893   10.4321    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
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  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 19 20  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (94)
178

>  <Formula> (94)
C12H21N5O2S2

>  <MolWeight> (94)
331.45744

>  <Cat> (94)
S1890

>  <Name> (94)
Nizatidine

>  <Synonyms> (94)
N/A

>  <Target> (94)
Histamine Receptor

>  <Form> (94)
free base

>  <CAS> (94)
76963-41-2

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

$$$$
Hydroxyurea.cdx
csChFnd80/02122510012D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (95)
183

>  <Formula> (95)
CH4N2O2

>  <MolWeight> (95)
76.05466

>  <Cat> (95)
S1896

>  <Name> (95)
Hydroxyurea (NSC-32065)

>  <Synonyms> (95)
NCI-C04831, Hydroxycarbamide,NSC-32065

>  <Target> (95)
Apoptosis related,Autophagy,DNA/RNA Synthesis,HIV

>  <Form> (95)
free base

>  <CAS> (95)
127-07-1

>  <URL> (95)
http://selleckchem.com/products/Hydroxyurea(Cytodrox).html

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/02122510012D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9555    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  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
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (96)
191

>  <Formula> (96)
C24H25FNNaO4

>  <MolWeight> (96)
433.4477732

>  <Cat> (96)
S1909

>  <Name> (96)
Fluvastatin (XU-62-320) Sodium

>  <Synonyms> (96)
Vastin,XU-62-320

>  <Target> (96)
HMG-CoA Reductase

>  <Form> (96)
Sodium

>  <CAS> (96)
93957-55-2

>  <URL> (96)
http://selleckchem.com/products/Fluvastatin-Sodium(Lescol).html

$$$$

csChFnd80/02122510012D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.6370   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6908  -11.8829    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.6908  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0081  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2065  -12.7676    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19  9  1  0  0  0  0
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 20 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (97)
194

>  <Formula> (97)
C25H30ClN3

>  <MolWeight> (97)
407.9788

>  <Cat> (97)
S1917

>  <Name> (97)
Crystal Violet

>  <Synonyms> (97)
Gentian Violet

>  <Target> (97)
Dyes

>  <Form> (97)
quaternary-N chloride salt

>  <CAS> (97)
548-62-9

>  <URL> (97)
http://selleckchem.com/products/Crystal-violet.html

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/02122510012D

 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
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    3.6331    2.1000    0.0000 C   0  0  2  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
  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> (98)
197

>  <Formula> (98)
C21H27FO6

>  <MolWeight> (98)
394.4338832

>  <Cat> (98)
S1933

>  <Name> (98)
Triamcinolone

>  <Synonyms> (98)
N/A

>  <Target> (98)
Glucocorticoid Receptor

>  <Form> (98)
free base

>  <CAS> (98)
124-94-7

>  <URL> (98)
http://selleckchem.com/products/Triamcinolone(Aristocort).html

$$$$
Azilsartan MedoxoMil.cdx
csChFnd80/02122510012D

 42 47  0  0  0  0  0  0  0  0999 V2000
   10.1373    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    3.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    5.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    4.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4687    2.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8406    2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1262   11.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   10.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3630    8.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4262    9.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    9.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    5.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    7.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    3.5790    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
  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
  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
  1 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 17 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 24 31  1  0  0  0  0
 16 20  1  0  0  0  0
  5 16  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  2  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 40 42  1  0  0  0  0
 35 39  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
>  <Mol_ID> (99)
198

>  <Formula> (99)
C30H24N4O8

>  <MolWeight> (99)
568.53356

>  <Cat> (99)
S3057

>  <Name> (99)
Azilsartan Medoxomil

>  <Synonyms> (99)
TAK-491

>  <Target> (99)
Angiotensin Receptor

>  <Form> (99)
free base

>  <CAS> (99)
863031-21-4

>  <URL> (99)
http://selleckchem.com/products/azilsartan-medoxomil-tak-491.html

$$$$
Epothilone A.cdx
csChFnd80/02122510012D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.9326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    8.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    9.8471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   10.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8241    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 23 26  1  0  0  0  0
 14 27  2  0  0  0  0
  8 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  1  0  0  0
 15 31  2  0  0  0  0
 17 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <Mol_ID> (100)
202

>  <Formula> (100)
C26H39NO6S

>  <MolWeight> (100)
493.65596

>  <Cat> (100)
S1297

>  <Name> (100)
Epothilone A

>  <Synonyms> (100)
N/A

>  <Target> (100)
Microtubule Associated

>  <Form> (100)
free base

>  <CAS> (100)
152044-53-6

>  <URL> (100)
http://selleckchem.com/products/Epothilone-A.html

$$$$
Floxuridine.cdx
csChFnd80/02122510012D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    4.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644    1.4536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  6  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (101)
203

>  <Formula> (101)
C9H11FN2O5

>  <MolWeight> (101)
246.1924432

>  <Cat> (101)
S1299

>  <Name> (101)
Floxuridine (NSC 27640)

>  <Synonyms> (101)
Deoxyfluorouridine, FUDR,NSC 27640

>  <Target> (101)
Apoptosis related,CMV,DNA/RNA Synthesis

>  <Form> (101)
free base

>  <CAS> (101)
50-91-9

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

$$$$
ki16425.cdx
csChFnd80/02122510012D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.8044    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4375    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4375    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6458    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3412    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2780    5.3613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5780    6.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2085    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6312    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1718    7.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628    8.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4224    9.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0909    9.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7999    7.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8403    6.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542   10.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    9.5921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   10.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636   10.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   11.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   12.3927    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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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free base

>  <CAS> (102)
355025-24-0

>  <URL> (102)
http://selleckchem.com/products/Ki16425.html

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Telomerase

>  <Form> (103)
free base

>  <CAS> (103)
553-21-9

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

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TG100-115.cdx
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C18H14N6O2

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TG100-115

>  <Synonyms> (104)
N/A

>  <Target> (104)
PI3K

>  <Form> (104)
free base

>  <CAS> (104)
677297-51-7

>  <URL> (104)
http://selleckchem.com/products/TG100-115.html

$$$$
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csChFnd80/02122510012D

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228

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C21H24NNaO8S

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>  <Cat> (105)
S1362

>  <Name> (105)
Rigosertib (ON-01910)

>  <Synonyms> (105)
N/A

>  <Target> (105)
Akt,Apoptosis related,PI3K,PLK

>  <Form> (105)
Sodium Salt

>  <CAS> (105)
1225497-78-8

>  <URL> (105)
http://selleckchem.com/products/ON-01910.html

$$$$
KI8751.cdx
csChFnd80/02122510012D

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229

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C24H18F3N3O4

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>  <Name> (106)
Ki8751

>  <Synonyms> (106)
N/A

>  <Target> (106)
c-Kit,PDGFR,VEGFR

>  <Form> (106)
free base

>  <CAS> (106)
228559-41-9

>  <URL> (106)
http://selleckchem.com/products/Ki8751.html

$$$$
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>  <Mol_ID> (107)
230

>  <Formula> (107)
C27H41NO6S

>  <MolWeight> (107)
507.68254

>  <Cat> (107)
S1364

>  <Name> (107)
Patupilone (Epothilone B)

>  <Synonyms> (107)
EPO906

>  <Target> (107)
Microtubule Associated

>  <Form> (107)
free base

>  <CAS> (107)
152044-54-7

>  <URL> (107)
http://selleckchem.com/products/Epothilone-B.html

$$$$
BMS707035.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (108)
232

>  <Formula> (108)
C17H19FN4O5S

>  <MolWeight> (108)
410.4199632

>  <Cat> (108)
S1366

>  <Name> (108)
BMS-707035

>  <Synonyms> (108)
N/A

>  <Target> (108)
Integrase

>  <Form> (108)
free base

>  <CAS> (108)
729607-74-3

>  <URL> (108)
http://selleckchem.com/products/BMS-707035.html

$$$$
Amonafide.cdx
csChFnd80/02122510012D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (109)
233

>  <Formula> (109)
C16H17N3O2

>  <MolWeight> (109)
283.32508

>  <Cat> (109)
S1367

>  <Name> (109)
Amonafide

>  <Synonyms> (109)
NSC308847,AS1413

>  <Target> (109)
Topoisomerase

>  <Form> (109)
free base

>  <CAS> (109)
69408-81-7

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

$$$$
Drospirenone.cdx
csChFnd80/02122510012D

 34 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (110)
236

>  <Formula> (110)
C24H30O3

>  <MolWeight> (110)
366.4932

>  <Cat> (110)
S1377

>  <Name> (110)
Drospirenone

>  <Synonyms> (110)
ZK 3059

>  <Target> (110)
Estrogen/progestogen Receptor

>  <Form> (110)
free base

>  <CAS> (110)
67392-87-4

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

$$$$
S1130.cdx
csChFnd80/02122510012D

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    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6466    7.3249    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  7 11  2  0  0  0  0
 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
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22  9  1  0  0  0  0
 13 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (111)
251

>  <Formula> (111)
C20H19BrN4O3

>  <MolWeight> (111)
443.29386

>  <Cat> (111)
S1130

>  <Name> (111)
Sepantronium Bromide

>  <Synonyms> (111)
YM155

>  <Target> (111)
Autophagy,IAP,Survivin

>  <Form> (111)
Bromide

>  <CAS> (111)
781661-94-7

>  <URL> (111)
http://selleckchem.com/products/YM155.html

$$$$
Repaglinide.cdx
csChFnd80/02122510012D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0907    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2448    7.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2549    8.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9026    8.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5402    6.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5302    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  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  1  0  0  0  0
M  END
>  <Mol_ID> (112)
262

>  <Formula> (112)
C27H36N2O4

>  <MolWeight> (112)
452.58574

>  <Cat> (112)
S1426

>  <Name> (112)
Repaglinide

>  <Synonyms> (112)
AG-EE 623 ZW

>  <Target> (112)
Potassium Channel

>  <Form> (112)
free base

>  <CAS> (112)
135062-02-1

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

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/02122510012D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.3575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8901    3.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7575    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6248    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2934    4.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0023    5.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6304    5.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2530    3.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    5.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    6.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    5.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    3.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    5.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    7.2015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534    7.9112    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  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
 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  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 18  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 19 27  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (113)
272

>  <Formula> (113)
C21H22Cl2N4OS

>  <MolWeight> (113)
449.39658

>  <Cat> (113)
S1444

>  <Name> (113)
Ziprasidone HCl

>  <Synonyms> (113)
CP-88059

>  <Target> (113)
5-HT Receptor,Dopamine Receptor

>  <Form> (113)
Hydrochloride

>  <CAS> (113)
122883-93-6

>  <URL> (113)
http://selleckchem.com/products/Ziprasidone-hydrochloride.html

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/02122510012D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1024    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
  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  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
  9 14  2  0  0  0  0
 10 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 11  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 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 27  1  0  0  0  0
 31 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (114)
275

>  <Formula> (114)
C30H33ClN4O2

>  <MolWeight> (114)
517.06162

>  <Cat> (114)
S1452

>  <Name> (114)
Ispinesib (SB-715992)

>  <Synonyms> (114)
CK0238273

>  <Target> (114)
Apoptosis related,Kinesin

>  <Form> (114)
free base

>  <CAS> (114)
336113-53-2

>  <URL> (114)
http://selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

$$$$
Tipifarnib.cdx
csChFnd80/02122510012D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2157    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    7.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (115)
276

>  <Formula> (115)
C27H22Cl2N4O

>  <MolWeight> (115)
489.39578

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S1453

>  <Name> (115)
Tipifarnib (R115777)

>  <Synonyms> (115)
IND 58359

>  <Target> (115)
FTase,Transferase

>  <Form> (115)
free base

>  <CAS> (115)
192185-72-1

>  <URL> (115)
http://selleckchem.com/products/Tipifarnib(R115777).html

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PHA-6806320.cdx
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>  <Mol_ID> (116)
277

>  <Formula> (116)
C28H35N7O2

>  <MolWeight> (116)
501.6232

>  <Cat> (116)
S1454

>  <Name> (116)
PHA-680632

>  <Synonyms> (116)
N/A

>  <Target> (116)
Aurora Kinase

>  <Form> (116)
free base

>  <CAS> (116)
398493-79-3

>  <URL> (116)
http://selleckchem.com/products/PHA-680632.html

$$$$
FG-4592.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (117)
282

>  <Formula> (117)
C19H16N2O5

>  <MolWeight> (117)
352.34074

>  <Cat> (117)
S1007

>  <Name> (117)
Roxadustat (FG-4592)

>  <Synonyms> (117)
ASP1517

>  <Target> (117)
Ferroptosis,HIF

>  <Form> (117)
free base

>  <CAS> (117)
808118-40-3

>  <URL> (117)
http://selleckchem.com/products/fg-4592.html

$$$$
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>  <Mol_ID> (118)
283

>  <Formula> (118)
C28H44O2

>  <MolWeight> (118)
412.64776

>  <Cat> (118)
S1467

>  <Name> (118)
Doxercalciferol

>  <Synonyms> (118)
1¦Á-hydroxyvitamin D2

>  <Target> (118)
Vitamin

>  <Form> (118)
free base

>  <CAS> (118)
54573-75-0

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

$$$$
Alfacalcidol.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (119)
284

>  <Formula> (119)
C27H44O2

>  <MolWeight> (119)
400.63706

>  <Cat> (119)
S1468

>  <Name> (119)
Alfacalcidol

>  <Synonyms> (119)
1-hydroxycholecalciferol

>  <Target> (119)
Vitamin

>  <Form> (119)
free base

>  <CAS> (119)
41294-56-8

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

$$$$
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csChFnd80/02122510012D

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>  <Mol_ID> (120)
287

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C18H18N2O3

>  <MolWeight> (120)
310.34712

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S1470

>  <Name> (120)
Orantinib (SU6668)

>  <Synonyms> (120)
TSU-68

>  <Target> (120)
PDGFR

>  <Form> (120)
free base

>  <CAS> (120)
252916-29-3

>  <URL> (120)
http://selleckchem.com/products/TSU-68(SU6668).html

$$$$
GSK429286A.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (121)
289

>  <Formula> (121)
C21H16F4N4O2

>  <MolWeight> (121)
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>  <Cat> (121)
S1474

>  <Name> (121)
GSK429286A

>  <Synonyms> (121)
RHO-15

>  <Target> (121)
ROCK

>  <Form> (121)
free base

>  <CAS> (121)
864082-47-3

>  <URL> (121)
http://selleckchem.com/products/GSK429286A.html

$$$$
AS-703026.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (122)
290

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C15H15FIN3O3

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Pimasertib (AS-703026)

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MEK

>  <Form> (122)
free base

>  <CAS> (122)
1236699-92-5

>  <URL> (122)
http://selleckchem.com/products/AS703026.html

$$$$
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csChFnd80/02122510012D

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SB525334

>  <Synonyms> (123)
N/A

>  <Target> (123)
TGF-beta/Smad

>  <Form> (123)
free base

>  <CAS> (123)
356559-20-1

>  <URL> (123)
http://selleckchem.com/products/SB-525334.html

$$$$
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csChFnd80/02122510012D

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>  <Mol_ID> (124)
297

>  <Formula> (124)
C22H20N2O5S

>  <MolWeight> (124)
424.4696

>  <Cat> (124)
S1485

>  <Name> (124)
HMN-214

>  <Synonyms> (124)
N/A

>  <Target> (124)
PLK

>  <Form> (124)
free base

>  <CAS> (124)
173529-46-9

>  <URL> (124)
http://selleckchem.com/products/HMN-214.html

$$$$
AEE-788.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (125)
298

>  <Formula> (125)
C27H32N6

>  <MolWeight> (125)
440.58318

>  <Cat> (125)
S1486

>  <Name> (125)
AEE788 (NVP-AEE788)

>  <Synonyms> (125)
N/A

>  <Target> (125)
EGFR,HER2,VEGFR

>  <Form> (125)
free base

>  <CAS> (125)
497839-62-0

>  <URL> (125)
http://selleckchem.com/products/AEE788.html

$$$$
PHA-793887.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (126)
299

>  <Formula> (126)
C19H31N5O2

>  <MolWeight> (126)
361.48174

>  <Cat> (126)
S1487

>  <Name> (126)
PHA-793887

>  <Synonyms> (126)
N/A

>  <Target> (126)
Apoptosis related,CDK

>  <Form> (126)
free base

>  <CAS> (126)
718630-59-2

>  <URL> (126)
http://selleckchem.com/products/PHA-793887.html

$$$$
AP24534.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (127)
302

>  <Formula> (127)
C29H27F3N6O

>  <MolWeight> (127)
532.5594896

>  <Cat> (127)
S1490

>  <Name> (127)
Ponatinib (AP24534)

>  <Synonyms> (127)
AP24534

>  <Target> (127)
Autophagy,Bcr-Abl,FGFR,PDGFR,Src,VEGFR

>  <Form> (127)
free base

>  <CAS> (127)
943319-70-8

>  <URL> (127)
http://selleckchem.com/products/AP24534.html

$$$$
Fludarabine.cdx
csChFnd80/02122510012D

 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
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0611    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    2.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2306    3.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    6.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    1.5482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    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  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  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
  5  6  1  1  0  0  0
  2 17  1  1  0  0  0
  4 18  1  1  0  0  0
 17 19  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (128)
303

>  <Formula> (128)
C10H12FN5O4

>  <MolWeight> (128)
285.2317832

>  <Cat> (128)
S1491

>  <Name> (128)
Fludarabine (NSC 118218)

>  <Synonyms> (128)
FaraA, Fludarabinum, NSC 118218

>  <Target> (128)
Apoptosis related,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite,STAT

>  <Form> (128)
Free Base

>  <CAS> (128)
21679-14-1

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

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/02122510012D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (129)
305

>  <Formula> (129)
C23H31NO7

>  <MolWeight> (129)
433.49474

>  <Cat> (129)
S1501

>  <Name> (129)
Mycophenolate mofetil (RS-61443)

>  <Synonyms> (129)
Mycophenolic acid morpholinoethyl ester, CellCept, RS 61443, TM-MMF

>  <Target> (129)
Apoptosis related,Dehydrogenase

>  <Form> (129)
free base

>  <CAS> (129)
128794-94-5

>  <URL> (129)
http://selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
AZACTAM (aztreonam).cdx
csChFnd80/02122510012D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.5792    3.3765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5792    1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    1.9765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    3.3765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5927    4.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    0.9900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9557    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9523    1.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.7794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    5.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6806    5.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    7.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    5.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    6.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    5.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6854    7.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180    9.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854   10.1420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    9.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    9.7503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  1  0  0  0
  4  6  1  6  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  5  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (130)
307

>  <Formula> (130)
C13H17N5O8S2

>  <MolWeight> (130)
435.43278

>  <Cat> (130)
S1505

>  <Name> (130)
Aztreonam

>  <Synonyms> (130)
SQ 26776

>  <Target> (130)
Antibiotics,Bacterial

>  <Form> (130)
free base

>  <CAS> (130)
78110-38-0

>  <URL> (130)
http://selleckchem.com/products/Aztreonam(Azactam).html

$$$$
SB 939.cdx
csChFnd80/02122510012D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8316    5.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6574    6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8316    7.5991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2642    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6336    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0663    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4357    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1295    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3724    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0574    6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7574    7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1574    7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8574    8.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (131)
310

>  <Formula> (131)
C20H30N4O2

>  <MolWeight> (131)
358.4778

>  <Cat> (131)
S1515

>  <Name> (131)
Pracinostat (SB939)

>  <Synonyms> (131)
N/A

>  <Target> (131)
Apoptosis related,HDAC

>  <Form> (131)
free base

>  <CAS> (131)
929016-96-6

>  <URL> (131)
http://selleckchem.com/products/SB939.html

$$$$
P529.cdx
csChFnd80/02122510012D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3171    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    6.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097    6.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3171    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7219    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4244    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (132)
311

>  <Formula> (132)
C24H22O6

>  <MolWeight> (132)
406.42788

>  <Cat> (132)
S2238

>  <Name> (132)
Palomid 529 (P529)

>  <Synonyms> (132)
SG 00529

>  <Target> (132)
mTOR

>  <Form> (132)
free base

>  <CAS> (132)
914913-88-5

>  <URL> (132)
http://selleckchem.com/products/Palomid-529-P529.html

$$$$
AT7519.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (133)
313

>  <Formula> (133)
C16H17Cl2N5O2

>  <MolWeight> (133)
382.24448

>  <Cat> (133)
S1524

>  <Name> (133)
AT7519

>  <Synonyms> (133)
N/A

>  <Target> (133)
Apoptosis related,CDK,GSK-3

>  <Form> (133)
Free Base

>  <CAS> (133)
844442-38-2

>  <URL> (133)
http://selleckchem.com/products/AT7519.html

$$$$
MK-1775.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (134)
314

>  <Formula> (134)
C27H32N8O2

>  <MolWeight> (134)
500.59538

>  <Cat> (134)
S1525

>  <Name> (134)
Adavosertib (MK-1775)

>  <Synonyms> (134)
AZD1775

>  <Target> (134)
Wee1

>  <Form> (134)
free base

>  <CAS> (134)
955365-80-7

>  <URL> (134)
http://selleckchem.com/products/MK-1775.html

$$$$
AC220.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (135)
315

>  <Formula> (135)
C29H32N6O4S

>  <MolWeight> (135)
560.66718

>  <Cat> (135)
S1526

>  <Name> (135)
Quizartinib (AC220)

>  <Synonyms> (135)
N/A

>  <Target> (135)
Apoptosis related,FLT3,Target Protein Ligand

>  <Form> (135)
free base

>  <CAS> (135)
950769-58-1

>  <URL> (135)
http://selleckchem.com/products/AC-220.html

$$$$
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csChFnd80/02122510012D

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M  END
>  <Mol_ID> (136)
316

>  <Formula> (136)
C10H8N2O2S2Zn

>  <MolWeight> (136)
317.70272

>  <Cat> (136)
S4075

>  <Name> (136)
Zinc Pyrithione

>  <Synonyms> (136)
OM-1563

>  <Target> (136)
Fungal,Proton Pump

>  <Form> (136)
free base

>  <CAS> (136)
13463-41-7

>  <URL> (136)
http://selleckchem.com/products/zinc-pyrithione.html

$$$$
Hesperadin .cdx
csChFnd80/02122510012D

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 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (137)
318

>  <Formula> (137)
C29H32N4O3S

>  <MolWeight> (137)
516.65438

>  <Cat> (137)
S1529

>  <Name> (137)
Hesperadin

>  <Synonyms> (137)
N/A

>  <Target> (137)
Aurora Kinase

>  <Form> (137)
free base

>  <CAS> (137)
422513-13-1

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

$$$$
BIX02188.cdx
csChFnd80/02122510012D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (138)
319

>  <Formula> (138)
C26H26N4O2

>  <MolWeight> (138)
426.51024

>  <Cat> (138)
S1530

>  <Name> (138)
BIX 02188

>  <Synonyms> (138)
N/A

>  <Target> (138)
MEK

>  <Form> (138)
free base

>  <CAS> (138)
1094614-84-2

>  <URL> (138)
http://selleckchem.com/products/BIX-02188.html

$$$$
Darifenacin hydrobromide.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (139)
322

>  <Formula> (139)
C28H31BrN2O2

>  <MolWeight> (139)
507.46194

>  <Cat> (139)
S3144

>  <Name> (139)
Darifenacin HBr

>  <Synonyms> (139)
UK-88525

>  <Target> (139)
AChR

>  <Form> (139)
HBr

>  <CAS> (139)
133099-07-7

>  <URL> (139)
http://selleckchem.com/products/darifenacin-hydrobromide.html

$$$$
AZD7762.cdx
csChFnd80/02122510012D

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  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
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 12  8  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 20 18  1  1  0  0  0
M  END
>  <Mol_ID> (140)
324

>  <Formula> (140)
C17H19FN4O2S

>  <MolWeight> (140)
362.4217632

>  <Cat> (140)
S1532

>  <Name> (140)
AZD7762

>  <Synonyms> (140)
N/A

>  <Target> (140)
Chk

>  <Form> (140)
free base

>  <CAS> (140)
860352-01-8

>  <URL> (140)
http://selleckchem.com/products/AZD7762.html

$$$$
Azelastine hydrochloride.cdx
csChFnd80/02122510012D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2226    6.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5562    6.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0545    7.9477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3424    9.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9560    9.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9393    8.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446    8.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.9406    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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  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
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 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  9 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 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
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 12  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (141)
331

>  <Formula> (141)
C22H25Cl2N3O

>  <MolWeight> (141)
418.3594

>  <Cat> (141)
S2552

>  <Name> (141)
Azelastine HCl

>  <Synonyms> (141)
N/A

>  <Target> (141)
Histamine Receptor

>  <Form> (141)
Hydrochloride

>  <CAS> (141)
79307-93-0

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

$$$$
AZD 8055.cdx
csChFnd80/02122510012D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.7000    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 N   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
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    6.0538    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  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  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
 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 14  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 28 33  1  6  0  0  0
 22 34  1  6  0  0  0
M  END
>  <Mol_ID> (142)
333

>  <Formula> (142)
C25H31N5O4

>  <MolWeight> (142)
465.54474

>  <Cat> (142)
S1555

>  <Name> (142)
AZD8055

>  <Synonyms> (142)
N/A

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

>  <Form> (142)
free base

>  <CAS> (142)
1009298-09-2

>  <URL> (142)
http://selleckchem.com/products/AZD8055.html

$$$$
AT7867.cdx
csChFnd80/02122510012D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    9.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7087    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9739    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5447    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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
>  <Mol_ID> (143)
338

>  <Formula> (143)
C20H20ClN3

>  <MolWeight> (143)
337.8459

>  <Cat> (143)
S1558

>  <Name> (143)
AT7867

>  <Synonyms> (143)
N/A

>  <Target> (143)
Akt,S6 Kinase

>  <Form> (143)
free base

>  <CAS> (143)
857531-00-1

>  <URL> (143)
http://selleckchem.com/products/AT7867.html

$$$$
ALVESCO (ciclesonide).cdx
csChFnd80/02122510012D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
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  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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
 14 19  2  0  0  0  0
 16 20  2  0  0  0  0
M  END
>  <Mol_ID> (144)
341

>  <Formula> (144)
C13H11N3O4

>  <MolWeight> (144)
273.24414

>  <Cat> (144)
S1567

>  <Name> (144)
Pomalidomide (CC-4047)

>  <Synonyms> (144)
CC-4047

>  <Target> (144)
Apoptosis related,E3 Ligase ,E3 ligase Ligand,TNF-alpha

>  <Form> (144)
free base

>  <CAS> (144)
19171-19-8

>  <URL> (144)
http://selleckchem.com/products/Pomalidomide(CC-4047).html

$$$$
PD318088.cdx
csChFnd80/02122510012D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2788    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4913    1.4024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    1.4024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 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  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (145)
342

>  <Formula> (145)
C16H13BrF3IN2O4

>  <MolWeight> (145)
561.0890996

>  <Cat> (145)
S1568

>  <Name> (145)
PD318088

>  <Synonyms> (145)
N/A

>  <Target> (145)
MEK

>  <Form> (145)
free base

>  <CAS> (145)
391210-00-7

>  <URL> (145)
http://selleckchem.com/products/PD318088.html

$$$$
CEFDINIR (cefdinir).cdx
csChFnd80/02122510012D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.8404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8404    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4404    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4735    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6817    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2610    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8446    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    1.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8404    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    6.2878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    4.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    2.5117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8700    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  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  8 14  2  0  0  0  0
  1 15  1  6  0  0  0
  7 16  1  6  0  0  0
  7 17  1  1  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
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (146)
356

>  <Formula> (146)
C14H13N5O5S2

>  <MolWeight> (146)
395.41352

>  <Cat> (146)
S1605

>  <Name> (146)
Cefdinir

>  <Synonyms> (146)
FK 482, PD 134393, CI-983

>  <Target> (146)
Antibiotics,Bacterial

>  <Form> (146)
free base

>  <CAS> (146)
91832-40-5

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

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/02122510012D

 25 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    5.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    6.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    5.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    3.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    5.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    5.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    4.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    3.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (147)
357

>  <Formula> (147)
C22H17ClN2

>  <MolWeight> (147)
344.83678

>  <Cat> (147)
S1606

>  <Name> (147)
Clotrimazole

>  <Synonyms> (147)
BAY b 5097, FB 5097

>  <Target> (147)
Antineoplastic and Immunosuppressive Antibiotics,Fungal

>  <Form> (147)
free base

>  <CAS> (147)
23593-75-1

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

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/02122510012D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (148)
362

>  <Formula> (148)
C29H35NO2

>  <MolWeight> (148)
429.5937

>  <Cat> (148)
S2606

>  <Name> (148)
Mifepristone (RU486)

>  <Synonyms> (148)
RU486, C-1073, RU 38486, RU-486, Mifegyne

>  <Target> (148)
Apoptosis related,Autophagy,Bcl-2,Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (148)
free base

>  <CAS> (148)
84371-65-3

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

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/02122510012D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0908    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908    0.8876    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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  5 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
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (149)
363

>  <Formula> (149)
C8H5F3N2OS

>  <MolWeight> (149)
234.1983096

>  <Cat> (149)
S1614

>  <Name> (149)
Riluzole (PK 26124)

>  <Synonyms> (149)
RP-54274, PK 26124

>  <Target> (149)
GluR,Sodium Channel

>  <Form> (149)
free base

>  <CAS> (149)
1744-22-5

>  <URL> (149)
http://selleckchem.com/products/Riluzole(Rilutek).html

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/02122510012D

 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
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    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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 10  5  1  0  0  0  0
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 17 24  1  6  0  0  0
 24 25  3  0  0  0  0
M  END
>  <Mol_ID> (150)
368

>  <Formula> (150)
C20H24O2

>  <MolWeight> (150)
296.40336

>  <Cat> (150)
S1625

>  <Name> (150)
Ethinyl Estradiol

>  <Synonyms> (150)
N/A

>  <Target> (150)
Estrogen/progestogen Receptor

>  <Form> (150)
free base

>  <CAS> (150)
57-63-6

>  <URL> (150)
http://selleckchem.com/products/Ethinyl-Estradiol.html

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/02122510012D

 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
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    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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    4.8455    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
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   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
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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  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> (151)
371

>  <Formula> (151)
C24H31FO6

>  <MolWeight> (151)
434.4977432

>  <Cat> (151)
S1628

>  <Name> (151)
Triamcinolone Acetonide

>  <Synonyms> (151)
N/A

>  <Target> (151)
Glucocorticoid Receptor

>  <Form> (151)
free base

>  <CAS> (151)
76-25-5

>  <URL> (151)
http://selleckchem.com/products/Triamcinolone-Acetonide.html

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/02122510012D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (152)
381

>  <Formula> (152)
C16H14O3

>  <MolWeight> (152)
254.28056

>  <Cat> (152)
S1645

>  <Name> (152)
Ketoprofen

>  <Synonyms> (152)
RP-19583

>  <Target> (152)
COX

>  <Form> (152)
free base

>  <CAS> (152)
22071-15-4

>  <URL> (152)
http://selleckchem.com/products/Ketoprofen(Actron).html

$$$$
Artesunate.cdx
csChFnd80/02122510012D

 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
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    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
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    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
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 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> (153)
384

>  <Formula> (153)
C19H28O8

>  <MolWeight> (153)
384.42082

>  <Cat> (153)
S2265

>  <Name> (153)
Artesunate (WR-256283)

>  <Synonyms> (153)
WR-256283

>  <Target> (153)
ADC Cytotoxin,STAT

>  <Form> (153)
free base

>  <CAS> (153)
88495-63-0

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

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/02122510012D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2321    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4446    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5718    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0029    5.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3676    5.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694    6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3243    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  2  0  0  0  0
 16 15  1  1  0  0  0
M  END
>  <Mol_ID> (154)
386

>  <Formula> (154)
C16H21N3O2

>  <MolWeight> (154)
287.35684

>  <Cat> (154)
S1649

>  <Name> (154)
Zolmitriptan

>  <Synonyms> (154)
BW-311C90

>  <Target> (154)
5-HT Receptor

>  <Form> (154)
free base

>  <CAS> (154)
139264-17-8

>  <URL> (154)
http://selleckchem.com/products/Zolmitriptan(Zomig).html

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/02122510012D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (155)
388

>  <Formula> (155)
C13H12O2

>  <MolWeight> (155)
200.23318

>  <Cat> (155)
S1652

>  <Name> (155)
Monobenzone

>  <Synonyms> (155)
Benoquin

>  <Target> (155)
Tyrosinase

>  <Form> (155)
free base

>  <CAS> (155)
103-16-2

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

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/02122510012D

 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> (156)
389

>  <Formula> (156)
C20H28O2

>  <MolWeight> (156)
300.43512

>  <Cat> (156)
S1653

>  <Name> (156)
Tretinoin (NSC 122758)

>  <Synonyms> (156)
Retinoic acid, All-trans Retinoic Acid, ATRA, Vitamin A acid, Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A,NSC 122758

>  <Target> (156)
Retinoid Receptor

>  <Form> (156)
free base

>  <CAS> (156)
302-79-4

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

$$$$
AZOLID (phenylbutazone).cdx
csChFnd80/02122510012D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.5403    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    3.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    6.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    1.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    6.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8801    1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (157)
390

>  <Formula> (157)
C19H20N2O2

>  <MolWeight> (157)
308.3743

>  <Cat> (157)
S1654

>  <Name> (157)
Phenylbutazone

>  <Synonyms> (157)
Butazolidine

>  <Target> (157)
Immunology & Inflammation related

>  <Form> (157)
free base

>  <CAS> (157)
50-33-9

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

$$$$
TIKOSYN (dofetilide).cdx
csChFnd80/02122510012D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 S   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
    1.9082    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0976    0.0000 C   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
   12.0949    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6527    2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3426    3.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (158)
392

>  <Formula> (158)
C19H27N3O5S2

>  <MolWeight> (158)
441.56478

>  <Cat> (158)
S1658

>  <Name> (158)
Dofetilide

>  <Synonyms> (158)
UK-68798

>  <Target> (158)
Potassium Channel

>  <Form> (158)
free base

>  <CAS> (158)
115256-11-6

>  <URL> (158)
http://selleckchem.com/products/Dofetilide(Tikosyn).html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/02122510012D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (159)
401

>  <Formula> (159)
C10H20N2S4

>  <MolWeight> (159)
296.5392

>  <Cat> (159)
S1680

>  <Name> (159)
Disulfiram (NSC 190940)

>  <Synonyms> (159)
NSC 190940, Tetraethylthiuram disulfide, TETD

>  <Target> (159)
Apoptosis related,COVID-19,Dehydrogenase,Pyroptosis

>  <Form> (159)
free base

>  <CAS> (159)
97-77-8

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

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/02122510012D

 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
  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
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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> (160)
404

>  <Formula> (160)
C28H37FO7

>  <MolWeight> (160)
504.5875832

>  <Cat> (160)
S1688

>  <Name> (160)
Betamethasone Dipropionate

>  <Synonyms> (160)
SCH 11460

>  <Target> (160)
Glucocorticoid Receptor

>  <Form> (160)
Free Base

>  <CAS> (160)
5593-20-4

>  <URL> (160)
http://selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/02122510012D

 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> (161)
406

>  <Formula> (161)
C27H37FO6

>  <MolWeight> (161)
476.5774832

>  <Cat> (161)
S1690

>  <Name> (161)
Betamethasone Valerate

>  <Synonyms> (161)
N/A

>  <Target> (161)
Glucocorticoid Receptor

>  <Form> (161)
free base

>  <CAS> (161)
2152-44-5

>  <URL> (161)
http://selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/02122510012D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.2167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061    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  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
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (162)
408

>  <Formula> (162)
C6H14O6S2

>  <MolWeight> (162)
246.30176

>  <Cat> (162)
S1692

>  <Name> (162)
Busulfan (NSC-750)

>  <Synonyms> (162)
NSC-750

>  <Target> (162)
Apoptosis related,DNA alkylator

>  <Form> (162)
free base

>  <CAS> (162)
55-98-1

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

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/02122510012D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.5523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5899    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  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  5  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 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> (163)
409

>  <Formula> (163)
C9H11F2N3O4

>  <MolWeight> (163)
263.1981464

>  <Cat> (163)
S1714

>  <Name> (163)
Gemcitabine (LY-188011)

>  <Synonyms> (163)
LY-188011, NSC 613327

>  <Target> (163)
Apoptosis related,Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (163)
Free Base

>  <CAS> (163)
95058-81-4

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

$$$$
DESOWEN (desonide).cdx
csChFnd80/02122510012D

 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
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    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
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M  END
>  <Mol_ID> (164)
412

>  <Formula> (164)
C24H32O6

>  <MolWeight> (164)
416.50728

>  <Cat> (164)
S1701

>  <Name> (164)
Desonide

>  <Synonyms> (164)
N/A

>  <Target> (164)
Glucocorticoid Receptor

>  <Form> (164)
free base

>  <CAS> (164)
638-94-8

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

$$$$
EXJADE (deferasirox).cdx
csChFnd80/02122510012D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 11  7  1  0  0  0  0
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M  END
>  <Mol_ID> (165)
418

>  <Formula> (165)
C21H15N3O4

>  <MolWeight> (165)
373.3615

>  <Cat> (165)
S1712

>  <Name> (165)
Deferasirox (ICL-670)

>  <Synonyms> (165)
CGP-72670, ICL-670

>  <Target> (165)
Ferroptosis,P450 (e.g. CYP17)

>  <Form> (165)
free base

>  <CAS> (165)
201530-41-8

>  <URL> (165)
http://selleckchem.com/products/Deferasirox(Exjade).html

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/02122510012D

 34 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (166)
423

>  <Formula> (166)
C20H32N5O8P

>  <MolWeight> (166)
501.470541

>  <Cat> (166)
S1718

>  <Name> (166)
Adefovir Dipivoxil (GS 0840)

>  <Synonyms> (166)
GS 0840

>  <Target> (166)
Reverse Transcriptase

>  <Form> (166)
free base

>  <CAS> (166)
142340-99-6

>  <URL> (166)
http://selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

$$$$
IMURAN (azathioprine).cdx
csChFnd80/02122510012D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (167)
425

>  <Formula> (167)
C9H7N7O2S

>  <MolWeight> (167)
277.26258

>  <Cat> (167)
S1721

>  <Name> (167)
Azathioprine

>  <Synonyms> (167)
BW 57-322

>  <Target> (167)
Rho

>  <Form> (167)
free base

>  <CAS> (167)
446-86-6

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

$$$$
Levonorgestrel.cdx
csChFnd80/02122510012D

 27 30  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> (168)
427

>  <Formula> (168)
C21H28O2

>  <MolWeight> (168)
312.44582

>  <Cat> (168)
S1727

>  <Name> (168)
Levonorgestrel

>  <Synonyms> (168)
D-Norgestrel

>  <Target> (168)
Estrogen/progestogen Receptor

>  <Form> (168)
free base

>  <CAS> (168)
797-63-7

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

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/02122510012D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (169)
431

>  <Formula> (169)
C14H13N3O4S2

>  <MolWeight> (169)
351.40072

>  <Cat> (169)
S1734

>  <Name> (169)
Meloxicam

>  <Synonyms> (169)
N/A

>  <Target> (169)
COX

>  <Form> (169)
free base

>  <CAS> (169)
71125-38-7

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

$$$$
Mesna.cdx
csChFnd80/02122510012D

  8  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (170)
432

>  <Formula> (170)
C2H5NaO3S2

>  <MolWeight> (170)
164.17907

>  <Cat> (170)
S1735

>  <Name> (170)
Mesna

>  <Synonyms> (170)
N/A

>  <Target> (170)
Others

>  <Form> (170)
Sodium Salt

>  <CAS> (170)
19767-45-4

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

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/02122510012D

 17 17  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
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    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    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
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (171)
433

>  <Formula> (171)
C11H15NO5

>  <MolWeight> (171)
241.2405

>  <Cat> (171)
S1736

>  <Name> (171)
Methocarbamol

>  <Synonyms> (171)
AHR 85

>  <Target> (171)
Carbonic Anhydrase

>  <Form> (171)
free base

>  <CAS> (171)
532-03-6

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

$$$$
Pitavastatin calcium.cdx
csChFnd80/02122510012D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    8.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   13.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   16.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   12.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   11.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   10.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2938   -0.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   -1.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5724    0.4686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.3721    2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511    0.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20 15  1  0  0  0  0
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M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (172)
440

>  <Formula> (172)
C50H46CaF2N2O8

>  <MolWeight> (172)
880.9836464

>  <Cat> (172)
S1759

>  <Name> (172)
Pitavastatin (NK-104) calcium

>  <Synonyms> (172)
NK-104, P-872441, itavastatin, nisvastatin

>  <Target> (172)
Apoptosis related,Autophagy,COVID-19,HMG-CoA Reductase,Mitophagy

>  <Form> (172)
Calcium salt

>  <CAS> (172)
147526-32-7

>  <URL> (172)
http://selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
SPECTRACEF (cefditoren pivoxil).cdx
csChFnd80/02122510012D

 42 45  0  0  0  0  0  0  0  0999 V2000
    9.6186    4.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6186    3.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8311    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8311    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9394    0.8659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0197    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    4.4786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    2.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  8  2  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  1  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 12 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <Mol_ID> (173)
443

>  <Formula> (173)
C25H28N6O7S3

>  <MolWeight> (173)
620.72082

>  <Cat> (173)
S1768

>  <Name> (173)
Cefditoren Pivoxil

>  <Synonyms> (173)
ME-1207

>  <Target> (173)
Antibiotics,Bacterial

>  <Form> (173)
free base

>  <CAS> (173)
117467-28-4

>  <URL> (173)
http://selleckchem.com/products/Cefditoren-pivoxil.html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/02122510012D

 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> (174)
447

>  <Formula> (174)
C5H5N5S

>  <MolWeight> (174)
167.1917

>  <Cat> (174)
S1774

>  <Name> (174)
Thioguanine (NSC 752)

>  <Synonyms> (174)
NSC 752,6-Thioguanine, 2-Amino-6-purinethiol

>  <Target> (174)
DNA Methyltransferase

>  <Form> (174)
free base

>  <CAS> (174)
154-42-7

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

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/02122510012D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.1458    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
  2  7  2  0  0  0  0
  6  8  2  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
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (175)
450

>  <Formula> (175)
C10H11F3N2O5

>  <MolWeight> (175)
296.1999496

>  <Cat> (175)
S1778

>  <Name> (175)
Trifluridine (NSC 75520)

>  <Synonyms> (175)
NSC 529182, NSC 75520, Viroptic, Trifluorothymidine, TFT

>  <Target> (175)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (175)
free base

>  <CAS> (175)
70-00-8

>  <URL> (175)
http://selleckchem.com/products/Trifluridine(Viroptic).html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/02122510012D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (176)
451

>  <Formula> (176)
C8H12N4O5

>  <MolWeight> (176)
244.20468

>  <Cat> (176)
S1782

>  <Name> (176)
Azacitidine (5-Azacytidine)

>  <Synonyms> (176)
5-AzaC,Ladakamycin, AZA,5-Aza, CC-486,NSC 102816,5-Azacytidine

>  <Target> (176)
Autophagy,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (176)
free base

>  <CAS> (176)
320-67-2

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

$$$$
VUMON (teniposide).cdx
csChFnd80/02122510012D

 47 54  0  0  0  0  0  0  0  0999 V2000
   10.6902    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4777    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6902    4.1903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9026    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1108    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1108    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373    3.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    2.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6801    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6364    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0613    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    9.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5860   10.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1937   10.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
 24 25  2  0  0  0  0
  9 26  1  6  0  0  0
  7 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  6  0  0  0
 28 27  1  6  0  0  0
 29 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  6  0  0  0
 37 40  1  1  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 40  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (177)
453

>  <Formula> (177)
C32H32O13S

>  <MolWeight> (177)
656.65368

>  <Cat> (177)
S1787

>  <Name> (177)
Teniposide

>  <Synonyms> (177)
NSC 122819, VM-26

>  <Target> (177)
Topoisomerase

>  <Form> (177)
free base

>  <CAS> (177)
29767-20-2

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

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/02122510012D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (178)
455

>  <Formula> (178)
C25H38O5

>  <MolWeight> (178)
418.56622

>  <Cat> (178)
S1792

>  <Name> (178)
Simvastatin (MK 733)

>  <Synonyms> (178)
MK-0733, MK 733

>  <Target> (178)
Apoptosis related,Autophagy,Ferroptosis,HMG-CoA Reductase,Mitophagy

>  <Form> (178)
free base

>  <CAS> (178)
79902-63-9

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

$$$$
Acipimox.cdx
csChFnd80/02122510012D

 11 11  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 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  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
M  END
>  <Mol_ID> (179)
460

>  <Formula> (179)
C6H6N2O3

>  <MolWeight> (179)
154.12344

>  <Cat> (179)
S1806

>  <Name> (179)
Acipimox

>  <Synonyms> (179)
Olbemox,K-9321

>  <Target> (179)
Others

>  <Form> (179)
free base

>  <CAS> (179)
51037-30-0

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

$$$$
CAPITROL (chloroxine).cdx
csChFnd80/02122510012D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (180)
467

>  <Formula> (180)
C9H5Cl2NO

>  <MolWeight> (180)
214.0481

>  <Cat> (180)
S1839

>  <Name> (180)
Chloroxine

>  <Synonyms> (180)
N/A

>  <Target> (180)
Bacterial

>  <Form> (180)
free base

>  <CAS> (180)
773-76-2

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

$$$$
cimetidine.cdx
csChFnd80/02122510012D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    4.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.4307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (181)
470

>  <Formula> (181)
C10H16N6S

>  <MolWeight> (181)
252.33924

>  <Cat> (181)
S1845

>  <Name> (181)
Cimetidine

>  <Synonyms> (181)
SKF-92334

>  <Target> (181)
Histamine Receptor

>  <Form> (181)
free base

>  <CAS> (181)
51481-61-9

>  <URL> (181)
http://selleckchem.com/products/Cimetidine(Tagamet).html

$$$$
Nefiracetam.cdx
csChFnd80/02122510012D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  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  5  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (182)
482

>  <Formula> (182)
C14H18N2O2

>  <MolWeight> (182)
246.30492

>  <Cat> (182)
S1969

>  <Name> (182)
Nefiracetam

>  <Synonyms> (182)
DZL 221

>  <Target> (182)
GABA Receptor

>  <Form> (182)
free base

>  <CAS> (182)
77191-36-7

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

$$$$
Nicorandil.cdx
csChFnd80/02122510012D

 15 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  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (183)
483

>  <Formula> (183)
C8H9N3O4

>  <MolWeight> (183)
211.17476

>  <Cat> (183)
S1971

>  <Name> (183)
Nicorandil

>  <Synonyms> (183)
SG-75

>  <Target> (183)
Potassium Channel

>  <Form> (183)
free base

>  <CAS> (183)
65141-46-0

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

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/02122510012D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.4333    7.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    2.2928    4.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5882    5.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8713    6.0431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2928    7.4943    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1568    5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    4.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    4.5934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1929    5.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    6.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    3.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    7.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0810    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  6  0  0  0
  3 14  1  6  0  0  0
  2 15  1  1  0  0  0
  5 16  1  6  0  0  0
  9 17  1  6  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
 19 22  1  1  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> (184)
486

>  <Formula> (184)
C18H24BrNO4

>  <MolWeight> (184)
398.29146

>  <Cat> (184)
S1978

>  <Name> (184)
Methscopolamine

>  <Synonyms> (184)
N/A

>  <Target> (184)
AChR

>  <Form> (184)
quaternary-N bromide salt

>  <CAS> (184)
155-41-9

>  <URL> (184)
http://selleckchem.com/products/Methscopolamine-bromide(Pamine).html

$$$$
pyrimethamine.cdx
csChFnd80/02122510012D

 17 18  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
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (185)
491

>  <Formula> (185)
C12H13ClN4

>  <MolWeight> (185)
248.71142

>  <Cat> (185)
S2006

>  <Name> (185)
Pyrimethamine

>  <Synonyms> (185)
RP 4753

>  <Target> (185)
DHFR

>  <Form> (185)
free base

>  <CAS> (185)
58-14-0

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

$$$$
Tanshinone I.cdx
csChFnd80/02122510012D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
  6 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (186)
500

>  <Formula> (186)
C18H12O3

>  <MolWeight> (186)
276.28608

>  <Cat> (186)
S2364

>  <Name> (186)
Tanshinone I

>  <Synonyms> (186)
N/A

>  <Target> (186)
Phospholipase (e.g. PLA)

>  <Form> (186)
free base

>  <CAS> (186)
568-73-0

>  <URL> (186)
http://selleckchem.com/products/Tanshinone-I.html

$$$$
Biochanin A.cdx
csChFnd80/02122510012D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (187)
510

>  <Formula> (187)
C16H12O5

>  <MolWeight> (187)
284.26348

>  <Cat> (187)
S2377

>  <Name> (187)
Biochanin A

>  <Synonyms> (187)
4-Methylgenistein

>  <Target> (187)
FAAH

>  <Form> (187)
free base

>  <CAS> (187)
491-80-5

>  <URL> (187)
http://selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Butylscopolamine bromide.cdx
csChFnd80/02122510012D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.5396    6.5698    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.4722    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0999    5.4760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3953    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6783    6.7887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0999    8.2398    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.9638    6.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    5.0225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6783    7.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    7.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    3.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874    8.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   10.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   11.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   12.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    9.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19  8  1  6  0  0  0
 14 20  1  6  0  0  0
 13 21  1  6  0  0  0
 12 22  1  6  0  0  0
 11 23  1  1  0  0  0
 10 24  1  1  0  0  0
  9 25  2  0  0  0  0
 24 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <Mol_ID> (188)
511

>  <Formula> (188)
C21H30BrNO4

>  <MolWeight> (188)
440.3712

>  <Cat> (188)
S2378

>  <Name> (188)
Butylscopolamine Bromide

>  <Synonyms> (188)
Scopolamine Butylbromide,(-)-Scopolamine butylbromide, Hyoscine butylbromide

>  <Target> (188)
AChR

>  <Form> (188)
Bromide

>  <CAS> (188)
149-64-4

>  <URL> (188)
http://selleckchem.com/products/butylscopolamine-bromide.html

$$$$
Gastrodin.cdx
csChFnd80/02122510012D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  6  8  1  1  0  0  0
  2  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  6  0  0  0
  3 19  1  6  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (189)
515

>  <Formula> (189)
C13H18O7

>  <MolWeight> (189)
286.27782

>  <Cat> (189)
S2383

>  <Name> (189)
Gastrodin

>  <Synonyms> (189)
Gastrodine

>  <Target> (189)
Immunology & Inflammation related

>  <Form> (189)
free base

>  <CAS> (189)
62499-27-8

>  <URL> (189)
http://selleckchem.com/products/Gastrodin(Gastrodine).html

$$$$
Indirubin.cdx
csChFnd80/02122510012D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    8.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (190)
518

>  <Formula> (190)
C16H10N2O2

>  <MolWeight> (190)
262.2628

>  <Cat> (190)
S2386

>  <Name> (190)
Indirubin?(NSC 105327)

>  <Synonyms> (190)
NSC 105327

>  <Target> (190)
GSK-3

>  <Form> (190)
free base

>  <CAS> (190)
479-41-4

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

$$$$

csChFnd80/02122510012D

 46 51  0  0  0  0  0  0  0  0999 V2000
    2.2778    9.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    7.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    7.2620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    7.9620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    9.3620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4903   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1276    7.9620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1276    9.3620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9152   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3132    7.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7132    7.0578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7027   10.7620    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9069    8.7349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    6.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3400   10.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3400   11.4620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9152   11.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7090   11.4328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7090    7.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525    9.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1234   10.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3486   12.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7016   12.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   12.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   11.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   12.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    6.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8276    6.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0840    8.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5424    7.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    9.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   10.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632    3.0474    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  5 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  6  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  7 32  1  0  0  0  0
 28 33  1  6  0  0  0
  9 34  1  1  0  0  0
 29 35  1  1  0  0  0
 31 36  1  1  0  0  0
 36 37  1  0  0  0  0
  6 38  1  6  0  0  0
 38 39  1  0  0  0  0
  4 40  1  1  0  0  0
  7 41  1  1  0  0  0
  8 42  1  1  0  0  0
 33 43  1  0  0  0  0
 13 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
>  <Mol_ID> (191)
519

>  <Formula> (191)
C32H45BrN2O8

>  <MolWeight> (191)
665.6123

>  <Cat> (191)
S2387

>  <Name> (191)
Lappaconite HBr

>  <Synonyms> (191)
N/A

>  <Target> (191)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (191)
Hydrobromide

>  <CAS> (191)
97792-45-5

>  <URL> (191)
http://selleckchem.com/products/Lappaconite-Hydrobromide.html

$$$$
L-carnitine.cdx
csChFnd80/02122510012D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
M  END
>  <Mol_ID> (192)
520

>  <Formula> (192)
C7H15NO3

>  <MolWeight> (192)
161.1989

>  <Cat> (192)
S2388

>  <Name> (192)
L-carnitine

>  <Synonyms> (192)
Levocarnitine,Carnitor, vitamin BT, Karnitin,L(-)-Carnitine

>  <Target> (192)
Others

>  <Form> (192)
quaternary-N  salt

>  <CAS> (192)
541-15-1

>  <URL> (192)
http://selleckchem.com/products/L-carnitine(Levocarnitine).html

$$$$
Polydatin.cdx
csChFnd80/02122510012D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
  6 24  1  1  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (193)
522

>  <Formula> (193)
C20H22O8

>  <MolWeight> (193)
390.38388

>  <Cat> (193)
S2390

>  <Name> (193)
Polydatin

>  <Synonyms> (193)
Piceid

>  <Target> (193)
Phospholipase (e.g. PLA)

>  <Form> (193)
free base

>  <CAS> (193)
65914-17-2

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

$$$$
AMG 458.cdx
csChFnd80/02122510012D

 40 44  0  0  0  0  0  0  0  0999 V2000
    2.9519    3.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    4.7235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047    3.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365    1.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5641    4.2897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    8.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    7.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    6.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9164    3.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9063    4.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2586    4.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6210    3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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c-Met

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free base

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913376-83-7

>  <URL> (194)
http://selleckchem.com/products/amg458.html

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536

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Milciclib (PHA-848125)

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>  <Target> (195)
Autophagy,CDK

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free base

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802539-81-7

>  <URL> (195)
http://selleckchem.com/products/pha-848125.html

$$$$
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csChFnd80/02122510012D

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N/A

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HSP (HSP90)

>  <Form> (196)
free base

>  <CAS> (196)
912999-49-6

>  <URL> (196)
http://selleckchem.com/products/at13387.html

$$$$
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252935-94-7

>  <URL> (197)
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Ganetespib (STA-9090)

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N/A

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Apoptosis related,HSP (HSP90)

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free base

>  <CAS> (198)
888216-25-9

>  <URL> (198)
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GW788388

>  <Synonyms> (199)
N/A

>  <Target> (199)
TGF-beta/Smad

>  <Form> (199)
free base

>  <CAS> (199)
452342-67-5

>  <URL> (199)
http://selleckchem.com/products/gw788388.html

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SCD

>  <Form> (200)
free base

>  <CAS> (200)
1030612-90-8

>  <URL> (200)
http://selleckchem.com/products/mk-8245.html

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M  END
>  <Mol_ID> (201)
546

>  <Formula> (201)
C32H29F3N6O6

>  <MolWeight> (201)
650.6044696

>  <Cat> (201)
S2749

>  <Name> (201)
BGT226 (NVP-BGT226) maleate

>  <Synonyms> (201)
N/A

>  <Target> (201)
mTOR,PI3K

>  <Form> (201)
maleate

>  <CAS> (201)
1245537-68-1

>  <URL> (201)
http://selleckchem.com/products/nvp-bgt226.html

$$$$
YM201636.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (202)
548

>  <Formula> (202)
C25H21N7O3

>  <MolWeight> (202)
467.47934

>  <Cat> (202)
S1219

>  <Name> (202)
YM201636

>  <Synonyms> (202)
N/A

>  <Target> (202)
Autophagy,PI3K,PIKfyve

>  <Form> (202)
free base

>  <CAS> (202)
371942-69-7

>  <URL> (202)
http://selleckchem.com/products/ym201636.html

$$$$
KW-2478.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (203)
552

>  <Formula> (203)
C30H42N2O9

>  <MolWeight> (203)
574.66248

>  <Cat> (203)
S2685

>  <Name> (203)
KW-2478

>  <Synonyms> (203)
N/A

>  <Target> (203)
HSP (HSP90)

>  <Form> (203)
free base

>  <CAS> (203)
819812-04-9

>  <URL> (203)
http://selleckchem.com/products/kw-2478.html

$$$$
ARQ-197.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (204)
553

>  <Formula> (204)
C23H19N3O2

>  <MolWeight> (204)
369.41586

>  <Cat> (204)
S2753

>  <Name> (204)
Tivantinib (ARQ 197)

>  <Synonyms> (204)
N/A

>  <Target> (204)
Apoptosis related,c-Met

>  <Form> (204)
free base

>  <CAS> (204)
905854-02-6

>  <URL> (204)
http://selleckchem.com/products/arq-197.html

$$$$
BX-912.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (205)
555

>  <Formula> (205)
C20H23BrN8O

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N/A

>  <Target> (205)
PDK

>  <Form> (205)
free base

>  <CAS> (205)
702674-56-4

>  <URL> (205)
http://selleckchem.com/products/bx-912.html

$$$$
CEP-18770.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (206)
556

>  <Formula> (206)
C21H28BN3O5

>  <MolWeight> (206)
413.27512

>  <Cat> (206)
S1157

>  <Name> (206)
Delanzomib (CEP-18770)

>  <Synonyms> (206)
N/A

>  <Target> (206)
Proteasome

>  <Form> (206)
free base

>  <CAS> (206)
847499-27-8

>  <URL> (206)
http://selleckchem.com/products/cep-18770.html

$$$$
NVP-BVU972.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (207)
557

>  <Formula> (207)
C20H16N6

>  <MolWeight> (207)
340.38124

>  <Cat> (207)
S2761

>  <Name> (207)
NVP-BVU972

>  <Synonyms> (207)
N/A

>  <Target> (207)
c-Met

>  <Form> (207)
free base

>  <CAS> (207)
1185763-69-2

>  <URL> (207)
http://selleckchem.com/products/nvp-bvu972.html

$$$$
Dalcetrapib£¨JTT-705£©.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (208)
559

>  <Formula> (208)
C23H35NO2S

>  <MolWeight> (208)
389.5945

>  <Cat> (208)
S2772

>  <Name> (208)
Dalcetrapib (JTT-705)

>  <Synonyms> (208)
RO4607381

>  <Target> (208)
CETP

>  <Form> (208)
free base

>  <CAS> (208)
211513-37-0

>  <URL> (208)
http://selleckchem.com/products/dalcetrapib-jtt-705.html

$$$$
RG108.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (209)
560

>  <Formula> (209)
C19H14N2O4

>  <MolWeight> (209)
334.32546

>  <Cat> (209)
S2821

>  <Name> (209)
RG108

>  <Synonyms> (209)
N-Phthalyl-L-tryptophan

>  <Target> (209)
DNA Methyltransferase

>  <Form> (209)
free base

>  <CAS> (209)
48208-26-0

>  <URL> (209)
http://selleckchem.com/products/rg108.html

$$$$
CUDC-907.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (210)
563

>  <Formula> (210)
C23H24N8O4S

>  <MolWeight> (210)
508.55286

>  <Cat> (210)
S2759

>  <Name> (210)
Fimepinostat (CUDC-907)

>  <Synonyms> (210)
N/A

>  <Target> (210)
Apoptosis related,HDAC,PI3K

>  <Form> (210)
free base

>  <CAS> (210)
1339928-25-4

>  <URL> (210)
http://selleckchem.com/products/pi3k-hdac-inhibitor-i.html

$$$$
AST-1306.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (211)
565

>  <Formula> (211)
C31H26ClFN4O5S

>  <MolWeight> (211)
621.0783432

>  <Cat> (211)
S2185

>  <Name> (211)
Allitinib tosylate

>  <Synonyms> (211)
AST-1306 TsOH, AST-6

>  <Target> (211)
EGFR

>  <Form> (211)
Mesylate

>  <CAS> (211)
1050500-29-2

>  <URL> (211)
https://www.selleckchem.com/products/allitinib-tosylate.html

$$$$
BMS265246.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (212)
566

>  <Formula> (212)
C18H17F2N3O2

>  <MolWeight> (212)
345.3432864

>  <Cat> (212)
S2014

>  <Name> (212)
BMS-265246

>  <Synonyms> (212)
N/A

>  <Target> (212)
CDK

>  <Form> (212)
free base

>  <CAS> (212)
582315-72-8

>  <URL> (212)
http://selleckchem.com/products/bms-265246.html

$$$$
SB505124.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (213)
568

>  <Formula> (213)
C20H21N3O2

>  <MolWeight> (213)
335.39964

>  <Cat> (213)
S2186

>  <Name> (213)
SB505124

>  <Synonyms> (213)
N/A

>  <Target> (213)
TGF-beta/Smad

>  <Form> (213)
free base

>  <CAS> (213)
694433-59-5

>  <URL> (213)
http://selleckchem.com/products/sb-505124.html

$$$$
MK-2461.cdx
csChFnd80/02122510012D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    7.2363    8.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (214)
569

>  <Formula> (214)
C24H25N5O5S

>  <MolWeight> (214)
495.5508

>  <Cat> (214)
S2774

>  <Name> (214)
MK-2461

>  <Synonyms> (214)
N/A

>  <Target> (214)
c-Met,FGFR,PDGFR,RON

>  <Form> (214)
free base

>  <CAS> (214)
917879-39-1

>  <URL> (214)
http://selleckchem.com/products/mk-2461.html

$$$$
Nocodazole.cdx
csChFnd80/02122510012D

 21 23  0  0  0  0  0  0  0  0999 V2000
   10.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (215)
570

>  <Formula> (215)
C14H11N3O3S

>  <MolWeight> (215)
301.32044

>  <Cat> (215)
S2775

>  <Name> (215)
Nocodazole (R17934)

>  <Synonyms> (215)
Oncodazole, NSC238159

>  <Target> (215)
Apoptosis related,Autophagy,Bcr-Abl,CRISPR/Cas9,Microtubule Associated

>  <Form> (215)
free base

>  <CAS> (215)
31430-18-9

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

$$$$
GW842166x.cdx
csChFnd80/02122510012D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 10 13  1  0  0  0  0
  9 10  1  0  0  0  0
  7  9  1  0  0  0  0
  4  7  1  0  0  0  0
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 23 29  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (216)
573

>  <Formula> (216)
C18H17Cl2F3N4O2

>  <MolWeight> (216)
449.2543896

>  <Cat> (216)
S2778

>  <Name> (216)
GW842166X

>  <Synonyms> (216)
N/A

>  <Target> (216)
Cannabinoid Receptor

>  <Form> (216)
free base

>  <CAS> (216)
666260-75-9

>  <URL> (216)
http://selleckchem.com/products/gw-842166x.html

$$$$
M344.cdx
csChFnd80/02122510012D

 22 22  0  0  0  0  0  0  0  0999 V2000
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  4 10  1  0  0  0  0
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 10 12  2  0  0  0  0
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 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (217)
574

>  <Formula> (217)
C16H25N3O3

>  <MolWeight> (217)
307.388

>  <Cat> (217)
S2779

>  <Name> (217)
M344

>  <Synonyms> (217)
N/A

>  <Target> (217)
HDAC

>  <Form> (217)
free base

>  <CAS> (217)
251456-60-7

>  <URL> (217)
http://selleckchem.com/products/m344.html

$$$$
AZD2014.cdx
csChFnd80/02122510012D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (218)
576

>  <Formula> (218)
C25H30N6O3

>  <MolWeight> (218)
462.5441

>  <Cat> (218)
S2783

>  <Name> (218)
Vistusertib (AZD2014)

>  <Synonyms> (218)
N/A

>  <Target> (218)
Apoptosis related,Autophagy,mTOR

>  <Form> (218)
free base

>  <CAS> (218)
1009298-59-2

>  <URL> (218)
http://selleckchem.com/products/azd2014.html

$$$$
TAK-285.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (219)
577

>  <Formula> (219)
C26H25ClF3N5O3

>  <MolWeight> (219)
547.9566096

>  <Cat> (219)
S2784

>  <Name> (219)
TAK-285

>  <Synonyms> (219)
N/A

>  <Target> (219)
EGFR,HER2

>  <Form> (219)
free base

>  <CAS> (219)
871026-44-7

>  <URL> (219)
http://selleckchem.com/products/tak-285.html

$$$$
A-803467.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (220)
578

>  <Formula> (220)
C19H16ClNO4

>  <MolWeight> (220)
357.78764

>  <Cat> (220)
S2785

>  <Name> (220)
A-803467

>  <Synonyms> (220)
N/A

>  <Target> (220)
Sodium Channel

>  <Form> (220)
free base

>  <CAS> (220)
944261-79-4

>  <URL> (220)
http://selleckchem.com/products/a-803467.html

$$$$
Istradefylline (KW-6002).cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (221)
581

>  <Formula> (221)
C20H24N4O4

>  <MolWeight> (221)
384.42896

>  <Cat> (221)
S2790

>  <Name> (221)
Istradefylline

>  <Synonyms> (221)
KW-6002

>  <Target> (221)
Adenosine Receptor

>  <Form> (221)
free base

>  <CAS> (221)
155270-99-8

>  <URL> (221)
http://selleckchem.com/products/istradefylline-kw-6002.html

$$$$
Torcetrapib.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (222)
582

>  <Formula> (222)
C26H25F9N2O4

>  <MolWeight> (222)
600.4733288

>  <Cat> (222)
S2792

>  <Name> (222)
Torcetrapib

>  <Synonyms> (222)
CP-529414

>  <Target> (222)
CETP

>  <Form> (222)
free base

>  <CAS> (222)
262352-17-0

>  <URL> (222)
http://selleckchem.com/products/torcetrapib-cp-529414.html

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (223)
584

>  <Formula> (223)
C14H24N2O3

>  <MolWeight> (223)
268.35196

>  <Cat> (223)
S3019

>  <Name> (223)
Ciclopirox ethanolamine

>  <Synonyms> (223)
Ciclopirox olamine, HOE 296,Ciclopiroxolamine

>  <Target> (223)
ATPase,Fungal

>  <Form> (223)
Ethanolamine

>  <CAS> (223)
41621-49-2

>  <URL> (223)
http://selleckchem.com/products/ciclopirox-ethanolamine.html

$$$$
Cabazitaxel.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (224)
586

>  <Formula> (224)
C45H57NO14

>  <MolWeight> (224)
835.93238

>  <Cat> (224)
S3022

>  <Name> (224)
Cabazitaxel (XRP6258)

>  <Synonyms> (224)
RPR-116258A, TXD 258, Taxoid XRP6258

>  <Target> (224)
Autophagy,Microtubule Associated

>  <Form> (224)
free base

>  <CAS> (224)
183133-96-2

>  <URL> (224)
http://selleckchem.com/products/cabazitaxel-jevtana.html

$$$$
Lonafarnib.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (225)
593

>  <Formula> (225)
C27H31Br2ClN4O2

>  <MolWeight> (225)
638.82164

>  <Cat> (225)
S2797

>  <Name> (225)
Lonafarnib (SCH66336)

>  <Synonyms> (225)
SCH66336

>  <Target> (225)
Ras,Transferase

>  <Form> (225)
free base

>  <CAS> (225)
193275-84-2

>  <URL> (225)
http://selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Bindarit.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (226)
597

>  <Formula> (226)
C19H20N2O3

>  <MolWeight> (226)
324.3737

>  <Cat> (226)
S3032

>  <Name> (226)
Bindarit (AF?2838)

>  <Synonyms> (226)
AF 2838

>  <Target> (226)
CCR,Immunology & Inflammation related

>  <Form> (226)
free base

>  <CAS> (226)
130641-38-2

>  <URL> (226)
http://selleckchem.com/products/bindarit.html

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (227)
598

>  <Formula> (227)
C26H32N2O

>  <MolWeight> (227)
388.54508

>  <Cat> (227)
S2803

>  <Name> (227)
Galeterone

>  <Synonyms> (227)
TOK-001

>  <Target> (227)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (227)
free base

>  <CAS> (227)
851983-85-2

>  <URL> (227)
http://selleckchem.com/products/galeterone-tok-001.html

$$$$
AZD4547.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (228)
601

>  <Formula> (228)
C26H33N5O3

>  <MolWeight> (228)
463.57192

>  <Cat> (228)
S2801

>  <Name> (228)
AZD4547

>  <Synonyms> (228)
ABSK 091

>  <Target> (228)
FGFR

>  <Form> (228)
free base

>  <CAS> (228)
1035270-39-3

>  <URL> (228)
http://selleckchem.com/products/azd4547.html

$$$$
GDC-0068.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (229)
602

>  <Formula> (229)
C24H32ClN5O2

>  <MolWeight> (229)
457.99618

>  <Cat> (229)
S2808

>  <Name> (229)
Ipatasertib (GDC-0068)

>  <Synonyms> (229)
RG7440

>  <Target> (229)
Akt

>  <Form> (229)
free base

>  <CAS> (229)
1001264-89-6

>  <URL> (229)
http://selleckchem.com/products/gdc-0068.html

$$$$
Torin 2.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (230)
606

>  <Formula> (230)
C24H15F3N4O

>  <MolWeight> (230)
432.3973096

>  <Cat> (230)
S2817

>  <Name> (230)
Torin 2

>  <Synonyms> (230)
N/A

>  <Target> (230)
Apoptosis related,ATM/ATR,Autophagy,DNA-PK,mTOR

>  <Form> (230)
free base

>  <CAS> (230)
1223001-51-1

>  <URL> (230)
http://selleckchem.com/products/torin-2.html

$$$$
BYL-719.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (231)
607

>  <Formula> (231)
C19H22F3N5O2S

>  <MolWeight> (231)
441.4704896

>  <Cat> (231)
S2814

>  <Name> (231)
Alpelisib (BYL719)

>  <Synonyms> (231)
N/A

>  <Target> (231)
PI3K

>  <Form> (231)
free base

>  <CAS> (231)
1217486-61-7

>  <URL> (231)
http://selleckchem.com/products/byl719.html

$$$$
CEP33779.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (232)
609

>  <Formula> (232)
C24H26N6O2S

>  <MolWeight> (232)
462.56724

>  <Cat> (232)
S2806

>  <Name> (232)
CEP-33779

>  <Synonyms> (232)
N/A

>  <Target> (232)
JAK

>  <Form> (232)
free base

>  <CAS> (232)
1257704-57-6

>  <URL> (232)
http://selleckchem.com/products/cep33779.html

$$$$
CI994.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (233)
610

>  <Formula> (233)
C15H15N3O2

>  <MolWeight> (233)
269.2985

>  <Cat> (233)
S2818

>  <Name> (233)
Tacedinaline (CI994)

>  <Synonyms> (233)
PD-123654, GOE-5549, Acetyldinaline

>  <Target> (233)
HDAC

>  <Form> (233)
free base

>  <CAS> (233)
112522-64-2

>  <URL> (233)
http://selleckchem.com/products/ci994-tacedinaline.html

$$$$
Daunomycin HCL.cdx
csChFnd80/02122510012D

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    4.8497    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1201   10.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   11.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    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
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  2  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 13  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  2  0  0  0  0
 14 23  1  0  0  0  0
 11 24  1  0  0  0  0
 18 25  1  1  0  0  0
 16 26  1  1  0  0  0
 16 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (234)
612

>  <Formula> (234)
C27H30ClNO10

>  <MolWeight> (234)
563.9808

>  <Cat> (234)
S3035

>  <Name> (234)
Daunorubicin (RP 13057) HCl

>  <Synonyms> (234)
Daunomycin HCl, Rubidomycin HCl

>  <Target> (234)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,COVID-19,DNA/RNA Synthesis,Topoisomerase

>  <Form> (234)
Hydrochloride

>  <CAS> (234)
23541-50-6

>  <URL> (234)
http://selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
NVP-TAE226.cdx
csChFnd80/02122510012D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    4.8903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3157    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.6976    0.0000 C   0  0  0  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
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1903    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
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (235)
613

>  <Formula> (235)
C23H25ClN6O3

>  <MolWeight> (235)
468.936

>  <Cat> (235)
S2820

>  <Name> (235)
TAE226 (NVP-TAE226)

>  <Synonyms> (235)
N/A

>  <Target> (235)
Apoptosis related,FAK,Pyk2

>  <Form> (235)
free base

>  <CAS> (235)
761437-28-9

>  <URL> (235)
http://selleckchem.com/products/nvp-tae226.html

$$$$
Salidroside.cdx
csChFnd80/02122510012D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    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
    6.0538    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (236)
618

>  <Formula> (236)
C14H20O7

>  <MolWeight> (236)
300.3044

>  <Cat> (236)
S2396

>  <Name> (236)
Salidroside

>  <Synonyms> (236)
Rhodioloside

>  <Target> (236)
Mitophagy,mTOR,PREP

>  <Form> (236)
free base

>  <CAS> (236)
10338-51-9

>  <URL> (236)
http://selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
Palmatine hydrochloride.cdx
csChFnd80/02122510012D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8402    0.4472    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (237)
619

>  <Formula> (237)
C21H22ClNO4

>  <MolWeight> (237)
387.85668

>  <Cat> (237)
S2397

>  <Name> (237)
Palmatine chloride

>  <Synonyms> (237)
N/A

>  <Target> (237)
Calcium Channel

>  <Form> (237)
Chloride

>  <CAS> (237)
10605-02-4

>  <URL> (237)
http://selleckchem.com/products/Palmatine-chloride.html

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/02122510012D

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (238)
622

>  <Formula> (238)
C33H34N6O6

>  <MolWeight> (238)
610.65966

>  <Cat> (238)
S2037

>  <Name> (238)
Candesartan Cilexetil

>  <Synonyms> (238)
TCV-116

>  <Target> (238)
Angiotensin Receptor

>  <Form> (238)
free base

>  <CAS> (238)
145040-37-5

>  <URL> (238)
http://selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
AZD8330.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (239)
631

>  <Formula> (239)
C16H17FIN3O4

>  <MolWeight> (239)
461.2267532

>  <Cat> (239)
S2134

>  <Name> (239)
AZD8330

>  <Synonyms> (239)
ARRY704

>  <Target> (239)
MEK

>  <Form> (239)
free base

>  <CAS> (239)
869357-68-6

>  <URL> (239)
http://selleckchem.com/products/AZD8330(ARRY-424704).html

$$$$
Dexamethasone acetate.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (240)
633

>  <Formula> (240)
C24H31FO6

>  <MolWeight> (240)
434.4977432

>  <Cat> (240)
S3124

>  <Name> (240)
Dexamethasone Acetate

>  <Synonyms> (240)
NSC 39471,Dexamethasone 21-acetate

>  <Target> (240)
Complement System,COVID-19,IL Receptor

>  <Form> (240)
free base

>  <CAS> (240)
1177-87-3

>  <URL> (240)
http://selleckchem.com/products/dexamethasone-acetate.html

$$$$
GSK 1292263.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (241)
637

>  <Formula> (241)
C23H28N4O4S

>  <MolWeight> (241)
456.55782

>  <Cat> (241)
S2149

>  <Name> (241)
GSK1292263

>  <Synonyms> (241)
N/A

>  <Target> (241)
GPR

>  <Form> (241)
free base

>  <CAS> (241)
1032823-75-8

>  <URL> (241)
http://selleckchem.com/products/GSK1292263.html

$$$$
Nadifloxacin.cdx
csChFnd80/02122510012D

 26 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (242)
639

>  <Formula> (242)
C19H21FN2O4

>  <MolWeight> (242)
360.3794432

>  <Cat> (242)
S3105

>  <Name> (242)
Nadifloxacin

>  <Synonyms> (242)
OPC-7251

>  <Target> (242)
Antibiotics

>  <Form> (242)
free base

>  <CAS> (242)
124858-35-1

>  <URL> (242)
http://selleckchem.com/products/nadifloxacin.html

$$$$
LDE225.cdx
csChFnd80/02122510012D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (243)
641

>  <Formula> (243)
C26H26F3N3O3

>  <MolWeight> (243)
485.4981496

>  <Cat> (243)
S2151

>  <Name> (243)
Sonidegib (NVP-LDE225)

>  <Synonyms> (243)
Erismodegib

>  <Target> (243)
Hedgehog/Smoothened

>  <Form> (243)
free base

>  <CAS> (243)
956697-53-3

>  <URL> (243)
http://selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
KW2449.cdx
csChFnd80/02122510012D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (244)
643

>  <Formula> (244)
C20H20N4O

>  <MolWeight> (244)
332.399

>  <Cat> (244)
S2158

>  <Name> (244)
KW-2449

>  <Synonyms> (244)
N/A

>  <Target> (244)
Aurora Kinase,Bcr-Abl,FLT3

>  <Form> (244)
free base

>  <CAS> (244)
1000669-72-6

>  <URL> (244)
http://selleckchem.com/products/KW-2449.html

$$$$

csChFnd80/02122510012D

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M  END
>  <Mol_ID> (245)
646

>  <Formula> (245)
C24H30ClN3O5

>  <MolWeight> (245)
475.9651

>  <Cat> (245)
S2170

>  <Name> (245)
Givinostat (ITF2357)

>  <Synonyms> (245)
N/A

>  <Target> (245)
HDAC

>  <Form> (245)
Chloride

>  <CAS> (245)
732302-99-7

>  <URL> (245)
http://selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/02122510012D

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Cyclophosphamide (NSC-26271) Monohydrate

>  <Synonyms> (246)
Cytoxan Monohydrate

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DNA alkylator

>  <Form> (246)
Monohydrate

>  <CAS> (246)
6055-19-2

>  <URL> (246)
http://selleckchem.com/products/cyclophosphamide-monohydrate.html

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PARP

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free base

>  <CAS> (247)
328543-09-5

>  <URL> (247)
http://selleckchem.com/products/AG14361.html

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Gandotinib (LY2784544)

>  <Synonyms> (248)
N/A

>  <Target> (248)
JAK

>  <Form> (248)
free base

>  <CAS> (248)
1229236-86-5

>  <URL> (248)
http://selleckchem.com/products/LY2784544.html

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>  <Name> (249)
Ixazomib Citrate (MLN9708) Analogue

>  <Synonyms> (249)
N/A

>  <Target> (249)
Autophagy,Proteasome

>  <Form> (249)
free base

>  <CAS> (249)
1201902-80-8

>  <URL> (249)
http://selleckchem.com/products/MLN9708.html

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M  END
>  <Mol_ID> (250)
656

>  <Formula> (250)
C31H34Cl2N2O3

>  <MolWeight> (250)
553.51926

>  <Cat> (250)
S2182

>  <Name> (250)
SB743921 HCl

>  <Synonyms> (250)
N/A

>  <Target> (250)
Kinesin

>  <Form> (250)
Hydrochloride

>  <CAS> (250)
940929-33-9

>  <URL> (250)
http://selleckchem.com/products/SB-743921.html

$$$$
ivermectin.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (251)
657

>  <Formula> (251)
C48H74O14

>  <MolWeight> (251)
875.09276

>  <Cat> (251)
S1351

>  <Name> (251)
Ivermectin (MK-933)

>  <Synonyms> (251)
MK-933

>  <Target> (251)
AChR,Autophagy,Chloride Channel,COVID-19,HIV,Mitophagy,P2 Receptor

>  <Form> (251)
Free Base

>  <CAS> (251)
70288-86-7

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

$$$$
AZD8931.cdx
csChFnd80/02122510012D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (252)
660

>  <Formula> (252)
C23H25ClFN5O3

>  <MolWeight> (252)
473.9277032

>  <Cat> (252)
S2192

>  <Name> (252)
Sapitinib (AZD8931)

>  <Synonyms> (252)
N/A

>  <Target> (252)
EGFR,HER2

>  <Form> (252)
free base

>  <CAS> (252)
848942-61-0

>  <URL> (252)
http://selleckchem.com/products/AZD8931.html

$$$$
GSK 461364.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (253)
661

>  <Formula> (253)
C27H28F3N5O2S

>  <MolWeight> (253)
543.6037296

>  <Cat> (253)
S2193

>  <Name> (253)
GSK461364

>  <Synonyms> (253)
GSK461364A

>  <Target> (253)
PLK

>  <Form> (253)
free base

>  <CAS> (253)
929095-18-1

>  <URL> (253)
http://selleckchem.com/products/GSK461364.html

$$$$
R406.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (254)
662

>  <Formula> (254)
C28H29FN6O8S

>  <MolWeight> (254)
628.6286632

>  <Cat> (254)
S2194

>  <Name> (254)
R406

>  <Synonyms> (254)
N/A

>  <Target> (254)
Apoptosis related,FLT3,Syk

>  <Form> (254)
Besylate

>  <CAS> (254)
841290-81-1

>  <URL> (254)
http://selleckchem.com/products/R406.html

$$$$
CYT997.cdx
csChFnd80/02122510012D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (255)
663

>  <Formula> (255)
C24H30N6O2

>  <MolWeight> (255)
434.534

>  <Cat> (255)
S2195

>  <Name> (255)
Lexibulin (CYT997)

>  <Synonyms> (255)
SRI-32007

>  <Target> (255)
Microtubule Associated

>  <Form> (255)
free base

>  <CAS> (255)
917111-44-5

>  <URL> (255)
http://selleckchem.com/products/CYT997.html

$$$$
SGI 1776 free base.cdx
csChFnd80/02122510012D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (256)
664

>  <Formula> (256)
C20H22F3N5O

>  <MolWeight> (256)
405.4167896

>  <Cat> (256)
S2198

>  <Name> (256)
SGI-1776 free base

>  <Synonyms> (256)
N/A

>  <Target> (256)
Apoptosis related,Autophagy,FLT3,Haspin Kinase,Pim

>  <Form> (256)
free base

>  <CAS> (256)
1025065-69-3

>  <URL> (256)
http://selleckchem.com/products/SGI-1776.html

$$$$
NVP-BHG712.cdx
csChFnd80/02122510012D

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666

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C26H20F3N7O

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S2202

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NVP-BHG712

>  <Synonyms> (257)
N/A

>  <Target> (257)
Bcr-Abl,Ephrin receptor,Raf,Src

>  <Form> (257)
free base

>  <CAS> (257)
940310-85-0

>  <URL> (257)
http://selleckchem.com/products/NVP-BHG712.html

$$$$
OSI 420.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (258)
667

>  <Formula> (258)
C21H22ClN3O4

>  <MolWeight> (258)
415.87008

>  <Cat> (258)
S2205

>  <Name> (258)
OSI-420

>  <Synonyms> (258)
DesMethyl Erlotinib (CP-473420) HCl

>  <Target> (258)
EGFR

>  <Form> (258)
Hydrochloride

>  <CAS> (258)
183320-51-6

>  <URL> (258)
http://selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

$$$$
Formestane.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (259)
669

>  <Formula> (259)
C19H26O3

>  <MolWeight> (259)
302.40794

>  <Cat> (259)
S2208

>  <Name> (259)
Formestane

>  <Synonyms> (259)
CGP-32349, NSC 282175

>  <Target> (259)
Aromatase

>  <Form> (259)
free base

>  <CAS> (259)
566-48-3

>  <URL> (259)
http://selleckchem.com/products/Formestane.html

$$$$
Mubritinib.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (260)
672

>  <Formula> (260)
C25H23F3N4O2

>  <MolWeight> (260)
468.4709296

>  <Cat> (260)
S2216

>  <Name> (260)
Mubritinib (TAK 165)

>  <Synonyms> (260)
N/A

>  <Target> (260)
HER2

>  <Form> (260)
free base

>  <CAS> (260)
366017-09-6

>  <URL> (260)
http://selleckchem.com/products/Mubritinib-TAK-165.html

$$$$
irinotecan.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (261)
673

>  <Formula> (261)
C33H45ClN4O9

>  <MolWeight> (261)
677.1848

>  <Cat> (261)
S2217

>  <Name> (261)
Irinotecan (CPT-11) HCl Trihydrate

>  <Synonyms> (261)
CPT-11 HCl Trihydrate

>  <Target> (261)
Topoisomerase

>  <Form> (261)
HCl & trihydrat

>  <CAS> (261)
136572-09-3

>  <URL> (261)
http://selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (262)
674

>  <Formula> (262)
C16H16N6O

>  <MolWeight> (262)
308.33784

>  <Cat> (262)
S2218

>  <Name> (262)
Torkinib (PP242)

>  <Synonyms> (262)
N/A

>  <Target> (262)
Apoptosis related,Autophagy,Mitophagy,mTOR

>  <Form> (262)
free base

>  <CAS> (262)
1092351-67-1

>  <URL> (262)
http://selleckchem.com/products/PP242.html

$$$$
SB 590885.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (263)
676

>  <Formula> (263)
C27H27N5O2

>  <MolWeight> (263)
453.53558

>  <Cat> (263)
S2220

>  <Name> (263)
SB590885

>  <Synonyms> (263)
N/A

>  <Target> (263)
Raf

>  <Form> (263)
free base

>  <CAS> (263)
405554-55-4

>  <URL> (263)
http://selleckchem.com/products/SB590885.html

$$$$
(+)-Usniacin.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (264)
678

>  <Formula> (264)
C18H16O7

>  <MolWeight> (264)
344.31544

>  <Cat> (264)
S2252

>  <Name> (264)
(+)-Usniacin

>  <Synonyms> (264)
D-Usnic Acid

>  <Target> (264)
Others

>  <Form> (264)
free base

>  <CAS> (264)
7562-61-0

>  <URL> (264)
http://selleckchem.com/products/Usniacin-D-Usnic-acid.html

$$$$
Baicalin.cdx
csChFnd80/02122510012D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5408    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  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
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 14 25  1  0  0  0  0
 18 26  2  0  0  0  0
  3 27  1  6  0  0  0
  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
  6 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (265)
690

>  <Formula> (265)
C21H18O11

>  <MolWeight> (265)
446.36102

>  <Cat> (265)
S2269

>  <Name> (265)
Baicalin (NSC-661431)

>  <Synonyms> (265)
N/A

>  <Target> (265)
GABA Receptor,PREP

>  <Form> (265)
free base

>  <CAS> (265)
21967-41-9

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

$$$$
VX 765.cdx
csChFnd80/02122510012D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.7846    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7846    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    5.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    1.7552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4177    3.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    5.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    7.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    5.9479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.7435    5.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1599    7.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8191    3.0323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0843    3.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    3.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    3.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    5.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    3.7299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0396    5.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    5.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    3.1604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1028    6.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  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
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 27  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (266)
692

>  <Formula> (266)
C24H33ClN4O6

>  <MolWeight> (266)
508.99502

>  <Cat> (266)
S2228

>  <Name> (266)
Belnacasan (VX-765)

>  <Synonyms> (266)
N/A

>  <Target> (266)
Caspase

>  <Form> (266)
free base

>  <CAS> (266)
273404-37-8

>  <URL> (266)
http://selleckchem.com/products/VX-765.html

$$$$
Chlorogenic acid.cdx
csChFnd80/02122510012D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
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 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
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 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (267)
697

>  <Formula> (267)
C16H18O9

>  <MolWeight> (267)
354.30872

>  <Cat> (267)
S2280

>  <Name> (267)
Chlorogenic Acid

>  <Synonyms> (267)
NSC 407296, Heriguard

>  <Target> (267)
Others

>  <Form> (267)
free base

>  <CAS> (267)
327-97-9

>  <URL> (267)
http://selleckchem.com/products/Chlorogenic-acid.html

$$$$
Cyclosporin A.cdx
csChFnd80/02122510012D

 85 85  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5788   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   14.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455   15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6621    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7121    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3494    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9867    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4116    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9867    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7065    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1141    5.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5189    5.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8165    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9837   11.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 25 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  6 35  1  1  0  0  0
  1 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 10 40  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  6  0  0  0
 14 43  2  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 24 49  2  0  0  0  0
 23 50  1  0  0  0  0
 29 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 29 64  1  6  0  0  0
 56 65  1  6  0  0  0
 53 66  1  1  0  0  0
 59 67  1  1  0  0  0
 62 68  1  1  0  0  0
 52 69  2  0  0  0  0
 55 70  2  0  0  0  0
 65 71  1  0  0  0  0
 71 72  1  0  0  0  0
 57 73  1  0  0  0  0
 58 74  2  0  0  0  0
 67 75  1  0  0  0  0
 67 76  1  0  0  0  0
 71 77  1  0  0  0  0
 61 78  2  0  0  0  0
 68 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 63 82  1  0  0  0  0
 82 22  1  0  0  0  0
 82 83  2  0  0  0  0
 63 84  1  0  0  0  0
 44 85  1  1  0  0  0
M  END
>  <Mol_ID> (268)
702

>  <Formula> (268)
C62H111N11O12

>  <MolWeight> (268)
1202.61124

>  <Cat> (268)
S2286

>  <Name> (268)
Cyclosporin A (NSC 290193)

>  <Synonyms> (268)
Cyclosporine A, Cyclosporine, Ciclosporin, CsA,NSC 290193

>  <Target> (268)
Antineoplastic and Immunosuppressive Antibiotics,Complement System,Immunology & Inflammation related,phosphatase

>  <Form> (268)
free base

>  <CAS> (268)
59865-13-3

>  <URL> (268)
http://selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
dihydroartemisinin.cdx
csChFnd80/02122510012D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    3.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  6 15  1  1  0  0  0
  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
  3 19  1  1  0  0  0
  7 20  1  6  0  0  0
 10 21  1  6  0  0  0
  4 22  1  1  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (269)
704

>  <Formula> (269)
C15H24O5

>  <MolWeight> (269)
284.34806

>  <Cat> (269)
S2290

>  <Name> (269)
Dihydroartemisinin (DHA)

>  <Synonyms> (269)
Dihydroqinghaosu, ¦Â-Dihydroartemisinin, Artenimol

>  <Target> (269)
Apoptosis related,Autophagy,NF-¦ÊB

>  <Form> (269)
free base

>  <CAS> (269)
71939-50-9

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

$$$$
Enoxolone.cdx
csChFnd80/02122510012D

 38 42  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  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    8.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   10.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  0  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
  2 29  1  6  0  0  0
  3 30  1  0  0  0  0
  4 31  1  6  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 21 34  1  6  0  0  0
 21 35  1  1  0  0  0
 14 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (270)
707

>  <Formula> (270)
C30H46O4

>  <MolWeight> (270)
470.68384

>  <Cat> (270)
S2296

>  <Name> (270)
Enoxolone

>  <Synonyms> (270)
Glycyrrhetin

>  <Target> (270)
Dehydrogenase

>  <Form> (270)
free base

>  <CAS> (270)
471-53-4

>  <URL> (270)
http://selleckchem.com/products/Enoxolone(Glycyrrhetin).html

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/02122510012D

 32 35  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  2  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  2  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  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
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    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
    9.0330    7.3546    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 O   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
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0265    6.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183    9.0374    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
  5 18  1  1  0  0  0
  4 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
  2 23  1  6  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  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
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (271)
720

>  <Formula> (271)
C24H40O4

>  <MolWeight> (271)
392.572

>  <Cat> (271)
S2311

>  <Name> (271)
Hyodeoxycholic acid (HDCA)

>  <Synonyms> (271)
NSC 60672

>  <Target> (271)
GPCR19

>  <Form> (271)
free base

>  <CAS> (271)
83-49-8

>  <URL> (271)
http://selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

$$$$
Oleanolic Acid.cdx
csChFnd80/02122510012D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (272)
737

>  <Formula> (272)
C30H48O3

>  <MolWeight> (272)
456.70032

>  <Cat> (272)
S2334

>  <Name> (272)
Oleanolic Acid

>  <Synonyms> (272)
Caryophyllin

>  <Target> (272)
Antiviral

>  <Form> (272)
free base

>  <CAS> (272)
508-02-1

>  <URL> (272)
http://selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Oridonin.cdx
csChFnd80/02122510012D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1677    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (273)
738

>  <Formula> (273)
C20H28O6

>  <MolWeight> (273)
364.43272

>  <Cat> (273)
S2335

>  <Name> (273)
Oridonin (NSC-250682)

>  <Synonyms> (273)
Isodonol, Rubescenin

>  <Target> (273)
Akt,Bacterial

>  <Form> (273)
free base

>  <CAS> (273)
28957-04-2

>  <URL> (273)
http://selleckchem.com/products/Oridonin(Isodonol).html

$$$$
Oxymatrine.cdx
csChFnd80/02122510012D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (274)
741

>  <Formula> (274)
C15H24N2O2

>  <MolWeight> (274)
264.36326

>  <Cat> (274)
S2338

>  <Name> (274)
Oxymatrine

>  <Synonyms> (274)
Matrine N-oxide

>  <Target> (274)
Immunology & Inflammation related

>  <Form> (274)
free base

>  <CAS> (274)
16837-52-8

>  <URL> (274)
http://selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Parthenolide.cdx
csChFnd80/02122510012D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (275)
743

>  <Formula> (275)
C15H20O3

>  <MolWeight> (275)
248.3175

>  <Cat> (275)
S2341

>  <Name> (275)
(-)-Parthenolide

>  <Synonyms> (275)
N/A

>  <Target> (275)
HDAC,MDM2/MDMX,NF-¦ÊB,p53

>  <Form> (275)
free base

>  <CAS> (275)
20554-84-1

>  <URL> (275)
http://selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Dihydromyricetin.cdx
csChFnd80/02122510012D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (276)
753

>  <Formula> (276)
C15H12O8

>  <MolWeight> (276)
320.25098

>  <Cat> (276)
S2399

>  <Name> (276)
Dihydromyricetin

>  <Synonyms> (276)
Ampeloptin

>  <Target> (276)
GABA Receptor,ROS

>  <Form> (276)
free base

>  <CAS> (276)
27200-12-0

>  <URL> (276)
http://selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Domperidone.cdx
csChFnd80/02122510012D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.2260    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8714    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0673    4.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5690    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0731    4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 13  9  1  0  0  0  0
  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
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 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
  6 28  2  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (277)
768

>  <Formula> (277)
C22H24ClN5O2

>  <MolWeight> (277)
425.91126

>  <Cat> (277)
S2461

>  <Name> (277)
Domperidone

>  <Synonyms> (277)
N/A

>  <Target> (277)
Dopamine Receptor

>  <Form> (277)
free base

>  <CAS> (277)
57808-66-9

>  <URL> (277)
http://selleckchem.com/products/Domperidone(Motilium).html

$$$$
Famciclovir.cdx
csChFnd80/02122510012D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.5253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1728    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1728    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (278)
770

>  <Formula> (278)
C14H19N5O4

>  <MolWeight> (278)
321.33176

>  <Cat> (278)
S2467

>  <Name> (278)
Famciclovir

>  <Synonyms> (278)
BRL-42810

>  <Target> (278)
Antiviral

>  <Form> (278)
free base

>  <CAS> (278)
104227-87-4

>  <URL> (278)
http://selleckchem.com/products/Famciclovir(Famvir).html

$$$$
Fenbendazole.cdx
csChFnd80/02122510012D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 13  8  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (279)
771

>  <Formula> (279)
C15H13N3O2S

>  <MolWeight> (279)
299.34762

>  <Cat> (279)
S2468

>  <Name> (279)
Fenbendazole

>  <Synonyms> (279)
Fenbendazol,Phenbendasol

>  <Target> (279)
Parasite

>  <Form> (279)
free base

>  <CAS> (279)
43210-67-9

>  <URL> (279)
http://selleckchem.com/products/Fenbendazole(Panacur).html

$$$$
Imatinib.cdx
csChFnd80/02122510012D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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 14  7  1  0  0  0  0
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>  <Mol_ID> (280)
774

>  <Formula> (280)
C29H31N7O

>  <MolWeight> (280)
493.60274

>  <Cat> (280)
S2475

>  <Name> (280)
Imatinib (STI571)

>  <Synonyms> (280)
STI571,Gleevec, Glivec, CGP057148B

>  <Target> (280)
Autophagy,Bcr-Abl,c-Kit,PDGFR

>  <Form> (280)
free base

>  <CAS> (280)
152459-95-5

>  <URL> (280)
http://selleckchem.com/products/Imatinib(STI571).html

$$$$
PCI-32765.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (281)
779

>  <Formula> (281)
C25H24N6O2

>  <MolWeight> (281)
440.49706

>  <Cat> (281)
S2680

>  <Name> (281)
Ibrutinib (PCI-32765)

>  <Synonyms> (281)
PCI-32765,Imbruvica

>  <Target> (281)
BTK,Target Protein Ligand

>  <Form> (281)
free base

>  <CAS> (281)
936563-96-1

>  <URL> (281)
http://selleckchem.com/products/pci-32765.html

$$$$
TAK-901.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (282)
780

>  <Formula> (282)
C28H32N4O3S

>  <MolWeight> (282)
504.64368

>  <Cat> (282)
S2718

>  <Name> (282)
TAK-901

>  <Synonyms> (282)
N/A

>  <Target> (282)
Aurora Kinase

>  <Form> (282)
free base

>  <CAS> (282)
934541-31-8

>  <URL> (282)
http://selleckchem.com/products/tak-901.html

$$$$
TG1012009.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (283)
781

>  <Formula> (283)
C26H35N7O2S

>  <MolWeight> (283)
509.6668

>  <Cat> (283)
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>  <Name> (283)
TG101209

>  <Synonyms> (283)
N/A

>  <Target> (283)
c-RET,FLT3,JAK

>  <Form> (283)
free base

>  <CAS> (283)
936091-14-4

>  <URL> (283)
http://selleckchem.com/products/tg101209.html

$$$$
AMG900.cdx
csChFnd80/02122510012D

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   10.8909    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    2.7951    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
   14.6703    2.8052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0397    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7397    3.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8029    4.7670    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
   18.1272    3.8724    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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 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  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 21  2  0  0  0  0
 22 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 23  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
  9 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (284)
783

>  <Formula> (284)
C28H21N7OS

>  <MolWeight> (284)
503.57764

>  <Cat> (284)
S2719

>  <Name> (284)
AMG-900

>  <Synonyms> (284)
N/A

>  <Target> (284)
Aurora Kinase

>  <Form> (284)
free base

>  <CAS> (284)
945595-80-2

>  <URL> (284)
http://selleckchem.com/products/amg-900.html

$$$$
Mycophenolic acid.cdx
csChFnd80/02122510012D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0495    4.1903    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
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  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (285)
788

>  <Formula> (285)
C17H20O6

>  <MolWeight> (285)
320.3371

>  <Cat> (285)
S2487

>  <Name> (285)
Mycophenolic acid

>  <Synonyms> (285)
Mycophenolate, RS-61443

>  <Target> (285)
Antineoplastic and Immunosuppressive Antibiotics,Dehydrogenase,Selection Antibiotics for Transfected Cell

>  <Form> (285)
free base

>  <CAS> (285)
24280-93-1

>  <URL> (285)
http://selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
Novobiocin sodium.cdx
csChFnd80/02122510012D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
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 21 17  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
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 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (286)
791

>  <Formula> (286)
C31H35N2NaO11

>  <MolWeight> (286)
634.60617

>  <Cat> (286)
S2492

>  <Name> (286)
Novobiocin Sodium (NSC 2382)

>  <Synonyms> (286)
Albamycin,Cathomycin,NSC 2382

>  <Target> (286)
Antineoplastic and Immunosuppressive Antibiotics,Topoisomerase

>  <Form> (286)
Sodium Salt

>  <CAS> (286)
1476-53-5

>  <URL> (286)
http://selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
GSK2126458.cdx
csChFnd80/02122510012D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    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
   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
    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
    7.2746    4.9000    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 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
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
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  7 10  1  0  0  0  0
  1  7  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
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
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 14 23  1  0  0  0  0
 33 34  1  0  0  0  0
 11 33  1  0  0  0  0
 10 12  1  0  0  0  0
  4 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (287)
796

>  <Formula> (287)
C25H17F2N5O3S

>  <MolWeight> (287)
505.4959864

>  <Cat> (287)
S2658

>  <Name> (287)
Omipalisib (GSK2126458)

>  <Synonyms> (287)
GSK458

>  <Target> (287)
Autophagy,mTOR,PI3K

>  <Form> (287)
free base

>  <CAS> (287)
1086062-66-9

>  <URL> (287)
http://selleckchem.com/products/gsk2126458.html

$$$$
Racecadotril.cdx
csChFnd80/02122510012D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    6.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2989    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    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
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 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (288)
798

>  <Formula> (288)
C21H23NO4S

>  <MolWeight> (288)
385.47662

>  <Cat> (288)
S2503

>  <Name> (288)
Racecadotril

>  <Synonyms> (288)
Acetorphan

>  <Target> (288)
Opioid Receptor

>  <Form> (288)
free base

>  <CAS> (288)
81110-73-8

>  <URL> (288)
http://selleckchem.com/products/Racecadotril(Acetorphan).html

$$$$
Ribavirin.cdx
csChFnd80/02122510012D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5  1  1  0  0  0  0
  2  6  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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 13  7  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (289)
799

>  <Formula> (289)
C8H12N4O5

>  <MolWeight> (289)
244.20468

>  <Cat> (289)
S2504

>  <Name> (289)
Ribavirin (ICN-1229)

>  <Synonyms> (289)
NSC-163039, RTCA, Tribavirin

>  <Target> (289)
Antiviral

>  <Form> (289)
free base

>  <CAS> (289)
36791-04-5

>  <URL> (289)
http://selleckchem.com/products/Ribavirin(Copegus).html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/02122510012D

 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
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 10  5  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
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 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> (290)
807

>  <Formula> (290)
C20H24ClN

>  <MolWeight> (290)
313.86426

>  <Cat> (290)
S2517

>  <Name> (290)
Maprotiline HCl

>  <Synonyms> (290)
N/A

>  <Target> (290)
Adrenergic Receptor

>  <Form> (290)
Hydrochloride

>  <CAS> (290)
10347-81-6

>  <URL> (290)
http://selleckchem.com/products/Maprotiline-hydrochloride.html

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/02122510012D

 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
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    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 10 11  1  0  0  0  0
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 18 13  1  0  0  0  0
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  8 20  1  1  0  0  0
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  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
M  END
>  <Mol_ID> (291)
816

>  <Formula> (291)
C17H22ClNO3

>  <MolWeight> (291)
323.81448

>  <Cat> (291)
S2533

>  <Name> (291)
Ritodrine HCl

>  <Synonyms> (291)
NSC 291565,DU 21220, Ritodrine

>  <Target> (291)
Adrenergic Receptor

>  <Form> (291)
Hydrochloride

>  <CAS> (291)
23239-51-2

>  <URL> (291)
http://selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

$$$$
Secnidazole.cdx
csChFnd80/02122510012D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4680    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1705    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3315    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    3.8980    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9765    4.8348    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (292)
820

>  <Formula> (292)
C7H11N3O3

>  <MolWeight> (292)
185.18054

>  <Cat> (292)
S2537

>  <Name> (292)
Secnidazole

>  <Synonyms> (292)
PM 185184, RP 14539

>  <Target> (292)
Anti-infection

>  <Form> (292)
free base

>  <CAS> (292)
3366-95-8

>  <URL> (292)
http://selleckchem.com/products/Secnidazole-Flagentyl.html

$$$$
Toremifene Citrate.cdx
csChFnd80/02122510012D

 42 43  0  0  0  0  0  0  0  0999 V2000
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   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
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M  END
>  <Mol_ID> (293)
825

>  <Formula> (293)
C32H36ClNO8

>  <MolWeight> (293)
598.08314

>  <Cat> (293)
S1776

>  <Name> (293)
Toremifene Citrate (NK 622)

>  <Synonyms> (293)
NSC 613680,NK 622 Citrate

>  <Target> (293)
Estrogen/progestogen Receptor

>  <Form> (293)
Citrate

>  <CAS> (293)
89778-27-8

>  <URL> (293)
http://selleckchem.com/products/Toremifene-Citrate(Fareston).html

$$$$
CAL-1011.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (294)
826

>  <Formula> (294)
C22H18FN7O

>  <MolWeight> (294)
415.4230232

>  <Cat> (294)
S2226

>  <Name> (294)
Idelalisib

>  <Synonyms> (294)
CAL-101, GS-1101

>  <Target> (294)
Autophagy,PI3K

>  <Form> (294)
free base

>  <CAS> (294)
870281-82-6

>  <URL> (294)
http://selleckchem.com/products/CAL-101.html

$$$$
BI 6727.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (295)
827

>  <Formula> (295)
C34H50N8O3

>  <MolWeight> (295)
618.8126

>  <Cat> (295)
S2235

>  <Name> (295)
Volasertib (BI 6727)

>  <Synonyms> (295)
N/A

>  <Target> (295)
Apoptosis related,PLK

>  <Form> (295)
free base

>  <CAS> (295)
755038-65-4

>  <URL> (295)
http://selleckchem.com/products/BI6727-Volasertib.html

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/02122510012D

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>  <Mol_ID> (296)
830

>  <Formula> (296)
C20H16ClN5O3

>  <MolWeight> (296)
409.82574

>  <Cat> (296)
S2231

>  <Name> (296)
Telatinib

>  <Synonyms> (296)
BAY 57-9352

>  <Target> (296)
c-Kit,PDGFR,VEGFR

>  <Form> (296)
free base

>  <CAS> (296)
332012-40-5

>  <URL> (296)
http://selleckchem.com/products/Telatinib-BAY-57-9352.html

$$$$
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csChFnd80/02122510012D

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>  <Mol_ID> (297)
836

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C18H21N5O2S

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371.45664

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S2621

>  <Name> (297)
AZD5438

>  <Synonyms> (297)
N/A

>  <Target> (297)
CDK

>  <Form> (297)
free base

>  <CAS> (297)
602306-29-6

>  <URL> (297)
http://selleckchem.com/products/AZD5438.html

$$$$
OSI-027.cdx
csChFnd80/02122510012D

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839

>  <Formula> (298)
C21H22N6O3

>  <MolWeight> (298)
406.43778

>  <Cat> (298)
S2624

>  <Name> (298)
OSI-027

>  <Synonyms> (298)
ASP4786, CERC 006, AEVI-006

>  <Target> (298)
Autophagy,mTOR

>  <Form> (298)
free base

>  <CAS> (298)
936890-98-1

>  <URL> (298)
http://selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (299)
840

>  <Formula> (299)
C17H17N7

>  <MolWeight> (299)
319.36378

>  <Cat> (299)
S2622

>  <Name> (299)
PP121

>  <Synonyms> (299)
N/A

>  <Target> (299)
Bcr-Abl,DNA-PK,mTOR,PDGFR,Src,VEGFR

>  <Form> (299)
free base

>  <CAS> (299)
1092788-83-4

>  <URL> (299)
http://selleckchem.com/products/PP121.html

$$$$
Clomifene citrate.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (300)
843

>  <Formula> (300)
C32H36ClNO8

>  <MolWeight> (300)
598.08314

>  <Cat> (300)
S2561

>  <Name> (300)
Clomifene citrate

>  <Synonyms> (300)
NSC 35770, Clomiphene citrate

>  <Target> (300)
Estrogen/progestogen Receptor

>  <Form> (300)
Citrate

>  <CAS> (300)
50-41-9

>  <URL> (300)
http://selleckchem.com/products/Clomifene-citrate-Serophene.html

$$$$
BKM-120.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (301)
849

>  <Formula> (301)
C18H21F3N6O2

>  <MolWeight> (301)
410.3935496

>  <Cat> (301)
S2247

>  <Name> (301)
Buparlisib (BKM120)

>  <Synonyms> (301)
NVP-BKM120

>  <Target> (301)
Apoptosis related,PI3K

>  <Form> (301)
free base

>  <CAS> (301)
944396-07-0

>  <URL> (301)
http://selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (302)
850

>  <Formula> (302)
C19H12ClN3O2

>  <MolWeight> (302)
349.77048

>  <Cat> (302)
S2248

>  <Name> (302)
Silmitasertib (CX-4945)

>  <Synonyms> (302)
N/A

>  <Target> (302)
Apoptosis related,Autophagy,Casein Kinase

>  <Form> (302)
free base

>  <CAS> (302)
1009820-21-6

>  <URL> (302)
http://selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
GW3965 hydrochloride.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (303)
851

>  <Formula> (303)
C33H32Cl2F3NO3

>  <MolWeight> (303)
618.5132896

>  <Cat> (303)
S2630

>  <Name> (303)
GW3965 HCl

>  <Synonyms> (303)
N/A

>  <Target> (303)
Liver X Receptor

>  <Form> (303)
hydrochloride

>  <CAS> (303)
405911-17-3

>  <URL> (303)
http://selleckchem.com/products/gw3965.html

$$$$
TAK733.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (304)
854

>  <Formula> (304)
C17H15F2IN4O4

>  <MolWeight> (304)
504.2266764

>  <Cat> (304)
S2617

>  <Name> (304)
TAK-733

>  <Synonyms> (304)
N/A

>  <Target> (304)
MEK

>  <Form> (304)
free base

>  <CAS> (304)
1035555-63-5

>  <URL> (304)
http://selleckchem.com/products/tak-733.html

$$$$
CCT128930.cdx
csChFnd80/02122510012D

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Akt,Apoptosis related,Autophagy

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free base

>  <CAS> (305)
885499-61-6

>  <URL> (305)
http://selleckchem.com/products/cct128930.html

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N/A

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Akt,CDK,PKA

>  <Form> (306)
free base

>  <CAS> (306)
552325-73-2

>  <URL> (306)
http://selleckchem.com/products/a-674563.html

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N/A

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Chk

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free base

>  <CAS> (307)
405168-58-3

>  <URL> (307)
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741713-40-6

>  <URL> (309)
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908112-43-6

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>  <URL> (311)
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>  <Mol_ID> (312)
877

>  <Formula> (312)
C27H33N7O4

>  <MolWeight> (312)
519.59542

>  <Cat> (312)
S2661

>  <Name> (312)
WYE-125132 (WYE-132)

>  <Synonyms> (312)
N/A

>  <Target> (312)
mTOR

>  <Form> (312)
free base

>  <CAS> (312)
1144068-46-1

>  <URL> (312)
http://selleckchem.com/products/wye-125132.html

$$$$
BMS-754807.cdx
csChFnd80/02122510012D

 34 39  0  0  0  0  0  0  0  0999 V2000
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  4 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 12 17  1  0  0  0  0
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 23 21  1  0  0  0  0
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 25 27  1  0  0  0  0
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 28 29  2  0  0  0  0
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 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (313)
880

>  <Formula> (313)
C23H24FN9O

>  <MolWeight> (313)
461.4947632

>  <Cat> (313)
S1124

>  <Name> (313)
BMS-754807

>  <Synonyms> (313)
N/A

>  <Target> (313)
c-Met,IGF-1R,RON,Trk receptor

>  <Form> (313)
free base

>  <CAS> (313)
1001350-96-4

>  <URL> (313)
http://selleckchem.com/products/BMS-754807.html

$$$$
TWS119.cdx
csChFnd80/02122510012D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 14  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (314)
883

>  <Formula> (314)
C18H14N4O2

>  <MolWeight> (314)
318.32936

>  <Cat> (314)
S1590

>  <Name> (314)
TWS119

>  <Synonyms> (314)
N/A

>  <Target> (314)
Autophagy,GSK-3

>  <Form> (314)
free base

>  <CAS> (314)
601514-19-6

>  <URL> (314)
http://selleckchem.com/products/TWS119.html

$$$$
Ginkgolide A.cdx
csChFnd80/02122510012D

 31 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5544    4.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2229    4.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
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 10 15  1  0  0  0  0
 14 15  1  0  0  0  0
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  3 19  1  6  0  0  0
 10 20  1  6  0  0  0
 12 21  1  6  0  0  0
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 13 25  1  0  0  0  0
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 28 13  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  1  0  0  0
  7 30  1  0  0  0  0
 28 31  1  1  0  0  0
M  END
>  <Mol_ID> (315)
887

>  <Formula> (315)
C20H24O9

>  <MolWeight> (315)
408.39916

>  <Cat> (315)
S2026

>  <Name> (315)
Ginkgolide A

>  <Synonyms> (315)
BN52020

>  <Target> (315)
GABA Receptor

>  <Form> (315)
free base

>  <CAS> (315)
15291-75-5

>  <URL> (315)
http://selleckchem.com/products/ginkgolide-a.html

$$$$
LY2603618.cdx
csChFnd80/02122510012D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
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 26 20  1  0  0  0  0
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M  END
>  <Mol_ID> (316)
890

>  <Formula> (316)
C18H22BrN5O3

>  <MolWeight> (316)
436.30298

>  <Cat> (316)
S2626

>  <Name> (316)
Rabusertib (LY2603618)

>  <Synonyms> (316)
IC-83

>  <Target> (316)
Apoptosis related,Autophagy,Chk

>  <Form> (316)
free base

>  <CAS> (316)
911222-45-2

>  <URL> (316)
http://selleckchem.com/products/LY2603618-IC-83.html

$$$$
Prednisolone acetate.cdx
csChFnd80/02122510012D

 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
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M  END
>  <Mol_ID> (317)
891

>  <Formula> (317)
C23H30O6

>  <MolWeight> (317)
402.4807

>  <Cat> (317)
S2570

>  <Name> (317)
Prednisolone Acetate

>  <Synonyms> (317)
Omnipred,Prednisolone-21-acetate

>  <Target> (317)
Glucocorticoid Receptor

>  <Form> (317)
free base

>  <CAS> (317)
52-21-1

>  <URL> (317)
http://selleckchem.com/products/Prednisolone-acetate-Omnipred.html

$$$$
ICG001.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (318)
895

>  <Formula> (318)
C33H32N4O4

>  <MolWeight> (318)
548.63158

>  <Cat> (318)
S2662

>  <Name> (318)
Foscenvivint (ICG-001)

>  <Synonyms> (318)
N/A

>  <Target> (318)
Apoptosis related,Epigenetic Reader Domain,Wnt/beta-catenin

>  <Form> (318)
free base

>  <CAS> (318)
780757-88-2 (relative stereochemistry); 847591-62-2 (absolute stereochemistry)

>  <URL> (318)
http://selleckchem.com/products/icg-001.html

$$$$
PF3845.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (319)
896

>  <Formula> (319)
C24H23F3N4O2

>  <MolWeight> (319)
456.4602296

>  <Cat> (319)
S2666

>  <Name> (319)
PF-3845

>  <Synonyms> (319)
N/A

>  <Target> (319)
FAAH

>  <Form> (319)
free base

>  <CAS> (319)
1196109-52-0

>  <URL> (319)
http://selleckchem.com/products/pf-3845.html

$$$$
SNX5422.cdx
csChFnd80/02122510012D

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N/A

>  <Target> (324)
ALK,IGF-1R

>  <Form> (324)
free base

>  <CAS> (324)
1116235-97-2

>  <URL> (324)
http://selleckchem.com/products/gsk1838705a.html

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908

>  <Formula> (325)
C26H23F2N3O3

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S2711

>  <Name> (325)
Dibenzazepine (YO-01027)

>  <Synonyms> (325)
DBZ

>  <Target> (325)
Notch,Secretase

>  <Form> (325)
free base

>  <CAS> (325)
209984-56-5

>  <URL> (325)
http://selleckchem.com/products/yo-01027.html

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C30H33N7O

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GSK1070916

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N/A

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Aurora Kinase

>  <Form> (326)
free base

>  <CAS> (326)
942918-07-2

>  <URL> (326)
http://selleckchem.com/products/gsk1070916.html

$$$$
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911

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C26H26ClN3O2

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>  <Name> (327)
JTC-801

>  <Synonyms> (327)
N/A

>  <Target> (327)
Opioid Receptor

>  <Form> (327)
Hydrochloride

>  <CAS> (327)
244218-51-7

>  <URL> (327)
http://selleckchem.com/products/jtc-801.html

$$$$
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>  <Mol_ID> (328)
912

>  <Formula> (328)
C27H36N6O3S

>  <MolWeight> (328)
524.67814

>  <Cat> (328)
S2736

>  <Name> (328)
Fedratinib (TG101348)

>  <Synonyms> (328)
SAR302503

>  <Target> (328)
Apoptosis related,c-RET,FLT3,JAK

>  <Form> (328)
free base

>  <CAS> (328)
936091-26-8

>  <URL> (328)
http://selleckchem.com/products/Fedratinib-SAR302503-TG101348.html

$$$$
AZ3146.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (329)
913

>  <Formula> (329)
C24H32N6O3

>  <MolWeight> (329)
452.54928

>  <Cat> (329)
S2731

>  <Name> (329)
AZ 3146

>  <Synonyms> (329)
N/A

>  <Target> (329)
MPS1

>  <Form> (329)
free base

>  <CAS> (329)
1124329-14-1

>  <URL> (329)
http://selleckchem.com/products/az-3146.html

$$$$
CH2132799.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (330)
914

>  <Formula> (330)
C15H19N7O3S

>  <MolWeight> (330)
377.42146

>  <Cat> (330)
S2699

>  <Name> (330)
CH5132799

>  <Synonyms> (330)
MEN1611, PA799

>  <Target> (330)
PI3K

>  <Form> (330)
free base

>  <CAS> (330)
1007207-67-1

>  <URL> (330)
http://selleckchem.com/products/ch5132799.html

$$$$
GDC 0980.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (331)
915

>  <Formula> (331)
C23H30N8O3S

>  <MolWeight> (331)
498.6011

>  <Cat> (331)
S2696

>  <Name> (331)
Apitolisib (GDC-0980)

>  <Synonyms> (331)
RG7422, GNE 390

>  <Target> (331)
Apoptosis related,Autophagy,mTOR,PI3K

>  <Form> (331)
free base

>  <CAS> (331)
1032754-93-0

>  <URL> (331)
http://selleckchem.com/products/GDC-0980-RG7422.html

$$$$
PF299804.cdx
csChFnd80/02122510012D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6381    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    3.4989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2904    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2904    4.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5316    4.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7474    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9436    6.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7151    7.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166    6.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1399    7.0387    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1699    4.2404    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
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  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 17 16  2  0  0  0  0
 16 13  1  0  0  0  0
 17 18  1  0  0  0  0
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 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
 14 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13  6  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (332)
925

>  <Formula> (332)
C24H25ClFN5O2

>  <MolWeight> (332)
469.9390032

>  <Cat> (332)
S2727

>  <Name> (332)
Dacomitinib (PF-00299804)

>  <Synonyms> (332)
PF299804,PF299

>  <Target> (332)
Apoptosis related,EGFR,HER2

>  <Form> (332)
free base

>  <CAS> (332)
1110813-31-4

>  <URL> (332)
http://selleckchem.com/products/pf299804.html

$$$$
INK 128.cdx
csChFnd80/02122510012D

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    3.2539    0.0000    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
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
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 16 20  1  0  0  0  0
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M  END
>  <Mol_ID> (333)
927

>  <Formula> (333)
C15H15N7O

>  <MolWeight> (333)
309.3259

>  <Cat> (333)
S2811

>  <Name> (333)
Sapanisertib (MLN0128)

>  <Synonyms> (333)
INK 128,TAK-228

>  <Target> (333)
mTOR

>  <Form> (333)
free base

>  <CAS> (333)
1224844-38-5

>  <URL> (333)
http://selleckchem.com/products/ink128.html

$$$$
SCH727965.cdx
csChFnd80/02122510012D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  7  8  1  0  0  0  0
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M  END
>  <Mol_ID> (334)
929

>  <Formula> (334)
C21H28N6O2

>  <MolWeight> (334)
396.48602

>  <Cat> (334)
S2768

>  <Name> (334)
Dinaciclib (SCH727965)

>  <Synonyms> (334)
PS-095760

>  <Target> (334)
Caspase,CDK

>  <Form> (334)
free base

>  <CAS> (334)
779353-01-4

>  <URL> (334)
http://selleckchem.com/products/dinaciclib-sch727965.html

$$$$
MK-5108.cdx
csChFnd80/02122510012D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  8  2  0  0  0  0
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 18 19  1  0  0  0  0
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 17 23  1  6  0  0  0
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M  END
>  <Mol_ID> (335)
930

>  <Formula> (335)
C22H21ClFN3O3S

>  <MolWeight> (335)
461.9368432

>  <Cat> (335)
S2770

>  <Name> (335)
MK-5108 (VX-689)

>  <Synonyms> (335)
N/A

>  <Target> (335)
Aurora Kinase,Autophagy

>  <Form> (335)
free base

>  <CAS> (335)
1010085-13-8

>  <URL> (335)
http://selleckchem.com/products/mk-5108-vx-689.html

$$$$
CP868569.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (336)
931

>  <Formula> (336)
C26H29N5O2

>  <MolWeight> (336)
443.54076

>  <Cat> (336)
S2730

>  <Name> (336)
Crenolanib (CP-868596)

>  <Synonyms> (336)
ARO 002

>  <Target> (336)
FLT3,Mitophagy,PDGFR

>  <Form> (336)
free base

>  <CAS> (336)
670220-88-9

>  <URL> (336)
http://selleckchem.com/products/crenolanib-cp-868596.html

$$$$
AG-1478.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (337)
938

>  <Formula> (337)
C16H14ClN3O2

>  <MolWeight> (337)
315.75426

>  <Cat> (337)
S2728

>  <Name> (337)
AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (337)
NSC 693255

>  <Target> (337)
EGFR,HCV,PI4K

>  <Form> (337)
free base

>  <CAS> (337)
153436-53-4,175178-82-2

>  <URL> (337)
http://selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
PF-04691502.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (338)
939

>  <Formula> (338)
C22H27N5O4

>  <MolWeight> (338)
425.48088

>  <Cat> (338)
S2743

>  <Name> (338)
PF-04691502

>  <Synonyms> (338)
PF4691502

>  <Target> (338)
Akt,Apoptosis related,mTOR,PI3K

>  <Form> (338)
free base

>  <CAS> (338)
1013101-36-4

>  <URL> (338)
http://selleckchem.com/products/pf-04691502.html

$$$$
Fluticasone propionate.cdx
csChFnd80/02122510012D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (339)
944

>  <Formula> (339)
C25H31F3O5S

>  <MolWeight> (339)
500.5708496

>  <Cat> (339)
S1992

>  <Name> (339)
Fluticasone propionate

>  <Synonyms> (339)
CCI-187881

>  <Target> (339)
Glucocorticoid Receptor

>  <Form> (339)
free base

>  <CAS> (339)
80474-14-2

>  <URL> (339)
http://selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Clobetasol propionate.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (340)
969

>  <Formula> (340)
C25H32ClFO5

>  <MolWeight> (340)
466.9699832

>  <Cat> (340)
S2584

>  <Name> (340)
Clobetasol propionate

>  <Synonyms> (340)
CGP9555, CCl 4725

>  <Target> (340)
Glucocorticoid Receptor

>  <Form> (340)
free base

>  <CAS> (340)
25122-46-7

>  <URL> (340)
http://selleckchem.com/products/clobetasol-propionate.html

$$$$
10-DAB.cdx
csChFnd80/02122510012D

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   10.0138    8.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (341)
980

>  <Formula> (341)
C29H36O10

>  <MolWeight> (341)
544.59014

>  <Cat> (341)
S2409

>  <Name> (341)
10-Deacetylbaccatin-III

>  <Synonyms> (341)
10-DB III

>  <Target> (341)
Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (341)
free base

>  <CAS> (341)
32981-86-5

>  <URL> (341)
http://selleckchem.com/products/10-dab-10-deacetylbaccatin.html

$$$$
Cephalomannine.cdx
csChFnd80/02122510012D

 61 66  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.1906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (342)
981

>  <Formula> (342)
C45H53NO14

>  <MolWeight> (342)
831.90062

>  <Cat> (342)
S2408

>  <Name> (342)
Cephalomannine

>  <Synonyms> (342)
Baccatin III

>  <Target> (342)
Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (342)
free base

>  <CAS> (342)
71610-00-9

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

$$$$
Genipin.cdx
csChFnd80/02122510012D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    2.4249    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7564    2.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    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
    3.6289    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  1  0  0  0
  4 17  1  1  0  0  0
  6 18  1  1  0  0  0
M  END
>  <Mol_ID> (343)
982

>  <Formula> (343)
C11H14O5

>  <MolWeight> (343)
226.22586

>  <Cat> (343)
S2412

>  <Name> (343)
Genipin

>  <Synonyms> (343)
(+)-Genipin

>  <Target> (343)
Apoptosis related

>  <Form> (343)
free base

>  <CAS> (343)
6902-77-8

>  <URL> (343)
http://selleckchem.com/products/genipin.html

$$$$
Cyproterone acetate.cdx
csChFnd80/02122510012D

 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
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    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
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    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
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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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
  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> (344)
993

>  <Formula> (344)
C24H29ClO4

>  <MolWeight> (344)
416.93766

>  <Cat> (344)
S2042

>  <Name> (344)
Cyproterone Acetate

>  <Synonyms> (344)
N/A

>  <Target> (344)
Androgen Receptor

>  <Form> (344)
free base

>  <CAS> (344)
427-51-0

>  <URL> (344)
http://selleckchem.com/products/cyproterone-acetate.html

$$$$
Doxifluridine.cdx
csChFnd80/02122510012D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (345)
995

>  <Formula> (345)
C9H11FN2O5

>  <MolWeight> (345)
246.1924432

>  <Cat> (345)
S2045

>  <Name> (345)
Doxifluridine

>  <Synonyms> (345)
5'-DFUR, AMC 0101

>  <Target> (345)
Phosphorylase

>  <Form> (345)
free base

>  <CAS> (345)
3094-09-5

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

$$$$
Gimeracil.cdx
csChFnd80/02122510012D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 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
    2.4207    4.1951    0.0000 O   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
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (346)
996

>  <Formula> (346)
C5H4ClNO2

>  <MolWeight> (346)
145.54376

>  <Cat> (346)
S2055

>  <Name> (346)
Gimeracil

>  <Synonyms> (346)
N/A

>  <Target> (346)
Dehydrogenase

>  <Form> (346)
free base

>  <CAS> (346)
103766-25-2

>  <URL> (346)
http://selleckchem.com/products/gimeracil.html

$$$$
ML133 HCL.cdx
csChFnd80/02122510012D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (347)
999

>  <Formula> (347)
C19H20ClNO

>  <MolWeight> (347)
313.8212

>  <Cat> (347)
S2825

>  <Name> (347)
ML133 HCl

>  <Synonyms> (347)
N/A

>  <Target> (347)
Potassium Channel

>  <Form> (347)
Hydrochloride

>  <CAS> (347)
1222781-70-5

>  <URL> (347)
http://selleckchem.com/products/Ml-133-hcl.html

$$$$
CP 673451.cdx
csChFnd80/02122510012D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688    6.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0440    7.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    7.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    6.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4165    5.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7550    5.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  2  0  0  0  0
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M  END
>  <Mol_ID> (348)
1000

>  <Formula> (348)
C24H27N5O2

>  <MolWeight> (348)
417.50348

>  <Cat> (348)
S1536

>  <Name> (348)
CP-673451

>  <Synonyms> (348)
N/A

>  <Target> (348)
PDGFR

>  <Form> (348)
free base

>  <CAS> (348)
343787-29-1

>  <URL> (348)
http://selleckchem.com/products/CP-673451.html

$$$$
Dacarbazine.cdx
csChFnd80/02122510012D

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  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (349)
1005

>  <Formula> (349)
C6H10N6O

>  <MolWeight> (349)
182.1832

>  <Cat> (349)
S1221

>  <Name> (349)
Dacarbazine (NSC-45388)

>  <Synonyms> (349)
DTIC-Dome, Imidazole Carboxamide,NSC-45388

>  <Target> (349)
Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis

>  <Form> (349)
free base

>  <CAS> (349)
4342-03-4

>  <URL> (349)
http://selleckchem.com/products/Dacarbazine.html

$$$$
Tioxolone.cdx
csChFnd80/02122510012D

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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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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  9  5  1  0  0  0  0
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M  END
>  <Mol_ID> (350)
1011

>  <Formula> (350)
C7H4O3S

>  <MolWeight> (350)
168.16986

>  <Cat> (350)
S2603

>  <Name> (350)
Tioxolone

>  <Synonyms> (350)
Thioxolone

>  <Target> (350)
Carbonic Anhydrase

>  <Form> (350)
free base

>  <CAS> (350)
4991-65-5

>  <URL> (350)
http://selleckchem.com/products/tioxolone.html

$$$$
PHA.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (351)
1013

>  <Formula> (351)
C12H11N3O

>  <MolWeight> (351)
213.23524

>  <Cat> (351)
S2742

>  <Name> (351)
PHA-767491 HCl

>  <Synonyms> (351)
CAY10572, NMS 1116354

>  <Target> (351)
CDK

>  <Form> (351)
HCl

>  <CAS> (351)
942425-68-5

>  <URL> (351)
http://selleckchem.com/products/pha-767491.html

$$$$
TPCA-1.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (352)
1018

>  <Formula> (352)
C12H10FN3O2S

>  <MolWeight> (352)
279.2901032

>  <Cat> (352)
S2824

>  <Name> (352)
TPCA-1

>  <Synonyms> (352)
GW683965

>  <Target> (352)
Apoptosis related,I¦ÊB/IKK,NF-¦ÊB,STAT

>  <Form> (352)
free base

>  <CAS> (352)
507475-17-4

>  <URL> (352)
http://selleckchem.com/products/tpca-1.html

$$$$
AZD 6482.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (353)
1040

>  <Formula> (353)
C22H24N4O4

>  <MolWeight> (353)
408.45036

>  <Cat> (353)
S1462

>  <Name> (353)
AZD6482

>  <Synonyms> (353)
KIN-193

>  <Target> (353)
PI3K

>  <Form> (353)
free base

>  <CAS> (353)
1173900-33-8

>  <URL> (353)
http://selleckchem.com/products/azd6482.html

$$$$
Tideglusib.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (354)
1046

>  <Formula> (354)
C19H14N2O2S

>  <MolWeight> (354)
334.39166

>  <Cat> (354)
S2823

>  <Name> (354)
Tideglusib (NP031112)

>  <Synonyms> (354)
NP-12

>  <Target> (354)
COVID-19,GSK-3

>  <Form> (354)
free base

>  <CAS> (354)
865854-05-3

>  <URL> (354)
http://selleckchem.com/products/tideglusib.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/02122510012D

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>  <Mol_ID> (355)
1050

>  <Formula> (355)
C40H57N5O7

>  <MolWeight> (355)
719.90988

>  <Cat> (355)
S2853

>  <Name> (355)
Carfilzomib (PR-171)

>  <Synonyms> (355)
N/A

>  <Target> (355)
Apoptosis related,Autophagy,COVID-19,Proteasome

>  <Form> (355)
free base

>  <CAS> (355)
868540-17-4

>  <URL> (355)
http://selleckchem.com/products/carfilzomib-pr-171.html

$$$$
Semaxanib.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (356)
1055

>  <Formula> (356)
C15H14N2O

>  <MolWeight> (356)
238.28446

>  <Cat> (356)
S2845

>  <Name> (356)
Semaxanib (SU5416)

>  <Synonyms> (356)
semaxinib

>  <Target> (356)
VEGFR

>  <Form> (356)
free base

>  <CAS> (356)
204005-46-9

>  <URL> (356)
http://selleckchem.com/products/semaxanib-su5416.html

$$$$
SAR131675.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (357)
1056

>  <Formula> (357)
C18H22N4O4

>  <MolWeight> (357)
358.39168

>  <Cat> (357)
S2842

>  <Name> (357)
SAR131675

>  <Synonyms> (357)
N/A

>  <Target> (357)
VEGFR

>  <Form> (357)
free base

>  <CAS> (357)
1433953-83-3

>  <URL> (357)
http://selleckchem.com/products/sar131675.html

$$$$
AM251.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (358)
1059

>  <Formula> (358)
C22H21Cl2IN4O

>  <MolWeight> (358)
555.23881

>  <Cat> (358)
S2819

>  <Name> (358)
AM251

>  <Synonyms> (358)
N/A

>  <Target> (358)
Cannabinoid Receptor

>  <Form> (358)
free base

>  <CAS> (358)
183232-66-8

>  <URL> (358)
http://selleckchem.com/products/am251.html

$$$$
StemRegenin 1.cdx
csChFnd80/02122510012D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (359)
1060

>  <Formula> (359)
C24H23N5OS

>  <MolWeight> (359)
429.53732

>  <Cat> (359)
S2858

>  <Name> (359)
StemRegenin 1 (SR1)

>  <Synonyms> (359)
N/A

>  <Target> (359)
AhR

>  <Form> (359)
free base

>  <CAS> (359)
1227633-49-9

>  <URL> (359)
http://selleckchem.com/products/stemRegenin-1.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/02122510012D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8287    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (360)
1062

>  <Formula> (360)
C9H12ClN3O4

>  <MolWeight> (360)
261.66228

>  <Cat> (360)
S1973

>  <Name> (360)
Cyclocytidine HCl

>  <Synonyms> (360)
NSC 145668 HCl

>  <Target> (360)
DNA/RNA Synthesis

>  <Form> (360)
Hydrochloride

>  <CAS> (360)
10212-25-6

>  <URL> (360)
http://selleckchem.com/products/cyclocytidine-hcl.html

$$$$
E7050.cdx
csChFnd80/02122510012D

 46 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (361)
1066

>  <Formula> (361)
C33H37F2N7O4

>  <MolWeight> (361)
633.6881864

>  <Cat> (361)
S2859

>  <Name> (361)
Golvatinib (E7050)

>  <Synonyms> (361)
N/A

>  <Target> (361)
c-Met,VEGFR

>  <Form> (361)
free base

>  <CAS> (361)
928037-13-2

>  <URL> (361)
http://selleckchem.com/products/golvatinib-e7050.html

$$$$
WHI-P154.cdx
csChFnd80/02122510012D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.9000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (362)
1068

>  <Formula> (362)
C16H14BrN3O3

>  <MolWeight> (362)
376.20466

>  <Cat> (362)
S2867

>  <Name> (362)
WHI-P154

>  <Synonyms> (362)
N/A

>  <Target> (362)
EGFR,JAK

>  <Form> (362)
free base

>  <CAS> (362)
211555-04-3

>  <URL> (362)
http://selleckchem.com/products/whi-p154.html

$$$$
Forskolin.cdx
csChFnd80/02122510012D

 30 32  0  0  0  0  0  0  0  0999 V2000
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    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  6 15  1  6  0  0  0
  4 16  1  6  0  0  0
 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
  8 26  1  1  0  0  0
 12 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (363)
1072

>  <Formula> (363)
C22H34O7

>  <MolWeight> (363)
410.50116

>  <Cat> (363)
S2449

>  <Name> (363)
Colforsin

>  <Synonyms> (363)
Forskolin, HL 362, Coleonol

>  <Target> (363)
Autophagy,cAMP,FXR

>  <Form> (363)
free base

>  <CAS> (363)
66575-29-9

>  <URL> (363)
http://selleckchem.com/products/forskolin.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/02122510012D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    6.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    7.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324    9.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    7.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    1.4477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5180    5.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    6.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    7.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    5.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    3.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 16 30  1  1  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 33  1  6  0  0  0
 14 38  1  1  0  0  0
M  END
>  <Mol_ID> (364)
1078

>  <Formula> (364)
C28H37ClO7

>  <MolWeight> (364)
521.04218

>  <Cat> (364)
S3078

>  <Name> (364)
Beclomethasone dipropionate

>  <Synonyms> (364)
Beclometasone dipropionate,Beclovent,Beconase,Vancenase

>  <Target> (364)
Glucocorticoid Receptor

>  <Form> (364)
free base

>  <CAS> (364)
5534-09-8

>  <URL> (364)
http://selleckchem.com/products/beclomethasone-dipropionate.html

$$$$
Acesulfame potassium.cdx
csChFnd80/02122510012D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.5912    2.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    3.0562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    6.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    1.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    0.0000    0.0000 K   0  0  0  0  0  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
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (365)
1082

>  <Formula> (365)
C4H5KNO4S

>  <MolWeight> (365)
202.2501

>  <Cat> (365)
S2884

>  <Name> (365)
Acesulfame Potassium

>  <Synonyms> (365)
N/A

>  <Target> (365)
Others

>  <Form> (365)
Potassium Salt

>  <CAS> (365)
55589-62-3

>  <URL> (365)
http://selleckchem.com/products/acesulfame-potassium.html

$$$$
Gambogic acid.cdx
csChFnd80/02122510012D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
 42  1  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (366)
1085

>  <Formula> (366)
C38H44O8

>  <MolWeight> (366)
628.75116

>  <Cat> (366)
S2448

>  <Name> (366)
Gambogic Acid

>  <Synonyms> (366)
Guttatic Acid, Guttic Acid, Beta-Guttiferrin

>  <Target> (366)
Bcl-2,Caspase

>  <Form> (366)
free base

>  <CAS> (366)
2752-65-0

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

$$$$
VU 0364770.cdx
csChFnd80/02122510012D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 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
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (367)
1093

>  <Formula> (367)
C12H9ClN2O

>  <MolWeight> (367)
232.66566

>  <Cat> (367)
S2862

>  <Name> (367)
VU 0364770

>  <Synonyms> (367)
N/A

>  <Target> (367)
GluR

>  <Form> (367)
free base

>  <CAS> (367)
61350-00-3

>  <URL> (367)
http://selleckchem.com/products/vu-0364770.html

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (368)
1095

>  <Formula> (368)
C16H32Br2N2

>  <MolWeight> (368)
412.24668

>  <Cat> (368)
S2860

>  <Name> (368)
IEM 1754 2HBr

>  <Synonyms> (368)
N/A

>  <Target> (368)
GluR

>  <Form> (368)
DihydrobroMide

>  <CAS> (368)
162831-31-4

>  <URL> (368)
http://selleckchem.com/products/iem-1754-dihydrobromide.html

$$$$
IKK-16.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (369)
1097

>  <Formula> (369)
C28H29N5OS

>  <MolWeight> (369)
483.62776

>  <Cat> (369)
S2882

>  <Name> (369)
IKK-16 (IKK Inhibitor VII)

>  <Synonyms> (369)
N/A

>  <Target> (369)
I¦ÊB/IKK,LRRK2

>  <Form> (369)
free base

>  <CAS> (369)
873225-46-8

>  <URL> (369)
http://selleckchem.com/products/ikk-16.html

$$$$
Triptolide.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (370)
1100

>  <Formula> (370)
C20H24O6

>  <MolWeight> (370)
360.40096

>  <Cat> (370)
S3604

>  <Name> (370)
Triptolide (PG490)

>  <Synonyms> (370)
NSC 163062

>  <Target> (370)
ADC Cytotoxin,Apoptosis related,HSP (HSP90),MDM2/MDMX,NF-¦ÊB

>  <Form> (370)
free base

>  <CAS> (370)
38748-32-2

>  <URL> (370)
http://selleckchem.com/products/triptolide.html

$$$$
VU 0361737.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (371)
1104

>  <Formula> (371)
C13H11ClN2O2

>  <MolWeight> (371)
262.69164

>  <Cat> (371)
S2892

>  <Name> (371)
VU 0361737

>  <Synonyms> (371)
N/A

>  <Target> (371)
GluR

>  <Form> (371)
free base

>  <CAS> (371)
1161205-04-4

>  <URL> (371)
http://selleckchem.com/products/vu-0361737.html

$$$$
GW 441756.cdx
csChFnd80/02122510012D

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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 11  1  4  0  0  0
 11 12  2  0  0  0  0
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M  END
>  <Mol_ID> (372)
1105

>  <Formula> (372)
C17H13N3O

>  <MolWeight> (372)
275.30462

>  <Cat> (372)
S2891

>  <Name> (372)
GW441756

>  <Synonyms> (372)
N/A

>  <Target> (372)
Apoptosis related,Caspase,Trk receptor

>  <Form> (372)
free base

>  <CAS> (372)
504433-23-2

>  <URL> (372)
http://selleckchem.com/products/gw-441756.html

$$$$
BI-D1870.cdx
csChFnd80/02122510012D

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   12.1033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (373)
1106

>  <Formula> (373)
C19H23F2N5O2

>  <MolWeight> (373)
391.4150264

>  <Cat> (373)
S2843

>  <Name> (373)
BI-D1870

>  <Synonyms> (373)
N/A

>  <Target> (373)
Autophagy,ROS,S6 Kinase

>  <Form> (373)
free base

>  <CAS> (373)
501437-28-1

>  <URL> (373)
http://selleckchem.com/products/bi-d1870.html

$$$$
ZM306416.cdx
csChFnd80/02122510012D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8450    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  2  0  0  0  0
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M  END
>  <Mol_ID> (374)
1111

>  <Formula> (374)
C16H13ClFN3O2

>  <MolWeight> (374)
333.7447232

>  <Cat> (374)
S2897

>  <Name> (374)
ZM 306416

>  <Synonyms> (374)
CB 676475

>  <Target> (374)
VEGFR

>  <Form> (374)
free base

>  <CAS> (374)
690206-97-4

>  <URL> (374)
http://selleckchem.com/products/zm-306416.html

$$$$
CCG 50014.cdx
csChFnd80/02122510012D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (375)
1112

>  <Formula> (375)
C16H13FN2O2S

>  <MolWeight> (375)
316.3500232

>  <Cat> (375)
S2901

>  <Name> (375)
CCG 50014

>  <Synonyms> (375)
N/A

>  <Target> (375)
RGS

>  <Form> (375)
free base

>  <CAS> (375)
883050-24-6

>  <URL> (375)
http://selleckchem.com/products/ccg-50014.html

$$$$
Naltrexone hydrochloride.cdx
csChFnd80/02122510012D

 26 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (376)
1128

>  <Formula> (376)
C20H24ClNO4

>  <MolWeight> (376)
377.86186

>  <Cat> (376)
S2103

>  <Name> (376)
Naltrexone HCl

>  <Synonyms> (376)
PTI-901

>  <Target> (376)
Opioid Receptor

>  <Form> (376)
Hydrochloride

>  <CAS> (376)
16676-29-2

>  <URL> (376)
http://selleckchem.com/products/naltrexone-hcl.html

$$$$
PF477736.cdx
csChFnd80/02122510012D

 31 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (377)
1129

>  <Formula> (377)
C22H25N7O2

>  <MolWeight> (377)
419.4796

>  <Cat> (377)
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>  <Name> (377)
PF-477736

>  <Synonyms> (377)
PF-736, PF-00477736

>  <Target> (377)
Chk

>  <Form> (377)
free base

>  <CAS> (377)
952021-60-2

>  <URL> (377)
http://selleckchem.com/products/pf-477736.html

$$$$
PF 573228.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (378)
1136

>  <Formula> (378)
C22H20F3N5O3S

>  <MolWeight> (378)
491.4861096

>  <Cat> (378)
S2013

>  <Name> (378)
PF-573228

>  <Synonyms> (378)
N/A

>  <Target> (378)
Apoptosis related,FAK

>  <Form> (378)
free base

>  <CAS> (378)
869288-64-2

>  <URL> (378)
http://selleckchem.com/products/pf-573228.html

$$$$
icotinib.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (379)
1141

>  <Formula> (379)
C22H21N3O4

>  <MolWeight> (379)
391.41984

>  <Cat> (379)
S2922

>  <Name> (379)
Icotinib (BPI-2009H)

>  <Synonyms> (379)
BPI-2009H

>  <Target> (379)
EGFR

>  <Form> (379)
free base

>  <CAS> (379)
610798-31-7

>  <URL> (379)
http://selleckchem.com/products/icotinib.html

$$$$
TAK 715.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (380)
1142

>  <Formula> (380)
C24H21N3OS

>  <MolWeight> (380)
399.50804

>  <Cat> (380)
S2928

>  <Name> (380)
TAK-715

>  <Synonyms> (380)
N/A

>  <Target> (380)
p38 MAPK

>  <Form> (380)
free base

>  <CAS> (380)
303162-79-0

>  <URL> (380)
http://selleckchem.com/products/tak-715.html

$$$$
Felbamate.cdx
csChFnd80/02122510012D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (381)
1145

>  <Formula> (381)
C11H14N2O4

>  <MolWeight> (381)
238.23986

>  <Cat> (381)
S1330

>  <Name> (381)
Felbamate

>  <Synonyms> (381)
Felbatol, ADD-03055,W-554

>  <Target> (381)
NMDAR

>  <Form> (381)
free base

>  <CAS> (381)
25451-15-4

>  <URL> (381)
http://selleckchem.com/products/Felbamate.html

$$$$
Oxcarbazepine.cdx
csChFnd80/02122510012D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.2370    2.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    5.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8942    3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    5.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    1.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (382)
1147

>  <Formula> (382)
C15H12N2O2

>  <MolWeight> (382)
252.26798

>  <Cat> (382)
S1391

>  <Name> (382)
Oxcarbazepine

>  <Synonyms> (382)
GP47680

>  <Target> (382)
Sodium Channel

>  <Form> (382)
free base

>  <CAS> (382)
28721-07-5

>  <URL> (382)
http://selleckchem.com/products/Oxcarbazepine.html

$$$$
Linezolid.cdx
csChFnd80/02122510012D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9404    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 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
 27 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (383)
1155

>  <Formula> (383)
C23H23N7O5

>  <MolWeight> (383)
477.47262

>  <Cat> (383)
S1497

>  <Name> (383)
Pralatrexate (NSC 754230)

>  <Synonyms> (383)
NSC 754230

>  <Target> (383)
Apoptosis related,DHFR

>  <Form> (383)
free base

>  <CAS> (383)
146464-95-1

>  <URL> (383)
http://selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/02122510012D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   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
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  2  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
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
  5 13  1  1  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 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 17  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  1  0  0  0
 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (384)
1171

>  <Formula> (384)
C24H36O5

>  <MolWeight> (384)
404.53964

>  <Cat> (384)
S2061

>  <Name> (384)
Lovastatin (MK-803)

>  <Synonyms> (384)
Mevinolin,Mevacor

>  <Target> (384)
Autophagy,HMG-CoA Reductase

>  <Form> (384)
free base

>  <CAS> (384)
75330-75-5

>  <URL> (384)
http://selleckchem.com/products/lovastatin-mevacor.html

$$$$
Lafutidine.cdx
csChFnd80/02122510012D

 30 32  0  0  0  0  0  0  0  0999 V2000
   13.0940    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    8.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8858    1.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    4.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    4.4761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    4.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    2.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.7761    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.2157    4.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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  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
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
>  <Mol_ID> (385)
1174

>  <Formula> (385)
C22H29N3O4S

>  <MolWeight> (385)
431.54836

>  <Cat> (385)
S2065

>  <Name> (385)
Lafutidine

>  <Synonyms> (385)
FRG-8813

>  <Target> (385)
Histamine Receptor

>  <Form> (385)
free base

>  <CAS> (385)
118288-08-7

>  <URL> (385)
http://selleckchem.com/products/lafutidine.html

$$$$
Famotidine.cdx
csChFnd80/02122510012D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.4379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2247    1.0486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9272    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    3.3093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3195    2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1424    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5347    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5730    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  2  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (386)
1180

>  <Formula> (386)
C8H15N7O2S3

>  <MolWeight> (386)
337.4454

>  <Cat> (386)
S2078

>  <Name> (386)
Famotidine

>  <Synonyms> (386)
MK208

>  <Target> (386)
Histamine Receptor

>  <Form> (386)
free base

>  <CAS> (386)
76824-35-6

>  <URL> (386)
http://selleckchem.com/products/famotidine-pepcid.html

$$$$
Bexarotene.cdx
csChFnd80/02122510012D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
  5 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (387)
1187

>  <Formula> (387)
C24H28O2

>  <MolWeight> (387)
348.47792

>  <Cat> (387)
S2098

>  <Name> (387)
Bexarotene (LGD1069)

>  <Synonyms> (387)
Targretin

>  <Target> (387)
Retinoid Receptor

>  <Form> (387)
free base

>  <CAS> (387)
153559-49-0

>  <URL> (387)
http://selleckchem.com/products/bexarotene.html

$$$$

csChFnd80/02122510012D

 60 59  0  0  0  0  0  0  0  0999 V2000
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   18.3936    7.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6061    7.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2434    9.8458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   26.8807    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2434   11.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 59 60  1  0  0  0  0
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 49 51  1  0  0  0  0
 43 46  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (388)
1194

>  <Formula> (388)
C44H76N4O10S2

>  <MolWeight> (388)
885.22504

>  <Cat> (388)
S2118

>  <Name> (388)
Ibutilide Fumarate

>  <Synonyms> (388)
U-70226E,Corvert Fumarate

>  <Target> (388)
Sodium Channel

>  <Form> (388)
Fumarate

>  <CAS> (388)
122647-32-9

>  <URL> (388)
http://selleckchem.com/products/ibutilide-fumarate.html

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/02122510012D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (389)
1198

>  <Formula> (389)
C24H30F2O6

>  <MolWeight> (389)
452.4882064

>  <Cat> (389)
S2470

>  <Name> (389)
Fluocinolone Acetonide

>  <Synonyms> (389)
Flucort-N

>  <Target> (389)
Glucocorticoid Receptor

>  <Form> (389)
free base

>  <CAS> (389)
67-73-2

>  <URL> (389)
http://selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
Pazopanib.cdx
csChFnd80/02122510012D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    5.9792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  5 12  1  0  0  0  0
M  END
>  <Mol_ID> (390)
1209

>  <Formula> (390)
C21H23N7O2S

>  <MolWeight> (390)
437.51802

>  <Cat> (390)
S3012

>  <Name> (390)
Pazopanib

>  <Synonyms> (390)
GW786034

>  <Target> (390)
Autophagy,Cathepsin B,c-Kit,CSF-1R,Cysteine Protease,FGFR,PDGFR,VEGFR

>  <Form> (390)
Free Base

>  <CAS> (390)
444731-52-6

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

$$$$
aspirin.cdx
csChFnd80/02122510012D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (391)
1211

>  <Formula> (391)
C9H8O4

>  <MolWeight> (391)
180.15742

>  <Cat> (391)
S3017

>  <Name> (391)
Aspirin (NSC 27223)

>  <Synonyms> (391)
Acetylsalicylic acid, ASA

>  <Target> (391)
Autophagy,COX,Mitophagy

>  <Form> (391)
free base

>  <CAS> (391)
50-78-2

>  <URL> (391)
http://selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/02122510012D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    6.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (392)
1215

>  <Formula> (392)
C16H27ClN2O3

>  <MolWeight> (392)
330.85018

>  <Cat> (392)
S1828

>  <Name> (392)
Proparacaine HCl

>  <Synonyms> (392)
Proxymetacaine Hydrochloride

>  <Target> (392)
Sodium Channel

>  <Form> (392)
Hydrochloride

>  <CAS> (392)
5875-06-9

>  <URL> (392)
http://selleckchem.com/products/proparacaine-hcl.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/02122510012D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 11  4  1  0  0  0  0
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 28  1  1  0  0  0  0
M  END
>  <Mol_ID> (393)
1216

>  <Formula> (393)
C18H14N4O5S

>  <MolWeight> (393)
398.39256

>  <Cat> (393)
S1576

>  <Name> (393)
Sulfasalazine (NSC 667219)

>  <Synonyms> (393)
Azulfidine, Salazopyrin, Sulphasalazine, NSC 667219

>  <Target> (393)
Apoptosis related,Autophagy,COX,Ferroptosis,Immunology & Inflammation related,NF-¦ÊB,TGF-beta/Smad

>  <Form> (393)
free base

>  <CAS> (393)
599-79-1

>  <URL> (393)
http://selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
LY 2484595.cdx
csChFnd80/02122510012D

 48 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (394)
1217

>  <Formula> (394)
C31H36F6N6O2

>  <MolWeight> (394)
638.6469592

>  <Cat> (394)
S2925

>  <Name> (394)
Evacetrapib (LY2484595)

>  <Synonyms> (394)
N/A

>  <Target> (394)
CETP

>  <Form> (394)
free base

>  <CAS> (394)
1186486-62-3

>  <URL> (394)
http://selleckchem.com/products/evacetrapib-ly2484595.html

$$$$
ZAGAM (sparfloxacin).cdx
csChFnd80/02122510012D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (395)
1226

>  <Formula> (395)
C19H22F2N4O3

>  <MolWeight> (395)
392.3997864

>  <Cat> (395)
S1884

>  <Name> (395)
Sparfloxacin

>  <Synonyms> (395)
AT-4140, CI-978, PD 131501,Zagam

>  <Target> (395)
Antibiotics,Bacterial

>  <Form> (395)
free base

>  <CAS> (395)
110871-86-8

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

$$$$
OSI-906.cdx
csChFnd80/02122510012D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (396)
1230

>  <Formula> (396)
C26H23N5O

>  <MolWeight> (396)
421.49372

>  <Cat> (396)
S1091

>  <Name> (396)
Linsitinib (OSI-906)

>  <Synonyms> (396)
N/A

>  <Target> (396)
IGF-1R

>  <Form> (396)
free base

>  <CAS> (396)
867160-71-2

>  <URL> (396)
http://selleckchem.com/products/OSI-906.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (397)
1232

>  <Formula> (397)
C40H53N7O5S2

>  <MolWeight> (397)
776.02272

>  <Cat> (397)
S2900

>  <Name> (397)
Cobicistat (GS-9350)

>  <Synonyms> (397)
N/A

>  <Target> (397)
P450 (e.g. CYP17)

>  <Form> (397)
free base

>  <CAS> (397)
1004316-88-4

>  <URL> (397)
http://selleckchem.com/products/cobicistat-gs-9350.html

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (398)
1234

>  <Formula> (398)
C32H30FN3O10

>  <MolWeight> (398)
635.5931032

>  <Cat> (398)
S4001

>  <Name> (398)
Cabozantinib malate

>  <Synonyms> (398)
XL184

>  <Target> (398)
Apoptosis related,Axl,c-Kit,c-Met,c-RET,FLT3,VEGFR

>  <Form> (398)
Malate

>  <CAS> (398)
1140909-48-3

>  <URL> (398)
http://selleckchem.com/products/cabozantinib-malate.html

$$$$
PF-04981517.cdx
csChFnd80/02122510012D

 34 39  0  0  0  0  0  0  0  0999 V2000
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    5.5967    3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2842    3.2599    0.0000 N   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  3  1  0  0  0  0
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 11  1  1  0  0  0  0
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 13  5  2  0  0  0  0
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M  END
>  <Mol_ID> (399)
1236

>  <Formula> (399)
C26H32N8

>  <MolWeight> (399)
456.58588

>  <Cat> (399)
S2921

>  <Name> (399)
PF-4981517

>  <Synonyms> (399)
CYP3cide, PF-04981517

>  <Target> (399)
P450 (e.g. CYP17)

>  <Form> (399)
free base

>  <CAS> (399)
1390637-82-7

>  <URL> (399)
http://selleckchem.com/products/pf-4981517.html

$$$$
PF-04171426.cdx
csChFnd80/02122510012D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
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 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
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  7  8  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (400)
1237

>  <Formula> (400)
C15H24N4O4

>  <MolWeight> (400)
324.37546

>  <Cat> (400)
S2224

>  <Name> (400)
UK 383367

>  <Synonyms> (400)
N/A

>  <Target> (400)
Procollagen C Proteinase

>  <Form> (400)
free base

>  <CAS> (400)
348622-88-8

>  <URL> (400)
http://selleckchem.com/products/UK-383367.html

$$$$
PF-06405761.cdx
csChFnd80/02122510012D

 24 26  0  0  0  0  0  0  0  0999 V2000
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545380-34-5

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    7.5414    2.0646    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
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 10 15  1  0  0  0  0
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 11 15  2  0  0  0  0
 12 18  1  0  0  0  0
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 17 27  1  6  0  0  0
 17 28  1  1  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (405)
1257

>  <Formula> (405)
C22H20N2O5

>  <MolWeight> (405)
392.4046

>  <Cat> (405)
S4908

>  <Name> (405)
SN-38

>  <Synonyms> (405)
NK012

>  <Target> (405)
ADC Cytotoxin,Autophagy,Topoisomerase

>  <Form> (405)
free base

>  <CAS> (405)
86639-52-3

>  <URL> (405)
http://selleckchem.com/products/sn-38.html

$$$$
JZL184.cdx
csChFnd80/02122510012D

 38 43  0  0  0  0  0  0  0  0999 V2000
    7.2762    6.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    5.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4911    4.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    3.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    4.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    7.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    8.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    8.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    0.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8490    1.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6381    8.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    7.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8501    6.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7589    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 21 25  1  0  0  0  0
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 28 29  1  0  0  0  0
 25 29  2  0  0  0  0
 24 26  2  0  0  0  0
 10 27  1  0  0  0  0
  4 10  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 30 35  2  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 33 36  1  0  0  0  0
  9 30  1  0  0  0  0
M  END
>  <Mol_ID> (406)
1258

>  <Formula> (406)
C27H24N2O9

>  <MolWeight> (406)
520.48746

>  <Cat> (406)
S4904

>  <Name> (406)
JZL184

>  <Synonyms> (406)
N/A

>  <Target> (406)
Lipase

>  <Form> (406)
free base

>  <CAS> (406)
1101854-58-3

>  <URL> (406)
http://selleckchem.com/products/jzl184.html

$$$$
Nafcillin sodium monohydrate.cdx
csChFnd80/02122510012D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    3.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9284    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    5.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2620    3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8901    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4445    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6570    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3813    5.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0711    4.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4237    9.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8563   10.3814    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 12  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  1  0  0  0
 19 27  1  1  0  0  0
 18 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (407)
1265

>  <Formula> (407)
C21H23N2NaO6S

>  <MolWeight> (407)
454.47189

>  <Cat> (407)
S4042

>  <Name> (407)
Nafcillin Sodium

>  <Synonyms> (407)
CL 8491

>  <Target> (407)
¦Â-lactamase

>  <Form> (407)
sodium Salt

>  <CAS> (407)
7177-50-6

>  <URL> (407)
http://selleckchem.com/products/nafcillin-sodium.html

$$$$
norethindrone.cdx
csChFnd80/02122510012D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2768    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2768    4.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6110    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6110    4.6321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    5.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0626    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4326    3.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4186    6.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212    5.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8526    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    7.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  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  6  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  3  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
 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
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (408)
1266

>  <Formula> (408)
C20H26O2

>  <MolWeight> (408)
298.41924

>  <Cat> (408)
S4040

>  <Name> (408)
Norethindrone

>  <Synonyms> (408)
Norethisterone

>  <Target> (408)
Others,0

>  <Form> (408)
free base

>  <CAS> (408)
68-22-4

>  <URL> (408)
http://selleckchem.com/products/norethindrone-norethisterone.html

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/02122510012D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.3913    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8162    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (409)
1271

>  <Formula> (409)
C21H27NO4S

>  <MolWeight> (409)
389.50838

>  <Cat> (409)
S4034

>  <Name> (409)
Diphemanil Methylsulfate

>  <Synonyms> (409)
N/A

>  <Target> (409)
AChR

>  <Form> (409)
Methylsulfate

>  <CAS> (409)
62-97-5

>  <URL> (409)
http://selleckchem.com/products/diphemanil-methylsulfate.html

$$$$
Estradiol benzoate.cdx
csChFnd80/02122510012D

 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
    9.6893    4.8934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   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
    9.6904    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
 24 25  1  0  0  0  0
 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> (410)
1276

>  <Formula> (410)
C25H28O3

>  <MolWeight> (410)
376.48802

>  <Cat> (410)
S4110

>  <Name> (410)
Estradiol Benzoate

>  <Synonyms> (410)
¦Â-Estradiol 3-benzoate

>  <Target> (410)
Estrogen/progestogen Receptor

>  <Form> (410)
free base

>  <CAS> (410)
50-50-0

>  <URL> (410)
http://selleckchem.com/products/estradiol-benzoate.html

$$$$
Bisacodyl.cdx
csChFnd80/02122510012D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2830    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
    3.6289    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  0  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
   10.8909    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 C   0  0  0  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
    1.2082    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    6.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    6.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  8 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  8  1  0  0  0  0
M  END
>  <Mol_ID> (411)
1279

>  <Formula> (411)
C22H19NO4

>  <MolWeight> (411)
361.39056

>  <Cat> (411)
S4047

>  <Name> (411)
Bisacodyl

>  <Synonyms> (411)
N/A

>  <Target> (411)
Others

>  <Form> (411)
free base

>  <CAS> (411)
603-50-9

>  <URL> (411)
http://selleckchem.com/products/bisacodyl.html

$$$$
Estradiol cypionate.cdx
csChFnd80/02122510012D

 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> (412)
1282

>  <Formula> (412)
C26H36O3

>  <MolWeight> (412)
396.56224

>  <Cat> (412)
S4046

>  <Name> (412)
Estradiol Cypionate

>  <Synonyms> (412)
N/A

>  <Target> (412)
Estrogen/progestogen Receptor

>  <Form> (412)
free base

>  <CAS> (412)
313-06-4

>  <URL> (412)
http://selleckchem.com/products/estradiol-cypionate.html

$$$$
Mefenamic acid.cdx
csChFnd80/02122510012D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (413)
1285

>  <Formula> (413)
C15H15NO2

>  <MolWeight> (413)
241.2851

>  <Cat> (413)
S4078

>  <Name> (413)
Mefenamic Acid

>  <Synonyms> (413)
CI 473, CN-35355

>  <Target> (413)
COX

>  <Form> (413)
free base

>  <CAS> (413)
61-68-7

>  <URL> (413)
http://selleckchem.com/products/mefenamic-acid.html

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/02122510012D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (414)
1294

>  <Formula> (414)
C12H11N7

>  <MolWeight> (414)
253.26264

>  <Cat> (414)
S4080

>  <Name> (414)
Triamterene

>  <Synonyms> (414)
SKF8542

>  <Target> (414)
Sodium Channel

>  <Form> (414)
free base

>  <CAS> (414)
396-01-0

>  <URL> (414)
http://selleckchem.com/products/triamterene.html

$$$$
Sulconazle Nitrate.cdx
csChFnd80/02122510012D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.2085    9.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    9.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    8.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    7.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5297    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 16 17  1  0  0  0  0
 21 24  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (415)
1305

>  <Formula> (415)
C18H16Cl3N3O3S

>  <MolWeight> (415)
460.76194

>  <Cat> (415)
S4120

>  <Name> (415)
Sulconazole Nitrate

>  <Synonyms> (415)
Exelderm,RS 44872

>  <Target> (415)
Fungal

>  <Form> (415)
Nitrate

>  <CAS> (415)
61318-91-0

>  <URL> (415)
http://selleckchem.com/products/sulconazole-nitrate.html

$$$$
Azithromycin dihydrate.cdx
csChFnd80/02122510012D

 54 54  0  0  0  0  0  0  0  0999 V2000
   13.1061    7.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1693    6.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904    6.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4904    6.3813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2114    6.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6924   11.9273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3924   10.7149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5387    9.3226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5598   12.7502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.9911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8301    9.3012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9883   10.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883   11.9273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8210   12.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904   13.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292   14.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7328   12.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2543   11.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1814    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   10.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695    8.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479   12.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382   10.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9311    9.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9922    5.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7540   10.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1120    4.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    5.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904   14.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1019    3.6111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7396    2.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7295    1.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0818    1.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4442    2.9835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4542    3.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7965    3.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3212    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718    0.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5827    0.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    1.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    7.2911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    7.9911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    9.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.0911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    9.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9765   10.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0497    8.1181    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 12 11  1  0  0  0  0
  9 16  1  6  0  0  0
  6 17  1  1  0  0  0
  7 18  1  6  0  0  0
  3 19  1  6  0  0  0
 11 20  1  6  0  0  0
 11 21  1  1  0  0  0
 13 22  1  1  0  0  0
  7 23  1  1  0  0  0
  8 24  1  1  0  0  0
  2 25  2  0  0  0  0
 24 26  1  0  0  0  0
  4 27  1  1  0  0  0
  5 28  1  0  0  0  0
 15 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 30  1  0  0  0  0
 30 27  1  6  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 33 38  1  6  0  0  0
 32 39  1  6  0  0  0
 39 40  1  0  0  0  0
 10 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 42  1  0  0  0  0
 42 41  1  1  0  0  0
 46 48  1  1  0  0  0
 44 49  1  1  0  0  0
 43 50  1  6  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Mol_ID> (416)
1311

>  <Formula> (416)
C38H76N2O14

>  <MolWeight> (416)
785.01504

>  <Cat> (416)
S4147

>  <Name> (416)
Azithromycin Dihydrate

>  <Synonyms> (416)
CP-62993 dihydrate

>  <Target> (416)
Anti-infection

>  <Form> (416)
free base

>  <CAS> (416)
117772-70-0

>  <URL> (416)
http://selleckchem.com/products/azithromycin-dihydrate.html

$$$$
Amfenac Sodium£¨monohydrate£©.cdx
csChFnd80/02122510012D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    4.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0755    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    7.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    5.6051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7434    5.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    5.5989    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (417)
1315

>  <Formula> (417)
C15H14NNaO4

>  <MolWeight> (417)
295.26573

>  <Cat> (417)
S4149

>  <Name> (417)
Amfenac Sodium Monohydrate

>  <Synonyms> (417)
N/A

>  <Target> (417)
COX

>  <Form> (417)
free base

>  <CAS> (417)
61618-27-7

>  <URL> (417)
http://selleckchem.com/products/amfenac-sodium-monohydrate.html

$$$$
Benzydamine hydrochloride.cdx
csChFnd80/02122510012D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    7.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3542   11.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   10.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    1.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1437    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    5.2864    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (418)
1316

>  <Formula> (418)
C19H24ClN3O

>  <MolWeight> (418)
345.86636

>  <Cat> (418)
S4165

>  <Name> (418)
Benzydamine HCl

>  <Synonyms> (418)
AF864

>  <Target> (418)
Immunology & Inflammation related

>  <Form> (418)
Hydrochloride

>  <CAS> (418)
132-69-4

>  <URL> (418)
http://selleckchem.com/products/benzydamine-hcl.html

$$$$
Cetylpyridinium chloride.cdx
csChFnd80/02122510012D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.4179    2.1744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2349    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    2.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8974    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6848    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    4.1464    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (419)
1319

>  <Formula> (419)
C21H38ClN

>  <MolWeight> (419)
339.98612

>  <Cat> (419)
S4172

>  <Name> (419)
Cetylpyridinium Chloride

>  <Synonyms> (419)
CPC

>  <Target> (419)
Anti-infection

>  <Form> (419)
Chloride

>  <CAS> (419)
123-03-5

>  <URL> (419)
http://selleckchem.com/products/cetylpyridinium-chloride.html

$$$$
Chlorpropamide.cdx
csChFnd80/02122510012D

 17 17  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 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582    1.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    0.3824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0582    0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (420)
1320

>  <Formula> (420)
C10H13ClN2O3S

>  <MolWeight> (420)
276.73982

>  <Cat> (420)
S4166

>  <Name> (420)
Chlorpropamide

>  <Synonyms> (420)
N/A

>  <Target> (420)
ATPase

>  <Form> (420)
free base

>  <CAS> (420)
94-20-2

>  <URL> (420)
http://selleckchem.com/products/chlorpropamide.html

$$$$
Chlorquinaldol.cdx
csChFnd80/02122510012D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (421)
1321

>  <Formula> (421)
C10H7Cl2NO

>  <MolWeight> (421)
228.07468

>  <Cat> (421)
S4192

>  <Name> (421)
Chlorquinaldol

>  <Synonyms> (421)
Chloquinan

>  <Target> (421)
Anti-infection

>  <Form> (421)
free base

>  <CAS> (421)
72-80-0

>  <URL> (421)
http://selleckchem.com/products/chlorquinaldol.html

$$$$
Clofazimine.cdx
csChFnd80/02122510012D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6445    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.0181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (422)
1326

>  <Formula> (422)
C27H22Cl2N4

>  <MolWeight> (422)
473.39638

>  <Cat> (422)
S4107

>  <Name> (422)
Clofazimine

>  <Synonyms> (422)
NSC-141046

>  <Target> (422)
Antineoplastic and Immunosuppressive Antibiotics,Dyes,Phospholipase (e.g. PLA)

>  <Form> (422)
free base

>  <CAS> (422)
2030-63-9

>  <URL> (422)
http://selleckchem.com/products/clofazimine.html

$$$$
Cyromazine.cdx
csChFnd80/02122510012D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.3958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
>  <Mol_ID> (423)
1332

>  <Formula> (423)
C6H10N6

>  <MolWeight> (423)
166.1838

>  <Cat> (423)
S4167

>  <Name> (423)
Cyromazine

>  <Synonyms> (423)
Cyromazin,CGA-72662

>  <Target> (423)
Parasite

>  <Form> (423)
free base

>  <CAS> (423)
66215-27-8

>  <URL> (423)
http://selleckchem.com/products/cyromazine.html

$$$$
penfluridol.cdx
csChFnd80/02122510012D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2106    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    8.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    9.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4138    7.2747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2747    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   10.9563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    8.9649    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   10.4273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6465    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0352    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7480    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7480    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6465    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2387    4.8794    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7955    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 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
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (424)
1341

>  <Formula> (424)
C28H27ClF5NO

>  <MolWeight> (424)
523.965096

>  <Cat> (424)
S4151

>  <Name> (424)
Penfluridol

>  <Synonyms> (424)
TLP-607,R-16341

>  <Target> (424)
Dopamine Receptor

>  <Form> (424)
free base

>  <CAS> (424)
26864-56-2

>  <URL> (424)
http://selleckchem.com/products/penfluridol.html

$$$$
triclabendazole.cdx
csChFnd80/02122510012D

 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
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0239    2.7951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7215    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    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
  2  9  1  0  0  0  0
  3 10  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  2  0  0  0  0
 15  8  1  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 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (425)
1346

>  <Formula> (425)
C14H9Cl3N2OS

>  <MolWeight> (425)
359.65806

>  <Cat> (425)
S4114

>  <Name> (425)
Triclabendazole

>  <Synonyms> (425)
CGA-89317,tcbz

>  <Target> (425)
Microtubule Associated

>  <Form> (425)
free base

>  <CAS> (425)
68786-66-3

>  <URL> (425)
http://selleckchem.com/products/triclabendazole.html

$$$$
Primaquine diphosphate.cdx
csChFnd80/02122510012D

 29 28  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    7.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    9.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.7198    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6247    3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7182    5.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    5.5563    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5182    5.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    6.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    4.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5724    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9724    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.3724    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9724    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9724    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (426)
1349

>  <Formula> (426)
C15H27N3O9P2

>  <MolWeight> (426)
455.337102

>  <Cat> (426)
S4237

>  <Name> (426)
Primaquine Diphosphate

>  <Synonyms> (426)
N/A

>  <Target> (426)
Anti-infection

>  <Form> (426)
Diphosphate

>  <CAS> (426)
63-45-6

>  <URL> (426)
http://selleckchem.com/products/primaquine-diphosphate.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/02122510012D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (427)
1350

>  <Formula> (427)
C16H19N3O4S

>  <MolWeight> (427)
349.40476

>  <Cat> (427)
S2693

>  <Name> (427)
Resminostat

>  <Synonyms> (427)
RAS2410

>  <Target> (427)
HDAC

>  <Form> (427)
free base

>  <CAS> (427)
864814-88-0

>  <URL> (427)
http://selleckchem.com/products/resminostat-ras2410.html

$$$$
Broxyquinoline.cdx
csChFnd80/02122510012D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
>  <Mol_ID> (428)
1355

>  <Formula> (428)
C9H5Br2NO

>  <MolWeight> (428)
302.9501

>  <Cat> (428)
S4195

>  <Name> (428)
Broxyquinoline

>  <Synonyms> (428)
Dibromohydroxyquinoline

>  <Target> (428)
Anti-infection

>  <Form> (428)
free base

>  <CAS> (428)
521-74-4

>  <URL> (428)
http://selleckchem.com/products/broxyquinoline.html

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/02122510012D

 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
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    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> (429)
1357

>  <Formula> (429)
C23H32O4

>  <MolWeight> (429)
372.49778

>  <Cat> (429)
S4243

>  <Name> (429)
Deoxycorticosterone acetate

>  <Synonyms> (429)
11-Deoxycorticosterone acetate, DOC acetate, Cortexone acetate

>  <Target> (429)
Adrenergic Receptor

>  <Form> (429)
free base

>  <CAS> (429)
56-47-3

>  <URL> (429)
http://selleckchem.com/products/deoxycorticosterone-acetate.html

$$$$
dirithromycin.cdx
csChFnd80/02122510012D

 60 63  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.8951    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   18.1697    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7702    0.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0200    6.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6676    5.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6830    9.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3200    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  6  9  1  1  0  0  0
  3 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 18  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 13  8  1  6  0  0  0
 14 33  1  0  0  0  0
 14 34  1  6  0  0  0
 17 35  1  1  0  0  0
 16 36  1  1  0  0  0
 19 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 38  1  0  0  0  0
 18 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 23  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 23 48  1  1  0  0  0
 23 49  1  0  0  0  0
 27 50  1  0  0  0  0
 50 21  1  0  0  0  0
 50 51  1  6  0  0  0
 20 52  1  6  0  0  0
 25 28  1  6  0  0  0
 21 53  1  6  0  0  0
 40 54  1  6  0  0  0
 41 55  1  1  0  0  0
 42 56  1  1  0  0  0
 42 57  1  0  0  0  0
 56 58  1  0  0  0  0
 38 36  1  1  0  0  0
 27 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
>  <Mol_ID> (430)
1358

>  <Formula> (430)
C42H78N2O14

>  <MolWeight> (430)
835.07372

>  <Cat> (430)
S4213

>  <Name> (430)
Dirithromycin

>  <Synonyms> (430)
LY-237216, ASE 136,Dynabac

>  <Target> (430)
Antibiotics,Bacterial

>  <Form> (430)
free base

>  <CAS> (430)
62013-04-1

>  <URL> (430)
http://selleckchem.com/products/dirithromycin.html

$$$$
domiphen bromide.cdx
csChFnd80/02122510012D

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.7024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7659    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4533    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1907    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8365    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6198    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5722    3.4537    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (431)
1359

>  <Formula> (431)
C22H40BrNO

>  <MolWeight> (431)
414.4631

>  <Cat> (431)
S4186

>  <Name> (431)
Domiphen Bromide

>  <Synonyms> (431)
NSC-39415

>  <Target> (431)
Potassium Channel

>  <Form> (431)
free base

>  <CAS> (431)
538-71-6

>  <URL> (431)
http://selleckchem.com/products/domiphen-bromide.html

$$$$
Ethacridine lactate monohydrate.cdx
csChFnd80/02122510012D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (432)
1361

>  <Formula> (432)
C18H23N3O5

>  <MolWeight> (432)
361.39232

>  <Cat> (432)
S4196

>  <Name> (432)
Ethacridine lactate monohydrate

>  <Synonyms> (432)
Acrinol monohydrat

>  <Target> (432)
Anti-infection

>  <Form> (432)
Lactate

>  <CAS> (432)
6402-23-9

>  <URL> (432)
http://selleckchem.com/products/ethacridine-lactate-monohydrate.html

$$$$
Florfenicol.cdx
csChFnd80/02122510012D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (433)
1362

>  <Formula> (433)
C12H14Cl2FNO4S

>  <MolWeight> (433)
358.2132632

>  <Cat> (433)
S4201

>  <Name> (433)
Florfenicol

>  <Synonyms> (433)
SCH-25298,(-)-Florfenicol

>  <Target> (433)
Bacterial

>  <Form> (433)
free base

>  <CAS> (433)
73231-34-2

>  <URL> (433)
http://selleckchem.com/products/florfenicol.html

$$$$
Valnemulin HCl.cdx
csChFnd80/02122510012D

 41 42  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (434)
1369

>  <Formula> (434)
C31H53ClN2O5S

>  <MolWeight> (434)
601.28092

>  <Cat> (434)
S4216

>  <Name> (434)
Valnemulin HCl

>  <Synonyms> (434)
N/A

>  <Target> (434)
Bacterial

>  <Form> (434)
Hydrochloride

>  <CAS> (434)
133868-46-9

>  <URL> (434)
http://selleckchem.com/products/valnemulin-hcl.html

$$$$
Difluprednate.cdx
csChFnd80/02122510012D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (435)
1372

>  <Formula> (435)
C27H34F2O7

>  <MolWeight> (435)
508.5514664

>  <Cat> (435)
S4095

>  <Name> (435)
Difluprednate

>  <Synonyms> (435)
CM 9155

>  <Target> (435)
Others

>  <Form> (435)
free base

>  <CAS> (435)
23674-86-4

>  <URL> (435)
http://selleckchem.com/products/difluprednate.html

$$$$
Eprosartan mesylate.cdx
csChFnd80/02122510012D

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    0.5124    2.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 17 20  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 13 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
  7 29  2  0  0  0  0
  7 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (436)
1375

>  <Formula> (436)
C24H28N2O7S2

>  <MolWeight> (436)
520.61832

>  <Cat> (436)
S4102

>  <Name> (436)
Eprosartan Mesylate

>  <Synonyms> (436)
SKF-108566J

>  <Target> (436)
Angiotensin Receptor

>  <Form> (436)
Mesylate

>  <CAS> (436)
144143-96-4

>  <URL> (436)
http://selleckchem.com/products/eprosartan-mesylate.html

$$$$
flumethasone.cdx
csChFnd80/02122510012D

 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
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.7183    0.0000 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
    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> (437)
1378

>  <Formula> (437)
C22H28F2O5

>  <MolWeight> (437)
410.4515264

>  <Cat> (437)
S4088

>  <Name> (437)
Flumethasone

>  <Synonyms> (437)
RS-2177, NSC-54702,Flumetasone

>  <Target> (437)
Glucocorticoid Receptor

>  <Form> (437)
free base

>  <CAS> (437)
2135-17-3

>  <URL> (437)
http://selleckchem.com/products/flumethasone.html

$$$$
Halcinonide.cdx
csChFnd80/02122510012D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2047    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.1103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4236    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133    0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455    1.9838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7769    2.7939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3120    2.6468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2643    4.0515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0659    4.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    4.1131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5505    2.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4369    3.2402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6692    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6320    5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998    6.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8615    7.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232    6.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2008    5.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857    1.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    4.1154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9928    0.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    4.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    5.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    7.6063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8060    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9339    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3390    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2991    4.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
  2 26  2  0  0  0  0
  5 27  1  1  0  0  0
 14 28  1  1  0  0  0
 19 17  1  0  0  0  0
 21 29  1  0  0  0  0
 16 30  1  6  0  0  0
 18 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (438)
1379

>  <Formula> (438)
C24H32ClFO5

>  <MolWeight> (438)
454.9592832

>  <Cat> (438)
S4098

>  <Name> (438)
Halcinonide

>  <Synonyms> (438)
SQ-18566

>  <Target> (438)
Immunology & Inflammation related

>  <Form> (438)
free base

>  <CAS> (438)
3093-35-4

>  <URL> (438)
http://selleckchem.com/products/halcinonide.html

$$$$
halobetasol propionate .cdx
csChFnd80/02122510012D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.7183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    6.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3798    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    5.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4726    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 17 28  1  6  0  0  0
  7 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (439)
1380

>  <Formula> (439)
C25H31ClF2O5

>  <MolWeight> (439)
484.9604464

>  <Cat> (439)
S4089

>  <Name> (439)
Halobetasol Propionate

>  <Synonyms> (439)
BMY-30056, CGP-14458,Ulobetasol propionate

>  <Target> (439)
Phospholipase (e.g. PLA)

>  <Form> (439)
free base

>  <CAS> (439)
66852-54-8

>  <URL> (439)
http://selleckchem.com/products/halobetasol-propionate.html

$$$$
MDBN.cdx
csChFnd80/02122510012D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (440)
1385

>  <Formula> (440)
C9H7NO4

>  <MolWeight> (440)
193.15618

>  <Cat> (440)
S4921

>  <Name> (440)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (440)
MDBN

>  <Target> (440)
p97,Src,Syk,Tyrosinase

>  <Form> (440)
free base

>  <CAS> (440)
1485-00-3

>  <URL> (440)
http://selleckchem.com/products/mdbn.html

$$$$
Benzethonium chloride.cdx
csChFnd80/02122510012D

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4487    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    2.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5193    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7318    5.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9442    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1566    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691    5.7636    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.5815    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4692    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2690    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    5.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    1.8148    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (441)
1391

>  <Formula> (441)
C27H42ClNO2

>  <MolWeight> (441)
448.08088

>  <Cat> (441)
S4162

>  <Name> (441)
Benzethonium Chloride

>  <Synonyms> (441)
N/A

>  <Target> (441)
AChR

>  <Form> (441)
Chloride

>  <CAS> (441)
121-54-0

>  <URL> (441)
http://selleckchem.com/products/benzethonium-chloride.html

$$$$
Chromocarb.cdx
csChFnd80/02122510012D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (442)
1397

>  <Formula> (442)
C10H6O4

>  <MolWeight> (442)
190.15224

>  <Cat> (442)
S4208

>  <Name> (442)
Chromocarb

>  <Synonyms> (442)
Atremon

>  <Target> (442)
Others

>  <Form> (442)
free base

>  <CAS> (442)
4940-39-0

>  <URL> (442)
http://selleckchem.com/products/chromocarb.html

$$$$
Erythritol.cdx
csChFnd80/02122510012D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6928    1.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3969    1.3934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7733    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    3.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931    1.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (443)
1401

>  <Formula> (443)
C4H10O4

>  <MolWeight> (443)
122.1198

>  <Cat> (443)
S4224

>  <Name> (443)
Erythritol

>  <Synonyms> (443)
meso-Erythritol

>  <Target> (443)
Others

>  <Form> (443)
free base

>  <CAS> (443)
149-32-6

>  <URL> (443)
http://selleckchem.com/products/erythritol.html

$$$$
mevastatin.cdx
csChFnd80/02122510012D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    8.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9073    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6405    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    4.1978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    3.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  6  0  0  0
  7  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 10 29  1  1  0  0  0
 11 14  1  6  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 20 12  2  0  0  0  0
 22 12  1  0  0  0  0
 16 13  1  0  0  0  0
 21 13  2  0  0  0  0
 15 18  1  1  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 25  1  1  0  0  0
 24 21  1  0  0  0  0
 26 22  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (444)
1406

>  <Formula> (444)
C23H34O5

>  <MolWeight> (444)
390.51306

>  <Cat> (444)
S4223

>  <Name> (444)
Mevastatin

>  <Synonyms> (444)
ML-236B,Compactin

>  <Target> (444)
HMG-CoA Reductase

>  <Form> (444)
free base

>  <CAS> (444)
73573-88-3

>  <URL> (444)
http://selleckchem.com/products/mevastatin.html

$$$$
Mexiletine Hydrochloride.cdx
csChFnd80/02122510012D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4411    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    2.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    4.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822    1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    2.7534    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2848    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    4.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    3.8641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (445)
1407

>  <Formula> (445)
C11H18ClNO

>  <MolWeight> (445)
215.71972

>  <Cat> (445)
S4225

>  <Name> (445)
Mexiletine HCl

>  <Synonyms> (445)
KO1173,Mexitil

>  <Target> (445)
Sodium Channel

>  <Form> (445)
Hydrochloride

>  <CAS> (445)
5370-01-4

>  <URL> (445)
http://selleckchem.com/products/mexiletine-hcl.html

$$$$
Nithiamide.cdx
csChFnd80/02122510012D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.4861    2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    1.7395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    3.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    2.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.3967    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6942    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    2.0113    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1381    0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (446)
1408

>  <Formula> (446)
C5H5N3O3S

>  <MolWeight> (446)
187.1765

>  <Cat> (446)
S4232

>  <Name> (446)
Nithiamide

>  <Synonyms> (446)
CL 5279

>  <Target> (446)
Anti-infection

>  <Form> (446)
free base

>  <CAS> (446)
140-40-9

>  <URL> (446)
http://selleckchem.com/products/nithiamide.html

$$$$
pheniramine maleate .cdx
csChFnd80/02122510012D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    3.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    4.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3622    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (447)
1411

>  <Formula> (447)
C20H24N2O4

>  <MolWeight> (447)
356.41556

>  <Cat> (447)
S4045

>  <Name> (447)
Pheniramine Maleate

>  <Synonyms> (447)
N/A

>  <Target> (447)
Histamine Receptor

>  <Form> (447)
Maleate

>  <CAS> (447)
132-20-7

>  <URL> (447)
http://selleckchem.com/products/pheniramine-maleate.html

$$$$
Pilocarpine HCl.cdx
csChFnd80/02122510012D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1810    3.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1070    2.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3437    4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    4.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766    2.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.4521    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  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (448)
1412

>  <Formula> (448)
C11H17ClN2O2

>  <MolWeight> (448)
244.71788

>  <Cat> (448)
S4231

>  <Name> (448)
Pilocarpine HCl

>  <Synonyms> (448)
NSC 5746 HCl

>  <Target> (448)
AChR

>  <Form> (448)
Hydrochloride

>  <CAS> (448)
54-71-7

>  <URL> (448)
http://selleckchem.com/products/pilocarpine-hcl.html

$$$$
Epinastine HCl.cdx
csChFnd80/02122510012D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.5193    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.6741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4917    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    5.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    5.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    6.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    7.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    8.1943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7 15  2  0  0  0  0
  8 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (449)
1422

>  <Formula> (449)
C16H16ClN3

>  <MolWeight> (449)
285.77134

>  <Cat> (449)
S4253

>  <Name> (449)
Epinastine HCl

>  <Synonyms> (449)
WAL-801CL HCl

>  <Target> (449)
Histamine Receptor

>  <Form> (449)
Hydrochloride

>  <CAS> (449)
108929-04-0

>  <URL> (449)
http://selleckchem.com/products/epinastine-hcl.html

$$$$
Latrepirdine.cdx
csChFnd80/02122510012D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5357    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6748   10.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4768    9.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0441   10.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0379    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4586    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4585    2.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9777   11.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 17  1  0  0  0  0
  1 14  1  0  0  0  0
  6 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (450)
1424

>  <Formula> (450)
C21H27Cl2N3

>  <MolWeight> (450)
392.36518

>  <Cat> (450)
S1245

>  <Name> (450)
Latrepirdine 2HCl

>  <Synonyms> (450)
N/A

>  <Target> (450)
5-HT Receptor,GluR,Histamine Receptor

>  <Form> (450)
Dihydrochloride

>  <CAS> (450)
97657-92-6

>  <URL> (450)
http://selleckchem.com/products/Dimebon.html

$$$$
Idoxuridine.cdx
csChFnd80/02122510012D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.6951    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    7.4758    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    3.2831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7749    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6075    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0402    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 10  3  1  1  0  0  0
M  END
>  <Mol_ID> (451)
1438

>  <Formula> (451)
C9H11IN2O5

>  <MolWeight> (451)
354.09851

>  <Cat> (451)
S1883

>  <Name> (451)
Idoxuridine

>  <Synonyms> (451)
NSC 39661, SKF 14287,5-Iodo-2¡ä-deoxyuridine,5-IUdR,IdUrd

>  <Target> (451)
Antiviral

>  <Form> (451)
free base

>  <CAS> (451)
54-42-2

>  <URL> (451)
http://selleckchem.com/products/idoxuridine.html

$$$$
Rifampin.cdx
csChFnd80/02122510012D

 59 63  0  0  0  0  0  0  0  0999 V2000
    7.2620    5.5927    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
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1521    6.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5827    7.8085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1904    7.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5303    1.3964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7406    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7406    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4273    3.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9488    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1571    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1571    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9446    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 37  1  0  0  0  0
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 44 39  1  0  0  0  0
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 27 46  1  1  0  0  0
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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (452)
1444

>  <Formula> (452)
C43H58N4O12

>  <MolWeight> (452)
822.94022

>  <Cat> (452)
S1764

>  <Name> (452)
Rifampin (NSC-113926)

>  <Synonyms> (452)
Rimactane, Rifampicin,NSC-113926

>  <Target> (452)
Antibiotics for Plant Cell Culture,Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis,Selection Antibiotics for Transfected Cell

>  <Form> (452)
free base

>  <CAS> (452)
13292-46-1

>  <URL> (452)
http://selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Flufenamic acid.cdx
csChFnd80/02122510012D

 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
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  2  7  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
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  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (453)
1457

>  <Formula> (453)
C14H10F3NO2

>  <MolWeight> (453)
281.2299096

>  <Cat> (453)
S4268

>  <Name> (453)
Flufenamic acid

>  <Synonyms> (453)
N/A

>  <Target> (453)
Immunology & Inflammation related

>  <Form> (453)
free base

>  <CAS> (453)
530-78-9

>  <URL> (453)
http://selleckchem.com/products/flufenamic-acid.html

$$$$
Tamibarotene.cdx
csChFnd80/02122510012D

 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
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    1.2124    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    0.0000    3.1725    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
  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
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 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> (454)
1460

>  <Formula> (454)
C22H25NO3

>  <MolWeight> (454)
351.4388

>  <Cat> (454)
S4260

>  <Name> (454)
Tamibarotene

>  <Synonyms> (454)
Am 80

>  <Target> (454)
Retinoid Receptor

>  <Form> (454)
free base

>  <CAS> (454)
94497-51-5

>  <URL> (454)
http://selleckchem.com/products/tamibarotene.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/02122510012D

 79 85  0  0  0  0  0  0  0  0999 V2000
    6.7339    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4902    7.1539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3131    8.2866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6289    1.4389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8371    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3666    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9460    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7831    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9913    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7831    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3666    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 18 14  1  0  0  0  0
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 20 19  1  0  0  0  0
 20 18  1  0  0  0  0
 14 21  1  6  0  0  0
  8 22  1  1  0  0  0
 13 23  1  6  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 26 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 11 33  1  1  0  0  0
 34  1  1  6  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 39 40  1  0  0  0  0
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 46 38  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
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 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 37 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 53 57  1  0  0  0  0
 57 58  1  0  0  0  0
 43 59  1  0  0  0  0
 55 59  1  1  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  2  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  6  0  0  0
 65 67  1  0  0  0  0
 65 68  2  0  0  0  0
 61 69  1  6  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  2  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  6  0  0  0
 75 77  1  0  0  0  0
 75 78  2  0  0  0  0
 71 79  1  6  0  0  0
M  END
>  <Mol_ID> (455)
1466

>  <Formula> (455)
C53H66N4O20

>  <MolWeight> (455)
1079.10594

>  <Cat> (455)
S4269

>  <Name> (455)
Vinorelbine ditartrate (KW-2307)

>  <Synonyms> (455)
Nor-5'-anhydrovinblastine ditartrate,KW-2307

>  <Target> (455)
Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (455)
ditartrate

>  <CAS> (455)
125317-39-7

>  <URL> (455)
http://selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/02122510012D

 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> (456)
1467

>  <Formula> (456)
C25H35ClN4O2S

>  <MolWeight> (456)
491.089

>  <Cat> (456)
S4900

>  <Name> (456)
Tenovin-6

>  <Synonyms> (456)
N/A

>  <Target> (456)
Dehydrogenase,p53,Sirtuin

>  <Form> (456)
free base

>  <CAS> (456)
1011557-82-6

>  <URL> (456)
http://selleckchem.com/products/tenovin-6.html

$$$$
Almorexant HCl.cdx
csChFnd80/02122510012D

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.8371   12.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   12.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.5024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    7.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    5.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    2.7179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    0.3014    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (457)
1468

>  <Formula> (457)
C29H32ClF3N2O3

>  <MolWeight> (457)
549.0241896

>  <Cat> (457)
S2160

>  <Name> (457)
Almorexant HCl

>  <Synonyms> (457)
ACT-078573 HCl

>  <Target> (457)
OX Receptor

>  <Form> (457)
Hydrochloride

>  <CAS> (457)
913358-93-7

>  <URL> (457)
http://selleckchem.com/products/almorexant-hcl.html

$$$$
Oxiracetam.cdx
csChFnd80/02122510012D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.5135    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    4.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497    4.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    5.6560    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2202    5.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    3.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    2.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (458)
1469

>  <Formula> (458)
C6H10N2O3

>  <MolWeight> (458)
158.1552

>  <Cat> (458)
S4270

>  <Name> (458)
Oxiracetam

>  <Synonyms> (458)
ISF 2522

>  <Target> (458)
GABA Receptor

>  <Form> (458)
free base

>  <CAS> (458)
62613-82-5

>  <URL> (458)
http://selleckchem.com/products/oxiracetam.html

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/02122510012D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   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    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  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 15  1  0  0  0  0
 17 31  1  1  0  0  0
M  END
>  <Mol_ID> (459)
1472

>  <Formula> (459)
C19H20F3IN2O5S

>  <MolWeight> (459)
572.3371796

>  <Cat> (459)
S1089

>  <Name> (459)
Refametinib (RDEA119)

>  <Synonyms> (459)
Bay 86-9766

>  <Target> (459)
MEK

>  <Form> (459)
free base

>  <CAS> (459)
923032-37-5

>  <URL> (459)
http://selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Chloroambucil.cdx
csChFnd80/02122510012D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    6.3000    0.0000 Cl  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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (460)
1481

>  <Formula> (460)
C14H19Cl2NO2

>  <MolWeight> (460)
304.21216

>  <Cat> (460)
S4288

>  <Name> (460)
Chloroambucil

>  <Synonyms> (460)
Chlorambucil,CB-1348,WR-139013

>  <Target> (460)
DNA/RNA Synthesis

>  <Form> (460)
free base

>  <CAS> (460)
305-03-3

>  <URL> (460)
http://selleckchem.com/products/chloroambucil.html

$$$$
Temsirolimus.cdx
csChFnd80/02122510012D

 73 76  0  0  0  0  0  0  0  0999 V2000
   10.5798   10.2237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4144   10.9995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5035   12.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348   13.1731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1584   10.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242   14.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499   15.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   14.7275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8943   13.3173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0710   12.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   12.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   15.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   14.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   15.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   11.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   13.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   15.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624   16.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505   16.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   17.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1584    8.8188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9383   10.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216    8.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9387    8.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0574   11.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3707    6.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383    6.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1538    6.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    6.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182    6.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5092    3.9090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.9425    2.5042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9471    3.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098    5.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967    4.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4146    2.4151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5735    1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8332    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9921    1.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2517    2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4106    1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703    1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3435   12.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3304    8.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4958    7.7416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0759    7.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7532    8.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4066    6.3445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5720    5.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4828    4.1715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6481    3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1565    5.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8275    6.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2282    3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565    4.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4727    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9394    1.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4865    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
  4  3  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 11  1  1  0  0  0
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 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
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  1 27  1  6  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
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 33 29  1  0  0  0  0
  2 34  1  6  0  0  0
 28 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  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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 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 24 56  1  6  0  0  0
 26 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  1  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 61 65  1  6  0  0  0
 65 66  1  0  0  0  0
 62 67  2  0  0  0  0
 63 68  1  1  0  0  0
 49 69  1  6  0  0  0
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 55 72  1  0  0  0  0
 64 72  1  0  0  0  0
 72 73  1  6  0  0  0
M  END
>  <Mol_ID> (461)
1502

>  <Formula> (461)
C56H87NO16

>  <MolWeight> (461)
1030.28708

>  <Cat> (461)
S1044

>  <Name> (461)
Temsirolimus (CCI-779)

>  <Synonyms> (461)
NSC 683864,CCI-779

>  <Target> (461)
Apoptosis related,Autophagy,mTOR

>  <Form> (461)
free base

>  <CAS> (461)
162635-04-3

>  <URL> (461)
http://selleckchem.com/products/Temsirolimus.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/02122510012D

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.5666   10.9845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992   12.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   13.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   12.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   14.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (462)
1507

>  <Formula> (462)
C25H31N7O6

>  <MolWeight> (462)
525.55694

>  <Cat> (462)
S2018

>  <Name> (462)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (462)
N/A

>  <Target> (462)
Aurora Kinase,FLT3,VEGFR

>  <Form> (462)
free base

>  <CAS> (462)
1291074-87-7

>  <URL> (462)
http://selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
Eltrombopag (Promacta).cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (463)
1516

>  <Formula> (463)
C25H22N4O4

>  <MolWeight> (463)
442.46658

>  <Cat> (463)
S4502

>  <Name> (463)
Eltrombopag

>  <Synonyms> (463)
SB-497115

>  <Target> (463)
TpoR

>  <Form> (463)
Free Base

>  <CAS> (463)
496775-61-2

>  <URL> (463)
http://selleckchem.com/products/eltrombopag.html

$$$$
S3027.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (464)
1518

>  <Formula> (464)
C30H30CaO8

>  <MolWeight> (464)
558.6324

>  <Cat> (464)
S3027

>  <Name> (464)
Fenoprofen calcium hydrate

>  <Synonyms> (464)
Fenoprofen calcium salt dihydrate,Feprona dihydrate,Progesic dihydrate

>  <Target> (464)
Immunology & Inflammation related

>  <Form> (464)
Calcium dihydrate salt

>  <CAS> (464)
71720-56-4, 53746-45-5

>  <URL> (464)
http://selleckchem.com/products/fenoprofen-calcium-hydrate.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (465)
1523

>  <Formula> (465)
C21H28Cl2N6O2

>  <MolWeight> (465)
467.39202

>  <Cat> (465)
S1096

>  <Name> (465)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (465)
N/A

>  <Target> (465)
HDAC

>  <Form> (465)
Dihydrochloride

>  <CAS> (465)
875320-31-3

>  <URL> (465)
http://selleckchem.com/products/JNJ-26481585.html

$$$$
BMS-599626 (AC480).cdx
csChFnd80/02122510012D

 39 44  0  0  0  0  0  0  0  0999 V2000
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    9.2035    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7723    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7474    6.4240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9556    7.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1680    6.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3805    7.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3805    8.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1680    9.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9556    8.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7120    6.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5349    7.8216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1431   10.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8139    9.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3098   12.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7409   13.5206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 26 28  1  0  0  0  0
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 31 33  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
M  END
>  <Mol_ID> (466)
1524

>  <Formula> (466)
C27H27FN8O3

>  <MolWeight> (466)
530.5534832

>  <Cat> (466)
S1056

>  <Name> (466)
AC480 (BMS-599626)

>  <Synonyms> (466)
N/A

>  <Target> (466)
EGFR,HER2

>  <Form> (466)
free base

>  <CAS> (466)
714971-09-2

>  <URL> (466)
http://selleckchem.com/products/BMS-599626.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/02122510012D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
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 14 20  1  6  0  0  0
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 17 22  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (467)
1527

>  <Formula> (467)
C21H20ClNO5

>  <MolWeight> (467)
401.8402

>  <Cat> (467)
S1230

>  <Name> (467)
Flavopiridol (L86-8275)

>  <Synonyms> (467)
NSC 649890 HCl, HMR-1275, Alvocidib

>  <Target> (467)
Autophagy,CDK,HIV

>  <Form> (467)
Free Base

>  <CAS> (467)
146426-40-6

>  <URL> (467)
http://selleckchem.com/products/Flavopiridol.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/02122510012D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5141    8.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2230   10.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   10.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    9.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456    8.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8860    9.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5949   10.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2634   11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    9.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6615   11.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3745   10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.7266    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7165    5.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0587    5.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0688    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4311    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5041    5.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3059    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7223    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3017    5.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6892    8.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   12.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    9.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   10.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   11.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   13.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   13.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   14.8778    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
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    9.3776   14.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6237   14.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0671   10.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3623    5.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5569    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  2 10  1  6  0  0  0
  6 12  1  6  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  6  1  0  0  0  0
 15 16  1  1  0  0  0
 14 20  1  1  0  0  0
 14 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
 26 27  1  0  0  0  0
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 27 29  1  0  0  0  0
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 33 26  2  0  0  0  0
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 44 45  1  0  0  0  0
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 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 49 31  1  6  0  0  0
 48 53  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 56  1  6  0  0  0
 51 57  1  6  0  0  0
 47 58  1  0  0  0  0
 51 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 59 62  1  0  0  0  0
 49 60  1  1  0  0  0
 11 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 55 56  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  2  0  0  0  0
 63 66  1  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (468)
1529

>  <Formula> (468)
C46H60N4O13S

>  <MolWeight> (468)
909.0526

>  <Cat> (468)
S4505

>  <Name> (468)
Vinblastine (NSC-49842) sulfate

>  <Synonyms> (468)
Vincaleukoblastine sulfate salt, 29060-LE, Exal, Velban, Velbe

>  <Target> (468)
AChR,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (468)
sulfate

>  <CAS> (468)
143-67-9

>  <URL> (468)
http://selleckchem.com/products/vinblastine-sulfate.html

$$$$
Acetazolamide.cdx
csChFnd80/02122510012D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027    1.3338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281    2.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (469)
1530

>  <Formula> (469)
C4H6N4O3S2

>  <MolWeight> (469)
222.24544

>  <Cat> (469)
S4506

>  <Name> (469)
Acetazolamide

>  <Synonyms> (469)
Diamox

>  <Target> (469)
Carbonic Anhydrase

>  <Form> (469)
free base

>  <CAS> (469)
59-66-5

>  <URL> (469)
http://selleckchem.com/products/acetazolamide.html

$$$$
Pentamidine isethionate.cdx
csChFnd80/02122510012D

 39 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    9.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    9.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    6.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    9.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    5.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4201    7.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977    1.2856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9143    1.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977    2.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9830    0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4121    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6245    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    1.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9245    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3245    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
M  END
>  <Mol_ID> (470)
1541

>  <Formula> (470)
C23H36N4O10S2

>  <MolWeight> (470)
592.68274

>  <Cat> (470)
S4007

>  <Name> (470)
Pentamidine isethionate

>  <Synonyms> (470)
N/A

>  <Target> (470)
phosphatase

>  <Form> (470)
isethionate

>  <CAS> (470)
140-64-7

>  <URL> (470)
http://selleckchem.com/products/pentamidine-isethionate.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/02122510012D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (471)
1565

>  <Formula> (471)
C12H18O2

>  <MolWeight> (471)
194.27012

>  <Cat> (471)
S4571

>  <Name> (471)
Hexylresorcinol

>  <Synonyms> (471)
4-Hexylresorcinol

>  <Target> (471)
Tyrosinase

>  <Form> (471)
free base

>  <CAS> (471)
136-77-6

>  <URL> (471)
http://selleckchem.com/products/hexylresorcinol.html

$$$$
Xylitol.cdx
csChFnd80/02122510012D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (472)
1577

>  <Formula> (472)
C5H12O5

>  <MolWeight> (472)
152.14578

>  <Cat> (472)
S4546

>  <Name> (472)
Xylitol

>  <Synonyms> (472)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (472)
Autophagy

>  <Form> (472)
free base

>  <CAS> (472)
87-99-0

>  <URL> (472)
http://selleckchem.com/products/xylitol.html

$$$$
S4583 Butamben.cdx
csChFnd80/02122510012D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (473)
1586

>  <Formula> (473)
C11H15NO2

>  <MolWeight> (473)
193.2423

>  <Cat> (473)
S4583

>  <Name> (473)
Butamben

>  <Synonyms> (473)
Butyl 4-aminobenzoate

>  <Target> (473)
Potassium Channel

>  <Form> (473)
free base

>  <CAS> (473)
94-25-7

>  <URL> (473)
http://selleckchem.com/products/butamben.html

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/02122510012D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    4.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (474)
1587

>  <Formula> (474)
C13H12N2O3S

>  <MolWeight> (474)
276.31098

>  <Cat> (474)
S4576

>  <Name> (474)
Sulfabenzamide

>  <Synonyms> (474)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (474)
Bacterial

>  <Form> (474)
free base

>  <CAS> (474)
127-71-9

>  <URL> (474)
http://selleckchem.com/products/sulfabenzamide.html

$$$$

csChFnd80/02122510012D

 49 50  0  0  0  0  0  0  0  0999 V2000
    7.5197    4.8341    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2978    4.8341    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8341    8.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    8.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3904    8.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    7.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    4.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008    1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046    3.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    3.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8343    0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5567    3.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    2.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8715    1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226    6.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    6.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    8.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    7.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3168    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8356    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    4.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0019    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1504    1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8543    3.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2797    3.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4840    0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6869    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3723    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2064    3.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9460    2.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5212    1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6497    1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3723    6.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801    6.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    8.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 36  2  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 41  1  0  0  0  0
 32 42  1  0  0  0  0
 33 38  1  0  0  0  0
 33 40  2  0  0  0  0
 34 37  1  0  0  0  0
 34 39  2  0  0  0  0
 35 43  1  0  0  0  0
 36 44  1  0  0  0  0
 37 38  2  0  0  0  0
 39 45  1  0  0  0  0
 40 46  1  0  0  0  0
 41 47  1  0  0  0  0
 42 48  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  2  0  0  0  0
M  END
>  <Mol_ID> (475)
1598

>  <Formula> (475)
C42H50Cl2N2O3

>  <MolWeight> (475)
701.764

>  <Cat> (475)
S4635

>  <Name> (475)
Cyproheptadine hydrochloride sesquihydrate

>  <Synonyms> (475)
Periactin hydrochloride, Peritol

>  <Target> (475)
5-HT Receptor,SETD

>  <Form> (475)
hydrochloride sesquihydrate

>  <CAS> (475)
41354-29-4

>  <URL> (475)
https://www.selleckchem.com/products/cyproheptadine-hydrochloride-sesquihydrate.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/02122510012D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (476)
1600

>  <Formula> (476)
C16H13N3O3

>  <MolWeight> (476)
295.29272

>  <Cat> (476)
S4610

>  <Name> (476)
Mebendazole

>  <Synonyms> (476)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (476)
Parasite

>  <Form> (476)
free base

>  <CAS> (476)
31431-39-7

>  <URL> (476)
http://selleckchem.com/products/mebendazole.html

$$$$
S4650 Atipamezole.cdx
csChFnd80/02122510012D

 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> (477)
1611

>  <Formula> (477)
C14H16N2

>  <MolWeight> (477)
212.29024

>  <Cat> (477)
S4650

>  <Name> (477)
Atipamezole

>  <Synonyms> (477)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (477)
Adrenergic Receptor

>  <Form> (477)
Free Base

>  <CAS> (477)
104054-27-5

>  <URL> (477)
http://selleckchem.com/products/atipamezole.html

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/02122510012D

 31 34  0  0  0  0  0  0  0  0999 V2000
   15.2414    3.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0871    2.7663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9100    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414    2.0663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4773    5.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3740    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6530    1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    0.3414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    1.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.8989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.0663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.6338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7856    0.9899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7956    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7755    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6948    2.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 16 26  1  0  0  0  0
 12 19  1  0  0  0  0
  3  9  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (478)
1614

>  <Formula> (478)
C17H16FN6O6P

>  <MolWeight> (478)
450.3177042

>  <Cat> (478)
S4641

>  <Name> (478)
Tedizolid Phosphate

>  <Synonyms> (478)
TR-701FA

>  <Target> (478)
Antibiotics

>  <Form> (478)
free base

>  <CAS> (478)
856867-55-5

>  <URL> (478)
http://selleckchem.com/products/tedizolid-phosphate.html

$$$$
S4646 Ciclesonide.cdx
csChFnd80/02122510012D

 43 48  0  0  0  0  0  0  0  0999 V2000
    8.8953    4.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4669    4.1699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5254    3.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9594    5.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062    6.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    2.7363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2092    4.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4669    5.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    3.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1899    4.6496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0539    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3961    7.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9131    4.2180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4677    5.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6915    7.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    2.8506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0785    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    5.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5866    4.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5994    6.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    8.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.1163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8586    4.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8674    7.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2254    4.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
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  3  9  1  0  0  0  0
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  3 43  1  1  0  0  0
M  END
>  <Mol_ID> (479)
1634

>  <Formula> (479)
C32H44O7

>  <MolWeight> (479)
540.68756

>  <Cat> (479)
S4646

>  <Name> (479)
Ciclesonide

>  <Synonyms> (479)
Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (479)
COVID-19,Glucocorticoid Receptor

>  <Form> (479)
free base

>  <CAS> (479)
126544-47-6

>  <URL> (479)
http://selleckchem.com/products/ciclesonide.html

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/02122510012D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (480)
1643

>  <Formula> (480)
C9H12ClNO2

>  <MolWeight> (480)
201.65008

>  <Cat> (480)
S4669

>  <Name> (480)
Benzocaine hydrochloride

>  <Synonyms> (480)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

>  <Target> (480)
Sodium Channel

>  <Form> (480)
hydrochloride

>  <CAS> (480)
23239-88-5

>  <URL> (480)
http://selleckchem.com/products/benzocaine-hydrochloride.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/02122510012D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3999    0.0000    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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (481)
1644

>  <Formula> (481)
C14H23ClN2O

>  <MolWeight> (481)
270.79822

>  <Cat> (481)
S4667

>  <Name> (481)
Lidocaine hydrochloride

>  <Synonyms> (481)
Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (481)
EGFR

>  <Form> (481)
hydrochloride

>  <CAS> (481)
73-78-9

>  <URL> (481)
http://selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
TH-302.cdx
csChFnd80/02122510012D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.4963    6.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    5.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6289    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    4.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3194    4.4827    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    4.9851    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0515    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7467    6.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7443    4.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9525    5.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1607    4.4827    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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   10.5176    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10 11  1  0  0  0  0
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  9 14  2  0  0  0  0
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 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (482)
1654

>  <Formula> (482)
C9H16Br2N5O4P

>  <MolWeight> (482)
449.036201

>  <Cat> (482)
S2757

>  <Name> (482)
Evofosfamide (TH-302)

>  <Synonyms> (482)
Evofosfamide

>  <Target> (482)
Others

>  <Form> (482)
free base

>  <CAS> (482)
918633-87-1

>  <URL> (482)
http://selleckchem.com/products/th-302.html

$$$$
S4727 Cinnarizine.cdx
csChFnd80/02122510012D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  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  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
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 17 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (483)
1655

>  <Formula> (483)
C26H28N2

>  <MolWeight> (483)
368.51392

>  <Cat> (483)
S4727

>  <Name> (483)
Cinnarizine

>  <Synonyms> (483)
Stugeron, Dimitronal, Stutgin, Cinarizine

>  <Target> (483)
Calcium Channel

>  <Form> (483)
free base

>  <CAS> (483)
298-57-7

>  <URL> (483)
http://selleckchem.com/products/cinnarizine.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/02122510012D

 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
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   21.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0057    0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6584    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (484)
1662

>  <Formula> (484)
C18H37NO2

>  <MolWeight> (484)
299.49188

>  <Cat> (484)
S4708

>  <Name> (484)
Palmitoylethanolamide

>  <Synonyms> (484)
Palmidrol|N-palmitoylethanolamine

>  <Target> (484)
PPAR

>  <Form> (484)
free base

>  <CAS> (484)
544-31-0

>  <URL> (484)
http://selleckchem.com/products/palmitoylethanolamide.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/02122510012D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5096    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7261   12.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 32 25  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  1  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 45  2  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Mol_ID> (485)
1676

>  <Formula> (485)
C36H30O16

>  <MolWeight> (485)
718.6138

>  <Cat> (485)
S4735

>  <Name> (485)
Salvianolic acid B

>  <Synonyms> (485)
Sal B, Lithospermate B, Lithospermic acid B

>  <Target> (485)
Sirtuin

>  <Form> (485)
free base

>  <CAS> (485)
121521-90-2

>  <URL> (485)
http://selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4736 Trapidil.cdx
csChFnd80/02122510012D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   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
    4.9688    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  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
  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
  4  3  1  0  0  0  0
  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
>  <Mol_ID> (486)
1679

>  <Formula> (486)
C10H15N5

>  <MolWeight> (486)
205.2596

>  <Cat> (486)
S4736

>  <Name> (486)
Trapidil

>  <Synonyms> (486)
Rocornal, Trapymin, Avantrin, Trapymine

>  <Target> (486)
PDGFR

>  <Form> (486)
free base

>  <CAS> (486)
15421-84-8

>  <URL> (486)
http://selleckchem.com/products/trapidil.html

$$$$
Imidapril hydrochloride.cdx
csChFnd80/02122510012D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4660    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1900    4.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    5.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    6.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7838    3.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7574    3.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433    8.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2065    9.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5701    8.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6307    1.1302    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 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
 10 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 10  1  0  0  0  0
 11 20  1  6  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 13  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (487)
1693

>  <Formula> (487)
C20H28ClN3O6

>  <MolWeight> (487)
441.90582

>  <Cat> (487)
S2109

>  <Name> (487)
Imidapril HCl

>  <Synonyms> (487)
TA-6366

>  <Target> (487)
ACE,RAAS

>  <Form> (487)
Hydrochloride

>  <CAS> (487)
89396-94-1

>  <URL> (487)
http://selleckchem.com/products/imidapril-tanatril.html

$$$$
NS-187.cdx
csChFnd80/02122510012D

 42 46  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.9830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0910    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4604    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1604    3.0217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2236    4.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5479    3.1676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0865    4.4545    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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  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
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 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
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 22 24  1  0  0  0  0
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 24 26  1  0  0  0  0
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 21 28  1  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
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 33 29  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
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 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
M  END
>  <Mol_ID> (488)
1699

>  <Formula> (488)
C30H31F3N8O

>  <MolWeight> (488)
576.6153496

>  <Cat> (488)
S1369

>  <Name> (488)
Bafetinib (INNO-406)

>  <Synonyms> (488)
NS-187

>  <Target> (488)
Bcr-Abl

>  <Form> (488)
free base

>  <CAS> (488)
859212-16-1

>  <URL> (488)
http://selleckchem.com/products/Bafetinib.html

$$$$
S3665 Trolox.cdx
csChFnd80/02122510012D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.1069    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2164    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444    2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    3.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (489)
1743

>  <Formula> (489)
C14H18O4

>  <MolWeight> (489)
250.29032

>  <Cat> (489)
S3665

>  <Name> (489)
Trolox

>  <Synonyms> (489)
N/A

>  <Target> (489)
Vitamin

>  <Form> (489)
free base

>  <CAS> (489)
53188-07-1

>  <URL> (489)
http://selleckchem.com/products/trolox.html

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/02122510012D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.8526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    5.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.7598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    6.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405    2.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590    4.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5379    5.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738    4.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
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  5  9  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (490)
1755

>  <Formula> (490)
C9H12Cl2N4O2

>  <MolWeight> (490)
279.12318

>  <Cat> (490)
S3731

>  <Name> (490)
Tipiracil hydrochloride

>  <Synonyms> (490)
MA-1 hydrochloride

>  <Target> (490)
Phosphorylase,Thymidylate Synthase

>  <Form> (490)
hydrochloride

>  <CAS> (490)
183204-72-0

>  <URL> (490)
http://selleckchem.com/products/tipiracil-hydrochloride.html

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/02122510012D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8356    2.7560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6921    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0315    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    1.3523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    2.7560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0315    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    4.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    4.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6200    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    4.8365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2273    5.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    6.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    6.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    6.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    8.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158    8.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158   10.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0117    8.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    3.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    1.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  6  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  1  0  0  0
 19 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 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> (491)
1770

>  <Formula> (491)
C23H31FO6

>  <MolWeight> (491)
422.4870432

>  <Cat> (491)
S3659

>  <Name> (491)
Fludrocortisone acetate

>  <Synonyms> (491)
9¦Á-fluorocortisol acetate

>  <Target> (491)
Others

>  <Form> (491)
free base

>  <CAS> (491)
514-36-3

>  <URL> (491)
http://selleckchem.com/products/fludrocortisone-acetate.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/02122510012D

 13  9  0  0  0  0  0  0  0  0999 V2000
    6.3484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (492)
1777

>  <Formula> (492)
C7H22Cl3N3

>  <MolWeight> (492)
254.62868

>  <Cat> (492)
S3653

>  <Name> (492)
Spermidine trihydrochloride

>  <Synonyms> (492)
4-Azaoctamethylenediamine trihydrochloride

>  <Target> (492)
Autophagy,NMDAR

>  <Form> (492)
trihydrochloride

>  <CAS> (492)
334-50-9

>  <URL> (492)
http://selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/02122510012D

 59 62  0  0  0  0  0  0  0  0999 V2000
   22.8927    4.9788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4929    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3212    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    6.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4305   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2802    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    4.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9531    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2093    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9909    4.9618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5660    4.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9554    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    2.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8545    5.8961    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   15.5336    6.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    4.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4751    7.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1531    5.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3557    7.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7797    8.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6665    6.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6978    9.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9102   10.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    3.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1830    8.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6206    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8228    7.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
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 15 19  2  0  0  0  0
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 16 20  1  0  0  0  0
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 17 23  1  0  0  0  0
 17 32  1  6  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  6  0  0  0
 28 30  1  6  0  0  0
 30 31  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  6  0  0  0
 39 45  1  0  0  0  0
 40 46  2  0  0  0  0
 41 45  2  0  0  0  0
 42 47  1  0  0  0  0
 42 46  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 58  1  6  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 59  1  6  0  0  0
 54 56  1  6  0  0  0
 56 57  2  0  0  0  0
M  END
>  <Mol_ID> (493)
1808

>  <Formula> (493)
C40H54N4O10S

>  <MolWeight> (493)
782.94256

>  <Cat> (493)
S3751

>  <Name> (493)
Quinidine hemisulfate hydrate

>  <Synonyms> (493)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (493)
Sodium Channel

>  <Form> (493)
hemisulfate hydrate

>  <CAS> (493)
6591-63-5

>  <URL> (493)
http://selleckchem.com/products/quinidine-sulfate.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/02122510012D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
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  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 15 20  2  0  0  0  0
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 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (494)
1827

>  <Formula> (494)
C18H22O4

>  <MolWeight> (494)
302.36488

>  <Cat> (494)
S3984

>  <Name> (494)
Nordihydroguaiaretic acid (NDGA)

>  <Synonyms> (494)
N/A

>  <Target> (494)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HER2,IGF-1R,Lipoxygenase

>  <Form> (494)
free base

>  <CAS> (494)
500-38-9

>  <URL> (494)
http://selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
KY02111.cdx
csChFnd80/02122510012D

 25 27  0  0  0  0  0  0  0  0999 V2000
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   12.9904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  1  9  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
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 19 21  2  0  0  0  0
 23 25  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Mol_ID> (495)
1941

>  <Formula> (495)
C18H17ClN2O3S

>  <MolWeight> (495)
376.85718

>  <Cat> (495)
S7096

>  <Name> (495)
KY02111

>  <Synonyms> (495)
N/A

>  <Target> (495)
Wnt/beta-catenin

>  <Form> (495)
free base

>  <CAS> (495)
1118807-13-8

>  <URL> (495)
http://selleckchem.com/products/ky02111.html

$$$$
PD168393.cdx
csChFnd80/02122510012D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8329    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
  7 16  1  0  0  0  0
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 17 18  2  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (496)
1944

>  <Formula> (496)
C17H13BrN4O

>  <MolWeight> (496)
369.21532

>  <Cat> (496)
S7039

>  <Name> (496)
PD168393

>  <Synonyms> (496)
N/A

>  <Target> (496)
EGFR

>  <Form> (496)
free base

>  <CAS> (496)
194423-15-9

>  <URL> (496)
http://selleckchem.com/products/pd168393.html

$$$$
Batimastat (BB-94).cdx
csChFnd80/02122510012D

 32 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (497)
1946

>  <Formula> (497)
C23H31N3O4S2

>  <MolWeight> (497)
477.63994

>  <Cat> (497)
S7155

>  <Name> (497)
Batimastat (BB-94)

>  <Synonyms> (497)
N/A

>  <Target> (497)
MMP

>  <Form> (497)
free base

>  <CAS> (497)
130370-60-4

>  <URL> (497)
http://selleckchem.com/products/bb-94.html

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (498)
1947

>  <Formula> (498)
C20H28N4O4

>  <MolWeight> (498)
388.46072

>  <Cat> (498)
S7157

>  <Name> (498)
Ilomastat

>  <Synonyms> (498)
GM6001, Galardin

>  <Target> (498)
MMP

>  <Form> (498)
free base

>  <CAS> (498)
142880-36-2

>  <URL> (498)
http://selleckchem.com/products/gm6001.html

$$$$
XL888.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (499)
1949

>  <Formula> (499)
C29H37N5O3

>  <MolWeight> (499)
503.63578

>  <Cat> (499)
S7122

>  <Name> (499)
XL888

>  <Synonyms> (499)
N/A

>  <Target> (499)
HSP (HSP90)

>  <Form> (499)
free base

>  <CAS> (499)
1149705-71-4

>  <URL> (499)
http://selleckchem.com/products/xl888.html

$$$$
NU6027.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (500)
1955

>  <Formula> (500)
C11H17N5O2

>  <MolWeight> (500)
251.28498

>  <Cat> (500)
S7114

>  <Name> (500)
NU6027

>  <Synonyms> (500)
N/A

>  <Target> (500)
CDK

>  <Form> (500)
free base

>  <CAS> (500)
220036-08-8

>  <URL> (500)
http://selleckchem.com/products/nu6027.html

$$$$
CNX-2006.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (501)
1958

>  <Formula> (501)
C26H27F4N7O2

>  <MolWeight> (501)
545.5318928

>  <Cat> (501)
S7206

>  <Name> (501)
CNX-2006

>  <Synonyms> (501)
N/A

>  <Target> (501)
EGFR

>  <Form> (501)
free base

>  <CAS> (501)
1375465-09-0

>  <URL> (501)
http://selleckchem.com/products/cnx-2006.html

$$$$
GZD824.cdx
csChFnd80/02122510012D

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 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (502)
1959

>  <Formula> (502)
C31H35F3N6O7S2

>  <MolWeight> (502)
724.7708096

>  <Cat> (502)
S7194

>  <Name> (502)
Olverembatinib dimesylate (HQP1351)

>  <Synonyms> (502)
GZD824 Dimesylate

>  <Target> (502)
Bcr-Abl

>  <Form> (502)
Mesylate

>  <CAS> (502)
1421783-64-3

>  <URL> (502)
http://selleckchem.com/products/gzd824.html

$$$$
LDN-57444.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (503)
1960

>  <Formula> (503)
C17H11Cl3N2O3

>  <MolWeight> (503)
397.63984

>  <Cat> (503)
S7135

>  <Name> (503)
LDN-57444

>  <Synonyms> (503)
N/A

>  <Target> (503)
DUB

>  <Form> (503)
free base

>  <CAS> (503)
668467-91-2

>  <URL> (503)
http://selleckchem.com/products/ldn-57444.html

$$$$
RKI-1447.cdx
csChFnd80/02122510012D

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 11  7  2  0  0  0  0
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M  END
>  <Mol_ID> (504)
1961

>  <Formula> (504)
C16H14N4O2S

>  <MolWeight> (504)
326.37296

>  <Cat> (504)
S7195

>  <Name> (504)
RKI-1447

>  <Synonyms> (504)
N/A

>  <Target> (504)
ROCK

>  <Form> (504)
free base

>  <CAS> (504)
1342278-01-6

>  <URL> (504)
http://selleckchem.com/products/rki-1447.html

$$$$
untitled.cdx
csChFnd80/02122510012D

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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  2  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (505)
1963

>  <Formula> (505)
C24H25ClN6O

>  <MolWeight> (505)
448.9479

>  <Cat> (505)
S7106

>  <Name> (505)
AZD3463

>  <Synonyms> (505)
N/A

>  <Target> (505)
ALK,Apoptosis related,Autophagy,IGF-1R

>  <Form> (505)
free base

>  <CAS> (505)
1356962-20-3

>  <URL> (505)
http://selleckchem.com/products/azd3463.html

$$$$
P005091(P5091) .cdx
csChFnd80/02122510012D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.5005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    6.0926    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5352    6.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    7.0825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9527    3.6331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7479    3.6331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1454    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (506)
1964

>  <Formula> (506)
C12H7Cl2NO3S2

>  <MolWeight> (506)
348.22488

>  <Cat> (506)
S7132

>  <Name> (506)
P5091 (P005091)

>  <Synonyms> (506)
N/A

>  <Target> (506)
DUB

>  <Form> (506)
free base

>  <CAS> (506)
882257-11-6

>  <URL> (506)
http://selleckchem.com/products/p5091-p005091.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/02122510012D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3586    2.1648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9538    2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    1.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    4.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    5.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570    2.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9744    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    2.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (507)
1997

>  <Formula> (507)
C21H24O6

>  <MolWeight> (507)
372.41166

>  <Cat> (507)
S3897

>  <Name> (507)
(-)-Arctigenin

>  <Synonyms> (507)
N/A

>  <Target> (507)
Influenza Virus

>  <Form> (507)
free base

>  <CAS> (507)
7770-78-7

>  <URL> (507)
http://selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/02122510012D

 27 31  0  0  0  0  0  0  0  0999 V2000
    9.4336    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459    4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378    1.7141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0787    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    5.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416    0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    4.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702    6.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9847    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    4.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    4.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    6.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (508)
1998

>  <Formula> (508)
C20H16N2O5

>  <MolWeight> (508)
364.35144

>  <Cat> (508)
S3898

>  <Name> (508)
Hydroxy Camptothecine

>  <Synonyms> (508)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (508)
Topoisomerase

>  <Form> (508)
free base

>  <CAS> (508)
64439-81-2

>  <URL> (508)
http://selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3988 Theophylline-7-acetic acid.cdx
csChFnd80/02122510012D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6380    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    3.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    1.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985    5.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062    4.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    6.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (509)
2057

>  <Formula> (509)
C9H10N4O4

>  <MolWeight> (509)
238.2001

>  <Cat> (509)
S3988

>  <Name> (509)
Theophylline-7-acetic acid

>  <Synonyms> (509)
Acefylline, acetyloxytheophylline, Carboxymethyltheophylline

>  <Target> (509)
Adenosine Receptor

>  <Form> (509)
free base

>  <CAS> (509)
652-37-9

>  <URL> (509)
http://selleckchem.com/products/theophylline-7-acetic.html

$$$$
S4817 Atenolol.cdx
csChFnd80/02122510012D

 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
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  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
 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  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (510)
2069

>  <Formula> (510)
C14H22N2O3

>  <MolWeight> (510)
266.33608

>  <Cat> (510)
S4817

>  <Name> (510)
Atenolol

>  <Synonyms> (510)
Tenormin, Normiten, Blokium

>  <Target> (510)
Adrenergic Receptor

>  <Form> (510)
free base

>  <CAS> (510)
29122-68-7

>  <URL> (510)
http://selleckchem.com/products/atenolol.html

$$$$
S4836 Nilutamide.cdx
csChFnd80/02122510012D

 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
    5.0535    2.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.8760    4.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2502    2.5044    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5761    6.1564    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734    5.6381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983    4.2381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9526    1.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9478    3.7127    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  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
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 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> (511)
2095

>  <Formula> (511)
C12H10F3N3O4

>  <MolWeight> (511)
317.2207096

>  <Cat> (511)
S4836

>  <Name> (511)
Nilutamide

>  <Synonyms> (511)
RU23908

>  <Target> (511)
Androgen Receptor

>  <Form> (511)
Nonsteroidal antiandrogens

>  <CAS> (511)
63612-50-0

>  <URL> (511)
http://selleckchem.com/products/nilutamide.html

$$$$
S4856 Iproniazid.cdx
csChFnd80/02122510012D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2155    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    4.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    4.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    4.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    6.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (512)
2099

>  <Formula> (512)
C9H13N3O

>  <MolWeight> (512)
179.21902

>  <Cat> (512)
S4856

>  <Name> (512)
Iproniazid

>  <Synonyms> (512)
Marsilid, Iprazid

>  <Target> (512)
MAO

>  <Form> (512)
free base

>  <CAS> (512)
54-92-2

>  <URL> (512)
http://selleckchem.com/products/Iproniazid.html

$$$$
S5006 Teprenone.cdx
csChFnd80/02122510012D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (513)
2102

>  <Formula> (513)
C23H38O

>  <MolWeight> (513)
330.54722

>  <Cat> (513)
S5006

>  <Name> (513)
Teprenone

>  <Synonyms> (513)
Geranylgeranylacetone, Tetraprenylacetone

>  <Target> (513)
HSP (HSP90)

>  <Form> (513)
Isoprenoids

>  <CAS> (513)
6809-52-5

>  <URL> (513)
http://selleckchem.com/products/teprenone.html

$$$$
S5012 Octenidine Dihydrochloride.cdx
csChFnd80/02122510012D

 42 41  0  0  0  0  0  0  0  0999 V2000
   12.6204    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6204    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4079    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8328    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4079    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0452    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2577    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4701    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6825    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8950    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1074    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3198    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5323    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7447    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9571    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1696    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9571    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3820    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1696    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3820    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5945    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8069    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8069    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0193    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0193    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2318    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2318    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4442    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4442    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   25.4342    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
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  3  6  2  0  0  0  0
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  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 16 18  1  0  0  0  0
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 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
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 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (514)
2103

>  <Formula> (514)
C36H64Cl2N4

>  <MolWeight> (514)
623.82616

>  <Cat> (514)
S5012

>  <Name> (514)
Octenidine Dihydrochloride

>  <Synonyms> (514)
N/A

>  <Target> (514)
Bacterial

>  <Form> (514)
Dihydrochloride

>  <CAS> (514)
70775-75-6

>  <URL> (514)
http://selleckchem.com/products/octenidine-ihydrochloride.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/02122510012D

 29 29  0  0  0  0  0  0  0  0999 V2000
   22.1836    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9712    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1836    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3960    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7587    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5463    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3339    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.8468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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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
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 14 21  1  0  0  0  0
 14 11  1  0  0  0  0
  7  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (515)
2106

>  <Formula> (515)
C21H27Cl3N2O3

>  <MolWeight> (515)
461.80968

>  <Cat> (515)
S4849

>  <Name> (515)
Levocetirizine Dihydrochloride

>  <Synonyms> (515)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (515)
Histamine Receptor

>  <Form> (515)
dihydrochloride

>  <CAS> (515)
130018-87-0

>  <URL> (515)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/02122510012D

 45 49  0  0  0  0  0  0  0  0999 V2000
   12.3119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    2.8000    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
    7.4622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    6.3000    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
    5.0373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.8000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.6746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8249    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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 20 14  2  0  0  0  0
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 25 12  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 17 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 34  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 28 42  1  0  0  0  0
 34 45  2  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (516)
2158

>  <Formula> (516)
C34H38N3O7P

>  <MolWeight> (516)
631.655181

>  <Cat> (516)
S4977

>  <Name> (516)
Efonidipine

>  <Synonyms> (516)
NZ-105

>  <Target> (516)
Calcium Channel

>  <Form> (516)
free base

>  <CAS> (516)
111011-63-3

>  <URL> (516)
http://selleckchem.com/products/efonidipine.html

$$$$
Ulipristal acetate.cdx
csChFnd80/02122510012D

 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
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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> (517)
2186

>  <Formula> (517)
C30H37NO4

>  <MolWeight> (517)
475.61908

>  <Cat> (517)
S3081

>  <Name> (517)
Ulipristal Acetate (CDB 2914)

>  <Synonyms> (517)
HRP 2000, RU 44675

>  <Target> (517)
Estrogen/progestogen Receptor

>  <Form> (517)
free base

>  <CAS> (517)
126784-99-4

>  <URL> (517)
http://selleckchem.com/products/ulipristal.html

$$$$
ACY-1215.cdx
csChFnd80/02122510012D

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 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  9  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (518)
2199

>  <Formula> (518)
C24H27N5O3

>  <MolWeight> (518)
433.50288

>  <Cat> (518)
S8001

>  <Name> (518)
Ricolinostat (ACY-1215)

>  <Synonyms> (518)
Rocilinostat

>  <Target> (518)
Apoptosis related,HDAC

>  <Form> (518)
free base

>  <CAS> (518)
1316214-52-4

>  <URL> (518)
http://selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
PQ 401.cdx
csChFnd80/02122510012D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0588    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8505    6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6363    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (519)
2200

>  <Formula> (519)
C18H16ClN3O2

>  <MolWeight> (519)
341.79154

>  <Cat> (519)
S8003

>  <Name> (519)
PQ 401

>  <Synonyms> (519)
N/A

>  <Target> (519)
IGF-1R

>  <Form> (519)
free base

>  <CAS> (519)
196868-63-0

>  <URL> (519)
http://selleckchem.com/products/pq-401.html

$$$$
Birinapant (TL32711).cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (520)
2206

>  <Formula> (520)
C42H56F2N8O6

>  <MolWeight> (520)
806.9408464

>  <Cat> (520)
S7015

>  <Name> (520)
Birinapant (TL32711)

>  <Synonyms> (520)
TL32711

>  <Target> (520)
Apoptosis related,HIV,IAP

>  <Form> (520)
free base

>  <CAS> (520)
1260251-31-7

>  <URL> (520)
http://selleckchem.com/products/birinapant-tl32711.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (521)
2208

>  <Formula> (521)
C25H32N4O7S

>  <MolWeight> (521)
532.60918

>  <Cat> (521)
S7049

>  <Name> (521)
Oprozomib (ONX 0912)

>  <Synonyms> (521)
PR-047

>  <Target> (521)
Proteasome

>  <Form> (521)
free base

>  <CAS> (521)
935888-69-0

>  <URL> (521)
http://selleckchem.com/products/oprozomib-onx-0912.html

$$$$
VX661.cdx
csChFnd80/02122510012D

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    5.8862    2.0968    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
 29 32  1  6  0  0  0
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 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (522)
2209

>  <Formula> (522)
C26H27F3N2O6

>  <MolWeight> (522)
520.4975896

>  <Cat> (522)
S7059

>  <Name> (522)
Tezacaftor?(VX-661)

>  <Synonyms> (522)
N/A

>  <Target> (522)
CFTR

>  <Form> (522)
free base

>  <CAS> (522)
1152311-62-0

>  <URL> (522)
http://selleckchem.com/products/vx-661.html

$$$$
(+)-JQ1.cdx
csChFnd80/02122510012D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.9352    9.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    8.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    7.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1573    4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545    4.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    7.2634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    5.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3568    2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    3.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    8.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2693    8.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667    6.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6391    8.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6266    9.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7375    7.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  3  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
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 10  4  1  0  0  0  0
  2 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 17 18  2  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 10 24  1  6  0  0  0
M  END
>  <Mol_ID> (523)
2210

>  <Formula> (523)
C23H25ClN4O2S

>  <MolWeight> (523)
456.9882

>  <Cat> (523)
S7110

>  <Name> (523)
(+)-JQ1

>  <Synonyms> (523)
N/A

>  <Target> (523)
Autophagy,Epigenetic Reader Domain,NSD,Target Protein Ligand

>  <Form> (523)
free base

>  <CAS> (523)
1268524-70-4

>  <URL> (523)
http://selleckchem.com/products/jq1.html

$$$$
GSK J4 HCL.cdx
csChFnd80/02122510012D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.9570    4.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6930    2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0956    3.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    5.1221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015    5.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    0.6909    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
    5.4041    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9972    6.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    6.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0845    7.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3809    8.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    8.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    7.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4796    7.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1881    6.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5886    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2795    7.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5705    8.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1737    8.7841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751    9.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    9.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    8.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901    8.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    7.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    9.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3365    3.1160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  3  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
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 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (524)
2211

>  <Formula> (524)
C24H28ClN5O2

>  <MolWeight> (524)
453.96442

>  <Cat> (524)
S7070

>  <Name> (524)
GSK J4 HCl (GSKJ4 HCl)

>  <Synonyms> (524)
N/A

>  <Target> (524)
Histone Demethylase,JMJD

>  <Form> (524)
Hydrochloride

>  <CAS> (524)
1797983-09-5

>  <URL> (524)
http://selleckchem.com/products/gsk-j4-hcl.html

$$$$
STATTIC.cdx
csChFnd80/02122510012D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    3.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (525)
2212

>  <Formula> (525)
C8H5NO4S

>  <MolWeight> (525)
211.1946

>  <Cat> (525)
S7024

>  <Name> (525)
Stattic

>  <Synonyms> (525)
N/A

>  <Target> (525)
Apoptosis related,STAT

>  <Form> (525)
free base

>  <CAS> (525)
19983-44-9

>  <URL> (525)
http://selleckchem.com/products/stattic.html

$$$$
(-)-Blebbistatin.cdx
csChFnd80/02122510012D

 22 25  0  0  0  0  0  0  0  0999 V2000
    7.8947    2.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788    2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7764    1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4877    0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015    1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    4.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    3.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    6.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    6.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    5.7596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8534    3.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4007    3.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2158    5.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    7.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
 12  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (526)
2215

>  <Formula> (526)
C18H16N2O2

>  <MolWeight> (526)
292.33184

>  <Cat> (526)
S7099

>  <Name> (526)
(-)-Blebbistatin

>  <Synonyms> (526)
(S)-(-)-Blebbistatin

>  <Target> (526)
ATPase

>  <Form> (526)
free base

>  <CAS> (526)
856925-71-8

>  <URL> (526)
http://selleckchem.com/products/blebbistatin.html

$$$$
AZD 2461.cdx
csChFnd80/02122510012D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (527)
2216

>  <Formula> (527)
C22H22FN3O3

>  <MolWeight> (527)
395.4267832

>  <Cat> (527)
S7029

>  <Name> (527)
AZD2461

>  <Synonyms> (527)
N/A

>  <Target> (527)
PARP

>  <Form> (527)
free base

>  <CAS> (527)
1174043-16-3

>  <URL> (527)
http://selleckchem.com/products/azd2461.html

$$$$
Embelin.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (528)
2217

>  <Formula> (528)
C17H26O4

>  <MolWeight> (528)
294.38594

>  <Cat> (528)
S7025

>  <Name> (528)
Embelin

>  <Synonyms> (528)
Embelic Acid, NSC 91874

>  <Target> (528)
Antineoplastic and Immunosuppressive Antibiotics,IAP

>  <Form> (528)
free base

>  <CAS> (528)
550-24-3

>  <URL> (528)
http://selleckchem.com/products/embelin.html

$$$$
untitled.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (529)
2223

>  <Formula> (529)
C19H12F4N4O2

>  <MolWeight> (529)
404.3177928

>  <Cat> (529)
S6005

>  <Name> (529)
VX-702

>  <Synonyms> (529)
N/A

>  <Target> (529)
p38 MAPK

>  <Form> (529)
free base

>  <CAS> (529)
745833-23-2

>  <URL> (529)
http://selleckchem.com/products/VX-702.html

$$$$
P22077.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (530)
2224

>  <Formula> (530)
C12H7F2NO3S2

>  <MolWeight> (530)
315.3156864

>  <Cat> (530)
S7133

>  <Name> (530)
P22077

>  <Synonyms> (530)
N/A

>  <Target> (530)
DUB

>  <Form> (530)
free base

>  <CAS> (530)
1247819-59-5

>  <URL> (530)
http://selleckchem.com/products/p22077.html

$$$$
PR-619.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (531)
2225

>  <Formula> (531)
C7H5N5S2

>  <MolWeight> (531)
223.2781

>  <Cat> (531)
S7130

>  <Name> (531)
PR-619

>  <Synonyms> (531)
N/A

>  <Target> (531)
Autophagy,DUB

>  <Form> (531)
free base

>  <CAS> (531)
2645-32-1

>  <URL> (531)
http://selleckchem.com/products/pr-619.html

$$$$
GDC-0152.cdx
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M  END
>  <Mol_ID> (532)
2229

>  <Formula> (532)
C25H34N6O3S

>  <MolWeight> (532)
498.64086

>  <Cat> (532)
S7010

>  <Name> (532)
GDC-0152

>  <Synonyms> (532)
N/A

>  <Target> (532)
IAP

>  <Form> (532)
free base

>  <CAS> (532)
873652-48-3

>  <URL> (532)
http://selleckchem.com/products/gdc-0152.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (533)
2249

>  <Formula> (533)
C18H23N5NaO8P

>  <MolWeight> (533)
491.367451

>  <Cat> (533)
S7858

>  <Name> (533)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (533)
dbcAMP

>  <Target> (533)
PDE,PKA

>  <Form> (533)
sodium salt

>  <CAS> (533)
16980-89-5

>  <URL> (533)
http://selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
Oltipraz.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (534)
2258

>  <Formula> (534)
C8H6N2S3

>  <MolWeight> (534)
226.34164

>  <Cat> (534)
S7864

>  <Name> (534)
Oltipraz

>  <Synonyms> (534)
N/A

>  <Target> (534)
Nrf2

>  <Form> (534)
free base

>  <CAS> (534)
64224-21-1

>  <URL> (534)
http://selleckchem.com/products/oltipraz.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (535)
2262

>  <Formula> (535)
C24H28N8O2

>  <MolWeight> (535)
460.53152

>  <Cat> (535)
S7103

>  <Name> (535)
Taselisib (GDC 0032)

>  <Synonyms> (535)
RG7604

>  <Target> (535)
PI3K

>  <Form> (535)
free base

>  <CAS> (535)
1282512-48-4

>  <URL> (535)
http://selleckchem.com/products/gdc-0032.html

$$$$
SB239063.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (536)
2275

>  <Formula> (536)
C20H21FN4O2

>  <MolWeight> (536)
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>  <Cat> (536)
S7741

>  <Name> (536)
SB239063

>  <Synonyms> (536)
N/A

>  <Target> (536)
p38 MAPK

>  <Form> (536)
free base

>  <CAS> (536)
193551-21-2

>  <URL> (536)
http://selleckchem.com/products/sb239063.html

$$$$
ONC201.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (537)
2283

>  <Formula> (537)
C24H26N4O

>  <MolWeight> (537)
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>  <Cat> (537)
S7963

>  <Name> (537)
TIC10 (ONC201)

>  <Synonyms> (537)
ONC201

>  <Target> (537)
Akt,Apoptosis related,ERK,TNF-alpha

>  <Form> (537)
free base

>  <CAS> (537)
1616632-77-9

>  <URL> (537)
http://selleckchem.com/products/tic-10.html

$$$$
Bromosporine.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (538)
2313

>  <Formula> (538)
C17H20N6O4S

>  <MolWeight> (538)
404.4435

>  <Cat> (538)
S7233

>  <Name> (538)
Bromosporine

>  <Synonyms> (538)
N/A

>  <Target> (538)
Epigenetic Reader Domain

>  <Form> (538)
free base

>  <CAS> (538)
1619994-69-2

>  <URL> (538)
http://selleckchem.com/products/bromosporine.html

$$$$
NSC319726.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (539)
2315

>  <Formula> (539)
C11H14N4S

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234.32066

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S7149

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NSC 319726

>  <Synonyms> (539)
N/A

>  <Target> (539)
p53

>  <Form> (539)
free base

>  <CAS> (539)
71555-25-4

>  <URL> (539)
http://selleckchem.com/products/nsc319726.html

$$$$
SKI II (SphK-I2).cdx
csChFnd80/02122510012D

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>  <Mol_ID> (540)
2318

>  <Formula> (540)
C15H11ClN2OS

>  <MolWeight> (540)
302.77864

>  <Cat> (540)
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>  <Name> (540)
SKI II

>  <Synonyms> (540)
SphK-I2

>  <Target> (540)
SPHK

>  <Form> (540)
free base

>  <CAS> (540)
312636-16-1

>  <URL> (540)
http://selleckchem.com/products/ski-ii.html

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/02122510012D

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2319

>  <Formula> (541)
C17H15BrF2N4O3

>  <MolWeight> (541)
441.2268064

>  <Cat> (541)
S7007

>  <Name> (541)
Binimetinib (MEK162)

>  <Synonyms> (541)
ARRY-162,ARRY-438162

>  <Target> (541)
Apoptosis related,Autophagy,MEK

>  <Form> (541)
free base

>  <CAS> (541)
606143-89-9

>  <URL> (541)
http://selleckchem.com/products/mek162.html

$$$$
brefeldin A.cdx
csChFnd80/02122510012D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5129    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    3.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    2.4930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6870    4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    1.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4292    2.1606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3560    3.5587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.7815    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440    2.9724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6630    4.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    0.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9421    3.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    0.7778    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  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
 16 12  1  0  0  0  0
  3 17  1  1  0  0  0
  5 18  2  0  0  0  0
 12 19  1  1  0  0  0
 10 20  1  6  0  0  0
 15 21  1  6  0  0  0
 11 22  1  6  0  0  0
M  END
>  <Mol_ID> (542)
2320

>  <Formula> (542)
C16H24O4

>  <MolWeight> (542)
280.35936

>  <Cat> (542)
S7046

>  <Name> (542)
Brefeldin A

>  <Synonyms> (542)
BFA, Cyanein, Decumbin

>  <Target> (542)
Antibiotics,Apoptosis related,ATPase,Autophagy,CRISPR/Cas9,Mitophagy

>  <Form> (542)
free base

>  <CAS> (542)
20350-15-6

>  <URL> (542)
http://selleckchem.com/products/brefeldin-a.html

$$$$
SC144.cdx
csChFnd80/02122510012D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0398   10.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   10.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    9.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   12.1114    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668    4.8850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  4  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  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (543)
2323

>  <Formula> (543)
C16H11FN6O

>  <MolWeight> (543)
322.2965432

>  <Cat> (543)
S7124

>  <Name> (543)
SC144

>  <Synonyms> (543)
N/A

>  <Target> (543)
P-gp

>  <Form> (543)
free base

>  <CAS> (543)
895158-95-9

>  <URL> (543)
http://selleckchem.com/products/sc144.html

$$$$
GSK525762 (I-BET-762).cdx
csChFnd80/02122510012D

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.9828    8.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (544)
2325

>  <Formula> (544)
C22H22ClN5O2

>  <MolWeight> (544)
423.89538

>  <Cat> (544)
S7189

>  <Name> (544)
Molibresib (I-BET-762)

>  <Synonyms> (544)
GSK525762, GSK525762A

>  <Target> (544)
Epigenetic Reader Domain

>  <Form> (544)
free base

>  <CAS> (544)
1260907-17-2

>  <URL> (544)
http://selleckchem.com/products/i-bet-762.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/02122510012D

 22 25  0  0  0  0  0  0  0  0999 V2000
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 13 16  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (545)
2329

>  <Formula> (545)
C17H13N5

>  <MolWeight> (545)
287.31862

>  <Cat> (545)
S7223

>  <Name> (545)
RepSox (E-616452)

>  <Synonyms> (545)
SJN 2511,ALK5 Inhibitor II

>  <Target> (545)
TGF-beta/Smad

>  <Form> (545)
free base

>  <CAS> (545)
446859-33-2

>  <URL> (545)
http://selleckchem.com/products/repsox.html

$$$$
RGFP966.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (546)
2330

>  <Formula> (546)
C21H19FN4O

>  <MolWeight> (546)
362.4001632

>  <Cat> (546)
S7229

>  <Name> (546)
RGFP966

>  <Synonyms> (546)
N/A

>  <Target> (546)
HDAC

>  <Form> (546)
free base

>  <CAS> (546)
1396841-57-8

>  <URL> (546)
http://selleckchem.com/products/rgfp966.html

$$$$
AZD2858.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (547)
2332

>  <Formula> (547)
C21H23N7O3S

>  <MolWeight> (547)
453.51742

>  <Cat> (547)
S7253

>  <Name> (547)
AZD2858

>  <Synonyms> (547)
N/A

>  <Target> (547)
GSK-3

>  <Form> (547)
free base

>  <CAS> (547)
486424-20-8

>  <URL> (547)
http://selleckchem.com/products/azd2858.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (548)
2333

>  <Formula> (548)
C15H14O3

>  <MolWeight> (548)
242.26986

>  <Cat> (548)
S7261

>  <Name> (548)
Beta-Lapachone

>  <Synonyms> (548)
¦Â-Lapachone, ARQ-501

>  <Target> (548)
Topoisomerase

>  <Form> (548)
free base

>  <CAS> (548)
4707-32-8

>  <URL> (548)
http://selleckchem.com/products/beta-lapachone.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (549)
2336

>  <Formula> (549)
C26H27N5O5S2

>  <MolWeight> (549)
553.65308

>  <Cat> (549)
S7207

>  <Name> (549)
Bisindolylmaleimide IX (Ro 31-8220 Mesylate)

>  <Synonyms> (549)
Bisindolylmaleimide IX Mesylate

>  <Target> (549)
PKC

>  <Form> (549)
Mesylate

>  <CAS> (549)
138489-18-6

>  <URL> (549)
http://selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
SGI-1027.cdx
csChFnd80/02122510012D

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 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (550)
2339

>  <Formula> (550)
C27H23N7O

>  <MolWeight> (550)
461.51782

>  <Cat> (550)
S7276

>  <Name> (550)
SGI-1027

>  <Synonyms> (550)
DNA Methyltransferase Inhibitor II

>  <Target> (550)
Apoptosis related,DNA Methyltransferase

>  <Form> (550)
free base

>  <CAS> (550)
1020149-73-8

>  <URL> (550)
http://selleckchem.com/products/sgi-1027.html

$$$$
Golgicide A.cdx
csChFnd80/02122510012D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    5.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    3.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    5.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 12 22  1  1  0  0  0
 11 23  1  1  0  0  0
M  END
>  <Mol_ID> (551)
2341

>  <Formula> (551)
C17H14F2N2

>  <MolWeight> (551)
284.3032664

>  <Cat> (551)
S7266

>  <Name> (551)
Golgicide A

>  <Synonyms> (551)
N/A

>  <Target> (551)
ATPase

>  <Form> (551)
free base

>  <CAS> (551)
1139889-93-2

>  <URL> (551)
http://selleckchem.com/products/golgicide-a.html

$$$$
CO-1686(AVL-301).cdx
csChFnd80/02122510012D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    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
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 N   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    6.3000    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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 O   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   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4 12  1  0  0  0  0
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 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
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 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 14  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (552)
2342

>  <Formula> (552)
C27H28F3N7O3

>  <MolWeight> (552)
555.5515296

>  <Cat> (552)
S7284

>  <Name> (552)
Rociletinib (CO-1686)

>  <Synonyms> (552)
AVL-301

>  <Target> (552)
EGFR

>  <Form> (552)
free base

>  <CAS> (552)
1374640-70-6

>  <URL> (552)
http://selleckchem.com/products/co-1686.html

$$$$
KPT-185.cdx
csChFnd80/02122510012D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3626    6.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932    5.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7549    7.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9806    6.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0342    4.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 16 18  1  0  0  0  0
 16 15  1  0  0  0  0
 18 19  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (553)
2344

>  <Formula> (553)
C16H16F3N3O3

>  <MolWeight> (553)
355.3117496

>  <Cat> (553)
S7125

>  <Name> (553)
KPT-185

>  <Synonyms> (553)
N/A

>  <Target> (553)
CRM1

>  <Form> (553)
free base

>  <CAS> (553)
1333151-73-7

>  <URL> (553)
http://selleckchem.com/products/kpt-185.html

$$$$
KPT-276.cdx
csChFnd80/02122510012D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3411    5.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3626    7.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7932    6.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8429    6.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7240    7.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6360    8.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9364    8.6294    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0763    7.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 11  7  2  0  0  0  0
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 10 20  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (554)
2345

>  <Formula> (554)
C16H10F8N4O

>  <MolWeight> (554)
426.2640256

>  <Cat> (554)
S7251

>  <Name> (554)
KPT-276

>  <Synonyms> (554)
N/A

>  <Target> (554)
CRM1

>  <Form> (554)
free base

>  <CAS> (554)
1421919-75-6

>  <URL> (554)
http://selleckchem.com/products/kpt-276.html

$$$$
Skepinone-L.cdx
csChFnd80/02122510012D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.8858    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3045    2.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0655    3.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5947    5.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9982    5.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6142    2.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9436    2.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2493    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2228    5.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    5.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5736    3.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2035    2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1970    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5634    1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9434    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9496    4.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5524    0.7625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8498    2.0548    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  2  0  0  0  0
  2  8  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
  4 15  2  0  0  0  0
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  3 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
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 14 17  1  0  0  0  0
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 25 26  2  0  0  0  0
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 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
 23 24  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <Mol_ID> (555)
2346

>  <Formula> (555)
C24H21F2NO4

>  <MolWeight> (555)
425.4246464

>  <Cat> (555)
S7214

>  <Name> (555)
Skepinone-L

>  <Synonyms> (555)
CBS3830

>  <Target> (555)
p38 MAPK

>  <Form> (555)
free base

>  <CAS> (555)
1221485-83-1

>  <URL> (555)
http://selleckchem.com/products/skepinone-l.html

$$$$
aminacrine.cdx
csChFnd80/02122510012D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.8275    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6324    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4372    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (556)
2348

>  <Formula> (556)
C13H10N2

>  <MolWeight> (556)
194.2319

>  <Cat> (556)
S4303

>  <Name> (556)
9-Aminoacridine

>  <Synonyms> (556)
Aminacrine

>  <Target> (556)
Anti-infection

>  <Form> (556)
free base

>  <CAS> (556)
90-45-9

>  <URL> (556)
http://www.selleckchem.com/products/9-aminoacridine.html

$$$$
bendroflumethiazide.cdx
csChFnd80/02122510012D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.9450    2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    3.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    1.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    1.5192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    4.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    4.3198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628    2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4033    2.2422    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4630    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4024    3.5985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808    5.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0583    1.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8202    3.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0718    4.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2742    3.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  2  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (557)
2351

>  <Formula> (557)
C15H14F3N3O4S2

>  <MolWeight> (557)
421.4145696

>  <Cat> (557)
S4387

>  <Name> (557)
Bendroflumethiazide

>  <Synonyms> (557)
Bendrofluazide

>  <Target> (557)
Others

>  <Form> (557)
sulfonamide 

>  <CAS> (557)
73-48-3

>  <URL> (557)
http://selleckchem.com/products/bendroflumethiazide.html

$$$$
clofoctol.cdx
csChFnd80/02122510012D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.1621    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    7.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    7.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    7.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    9.0253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    4.8180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    9.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
  6 16  1  0  0  0  0
  3 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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (558)
2360

>  <Formula> (558)
C21H26Cl2O

>  <MolWeight> (558)
365.33654

>  <Cat> (558)
S4394

>  <Name> (558)
Clofoctol

>  <Synonyms> (558)
N/A

>  <Target> (558)
Others

>  <Form> (558)
Free Base

>  <CAS> (558)
37693-01-9

>  <URL> (558)
http://www.selleckchem.com/products/clofoctol.html

$$$$
DicycloMine Hydrochloride.cdx
csChFnd80/02122510012D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    3.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2605    4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0366    4.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (559)
2361

>  <Formula> (559)
C19H36ClNO2

>  <MolWeight> (559)
345.94764

>  <Cat> (559)
S4373

>  <Name> (559)
Dicyclomine HCl

>  <Synonyms> (559)
Dicycloverine HCl

>  <Target> (559)
Others

>  <Form> (559)
Hydrochloride

>  <CAS> (559)
67-92-5

>  <URL> (559)
http://www.selleckchem.com/products/dicyclomine-hcl.html

$$$$
isoetharine mesylate.cdx
csChFnd80/02122510012D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.1000    7.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    7.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.6601    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    5.4477    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  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
 10 12  1  0  0  0  0
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M  END
>  <Mol_ID> (560)
2367

>  <Formula> (560)
C14H25NO6S

>  <MolWeight> (560)
335.4164

>  <Cat> (560)
S4330

>  <Name> (560)
Isoetharine Mesylate

>  <Synonyms> (560)
N/A

>  <Target> (560)
Others

>  <Form> (560)
mesylate

>  <CAS> (560)
7279-75-6

>  <URL> (560)
http://www.selleckchem.com/products/isoetharine-mesylate.html

$$$$
mesoridazine besylate.cdx
csChFnd80/02122510012D

 36 39  0  0  0  0  0  0  0  0999 V2000
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 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
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 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 31 33  1  0  0  0  0
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 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  END
>  <Mol_ID> (561)
2371

>  <Formula> (561)
C27H32N2O4S3

>  <MolWeight> (561)
544.74898

>  <Cat> (561)
S4334

>  <Name> (561)
Mesoridazine Besylate

>  <Synonyms> (561)
N/A

>  <Target> (561)
Others

>  <Form> (561)
besylate

>  <CAS> (561)
32672-69-8

>  <URL> (561)
http://www.selleckchem.com/products/mesoridazine-besylate.html

$$$$
metaraminol bitartrate.cdx
csChFnd80/02122510012D

 22 21  0  0  0  0  0  0  0  0999 V2000
    3.6458    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    7.7073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8582    9.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4750    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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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
  8 11  1  1  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  1  6  0  0  0
 15 22  1  6  0  0  0
M  END
>  <Mol_ID> (562)
2373

>  <Formula> (562)
C13H19NO8

>  <MolWeight> (562)
317.29186

>  <Cat> (562)
S4336

>  <Name> (562)
Metaraminol Bitartrate

>  <Synonyms> (562)
Metaradrine Bitartrate

>  <Target> (562)
Others

>  <Form> (562)
bitartrate

>  <CAS> (562)
33402-03-8

>  <URL> (562)
http://www.selleckchem.com/products/metaraminol-bitartrate.html

$$$$
terfenadine.cdx
csChFnd80/02122510012D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.5000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.7751    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 18 12  1  0  0  0  0
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 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 23 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 23  1  0  0  0  0
M  END
>  <Mol_ID> (563)
2389

>  <Formula> (563)
C32H41NO2

>  <MolWeight> (563)
471.67344

>  <Cat> (563)
S4353

>  <Name> (563)
Terfenadine

>  <Synonyms> (563)
N/A

>  <Target> (563)
Calcium Channel,Caspase,Histamine Receptor,NCX,Potassium Channel

>  <Form> (563)
Free Base

>  <CAS> (563)
50679-08-8

>  <URL> (563)
http://www.selleckchem.com/products/terfenadine.html

$$$$
IOWH 032.cdx
csChFnd80/02122510012D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    6.0622    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (564)
2392

>  <Formula> (564)
C22H15Br2N3O4

>  <MolWeight> (564)
545.1802

>  <Cat> (564)
S7329

>  <Name> (564)
IOWH032

>  <Synonyms> (564)
N/A

>  <Target> (564)
CFTR

>  <Form> (564)
free base

>  <CAS> (564)
1191252-49-9

>  <URL> (564)
http://selleckchem.com/products/iowh032.html

$$$$
Tasisulam (LY573636).cdx
csChFnd80/02122510012D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (565)
2399

>  <Formula> (565)
C11H6BrCl2NO3S2

>  <MolWeight> (565)
415.11024

>  <Cat> (565)
S7326

>  <Name> (565)
Tasisulam

>  <Synonyms> (565)
LY573636

>  <Target> (565)
Caspase

>  <Form> (565)
free base

>  <CAS> (565)
519055-62-0

>  <URL> (565)
http://selleckchem.com/products/tasisulam.html

$$$$
JIB04 (NSC693627).cdx
csChFnd80/02122510012D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
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 21 22  2  0  0  0  0
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 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (566)
2402

>  <Formula> (566)
C17H13ClN4

>  <MolWeight> (566)
308.76492

>  <Cat> (566)
S7281

>  <Name> (566)
JIB-04

>  <Synonyms> (566)
NSC 693627

>  <Target> (566)
Apoptosis related,Histone Demethylase,JMJD

>  <Form> (566)
free base

>  <CAS> (566)
199596-05-9

>  <URL> (566)
http://selleckchem.com/products/jib-04.html

$$$$
AVL-292.cdx
csChFnd80/02122510012D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (567)
2404

>  <Formula> (567)
C22H22FN5O3

>  <MolWeight> (567)
423.4401832

>  <Cat> (567)
S7173

>  <Name> (567)
Spebrutinib (CC-292)

>  <Synonyms> (567)
AVL-292

>  <Target> (567)
BTK

>  <Form> (567)
free base

>  <CAS> (567)
1202757-89-8

>  <URL> (567)
http://selleckchem.com/products/avl-292.html

$$$$
Sorafenib.cdx
csChFnd80/02122510012D

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.1320    7.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3445    8.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (568)
2410

>  <Formula> (568)
C21H16ClF3N4O3

>  <MolWeight> (568)
464.8249496

>  <Cat> (568)
S7397

>  <Name> (568)
Sorafenib (BAY 43-9006)

>  <Synonyms> (568)
NSC-724772,BAY 43-9006

>  <Target> (568)
Apoptosis related,Autophagy,Ferroptosis,FLT3,PDGFR,Raf,VEGFR

>  <Form> (568)
Free Base

>  <CAS> (568)
284461-73-0

>  <URL> (568)
http://selleckchem.com/products/sorafenib.html

$$$$
RG2833 (RGFP109).cdx
csChFnd80/02122510012D

 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
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S7292

>  <Name> (569)
RG2833 (RGFP109)

>  <Synonyms> (569)
N/A

>  <Target> (569)
HDAC

>  <Form> (569)
free base

>  <CAS> (569)
1215493-56-3

>  <URL> (569)
http://selleckchem.com/products/rg2833-rgfp109.html

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>  <Mol_ID> (570)
2412

>  <Formula> (570)
C21H21ClF3N7O3S

>  <MolWeight> (570)
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>  <Cat> (570)
S7357

>  <Name> (570)
PF-562271 HCl

>  <Synonyms> (570)
N/A

>  <Target> (570)
CDK,FAK,Pyk2

>  <Form> (570)
Hydrochloride

>  <CAS> (570)
939791-41-0

>  <URL> (570)
http://selleckchem.com/products/pf-562271-hcl.html

$$$$
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>  <Mol_ID> (571)
2413

>  <Formula> (571)
C25H23N3O4S

>  <MolWeight> (571)
461.53282

>  <Cat> (571)
S7316

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STF-118804

>  <Synonyms> (571)
N/A

>  <Target> (571)
NAMPT

>  <Form> (571)
free base

>  <CAS> (571)
894187-61-2

>  <URL> (571)
http://selleckchem.com/products/stf-118804.html

$$$$
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>  <Formula> (572)
C17H11F6N7O

>  <MolWeight> (572)
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>  <Cat> (572)
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>  <Name> (572)
Selinexor (KPT-330)

>  <Synonyms> (572)
ATG-010

>  <Target> (572)
CRM1

>  <Form> (572)
free base

>  <CAS> (572)
1393477-72-9

>  <URL> (572)
http://selleckchem.com/products/kpt-330.html

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N/A

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p97

>  <Form> (573)
free base

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1418013-75-8

>  <URL> (573)
http://selleckchem.com/products/nms-873.html

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/02122510012D

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Caffeic Acid Phenethyl Ester

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CAPE, Phenylethyl Caffeate

>  <Target> (574)
NF-¦ÊB

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free base

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104594-70-9

>  <URL> (574)
http://selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
AZ20.cdx
csChFnd80/02122510012D

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N/A

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ATM/ATR

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free base

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1233339-22-4

>  <URL> (575)
http://selleckchem.com/products/az20.html

$$$$
CNX-774.cdx
csChFnd80/02122510012D

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BTK

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free base

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1202759-32-7

>  <URL> (576)
http://selleckchem.com/products/cnx-774.html

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C24H25N5O3S

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Berzosertib (VE-822)

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VX970, M6620

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ATM/ATR

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free base

>  <CAS> (577)
1232416-25-9

>  <URL> (577)
http://selleckchem.com/products/ve-822.html

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C23H21FN6O

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GSK2656157

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N/A

>  <Target> (578)
Apoptosis related,Autophagy,PERK

>  <Form> (578)
free base

>  <CAS> (578)
1337532-29-2

>  <URL> (578)
http://selleckchem.com/products/gsk2656157.html

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MK8745.cdx
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>  <Mol_ID> (579)
2432

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C20H19ClFN5OS

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S7065

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MK-8745

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N/A

>  <Target> (579)
Aurora Kinase

>  <Form> (579)
free base

>  <CAS> (579)
885325-71-3

>  <URL> (579)
http://selleckchem.com/products/mk-8745.html

$$$$
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csChFnd80/02122510012D

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>  <Mol_ID> (580)
2433

>  <Formula> (580)
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>  <MolWeight> (580)
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ZLN005

>  <Synonyms> (580)
N/A

>  <Target> (580)
PGC-1¦Á

>  <Form> (580)
free base

>  <CAS> (580)
49671-76-3

>  <URL> (580)
http://selleckchem.com/products/ZLN005.html

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2435

>  <Formula> (581)
C25H30N2O5

>  <MolWeight> (581)
438.5161

>  <Cat> (581)
S7399

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FLI-06

>  <Synonyms> (581)
N/A

>  <Target> (581)
Notch

>  <Form> (581)
free base

>  <CAS> (581)
313967-18-9

>  <URL> (581)
http://selleckchem.com/products/fli-06.html

$$$$
LEE011-2.cdx
csChFnd80/02122510012D

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2436

>  <Formula> (582)
C23H30N8O

>  <MolWeight> (582)
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S7440

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Ribociclib (LEE011)

>  <Synonyms> (582)
N/A

>  <Target> (582)
CDK

>  <Form> (582)
free base

>  <CAS> (582)
1211441-98-3

>  <URL> (582)
http://selleckchem.com/products/lee011.html

$$$$
LM-3230 NH125.cdx
csChFnd80/02122510012D

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2443

>  <Formula> (583)
C27H45IN2

>  <MolWeight> (583)
524.56407

>  <Cat> (583)
S7436

>  <Name> (583)
NH125

>  <Synonyms> (583)
N/A

>  <Target> (583)
CaMK

>  <Form> (583)
iodide

>  <CAS> (583)
278603-08-0

>  <URL> (583)
http://selleckchem.com/products/nh125.html

$$$$
NSC697923.cdx
csChFnd80/02122510012D

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2444

>  <Formula> (584)
C11H9NO5S

>  <MolWeight> (584)
267.25786

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S7142

>  <Name> (584)
NSC697923

>  <Synonyms> (584)
N/A

>  <Target> (584)
E2 conjugating

>  <Form> (584)
free base

>  <CAS> (584)
343351-67-7

>  <URL> (584)
http://selleckchem.com/products/nsc697923.html

$$$$
LM-3264 Triapine.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (585)
2448

>  <Formula> (585)
C7H9N5S

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>  <Name> (585)
Triapine

>  <Synonyms> (585)
3-AP

>  <Target> (585)
DNA/RNA Synthesis,RNR

>  <Form> (585)
free base

>  <CAS> (585)
200933-27-3

>  <URL> (585)
http://selleckchem.com/products/triapine.html

$$$$
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csChFnd80/02122510012D

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1-Akp

>  <Target> (586)
GSK-3

>  <Form> (586)
free base

>  <CAS> (586)
676596-65-9

>  <URL> (586)
http://selleckchem.com/products/1-azakenpaullone.html

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>  <Formula> (587)
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>  <Cat> (587)
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>  <Name> (587)
4E1RCat

>  <Synonyms> (587)
N/A

>  <Target> (587)
eIF

>  <Form> (587)
free base

>  <CAS> (587)
328998-25-0

>  <URL> (587)
http://selleckchem.com/products/4e1rcat.html

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>  <Formula> (588)
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>  <Name> (588)
FPH1 (BRD-6125)

>  <Synonyms> (588)
N/A

>  <Target> (588)
Others

>  <Form> (588)
free base

>  <CAS> (588)
708219-39-0

>  <URL> (588)
http://selleckchem.com/products/fph1-brd-6125.html

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OTX015.cdx
csChFnd80/02122510012D

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>  <Formula> (589)
C25H22ClN5O2S

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>  <Target> (589)
Epigenetic Reader Domain,NSD

>  <Form> (589)
free base

>  <CAS> (589)
202590-98-5

>  <URL> (589)
http://selleckchem.com/products/otx015.html

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C19H23N3O3

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>  <Target> (590)
HDAC

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free base

>  <CAS> (590)
1403783-31-2

>  <URL> (590)
http://selleckchem.com/products/nexturastat-a.html

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csChFnd80/02122510012D

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M  END
>  <Mol_ID> (591)
2463

>  <Formula> (591)
C19H18ClN3O4

>  <MolWeight> (591)
387.81692

>  <Cat> (591)
S7458

>  <Name> (591)
VER-49009

>  <Synonyms> (591)
CCT0129397

>  <Target> (591)
HSP (HSP90)

>  <Form> (591)
free base

>  <CAS> (591)
940289-57-6

>  <URL> (591)
http://selleckchem.com/products/ver-49009.html

$$$$
GS-9973.cdx
csChFnd80/02122510012D

 31 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (592)
2464

>  <Formula> (592)
C23H21N7O

>  <MolWeight> (592)
411.45914

>  <Cat> (592)
S7523

>  <Name> (592)
Entospletinib (GS-9973)

>  <Synonyms> (592)
N/A

>  <Target> (592)
Syk

>  <Form> (592)
free base

>  <CAS> (592)
1229208-44-9

>  <URL> (592)
http://selleckchem.com/products/gs-9973.html

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/02122510012D

 25 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
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 14 15  1  0  0  0  0
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 18 12  1  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (593)
2465

>  <Formula> (593)
C17H22Cl2N2O3S

>  <MolWeight> (593)
405.33918

>  <Cat> (593)
S7333

>  <Name> (593)
K-Ras(G12C) inhibitor 6

>  <Synonyms> (593)
N/A

>  <Target> (593)
Ras

>  <Form> (593)
free base

>  <CAS> (593)
2060530-16-5

>  <URL> (593)
http://selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
DMH1.cdx
csChFnd80/02122510012D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.0496    5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  2  0  0  0  0
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  8  9  2  0  0  0  0
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M  END
>  <Mol_ID> (594)
2466

>  <Formula> (594)
C24H20N4O

>  <MolWeight> (594)
380.4418

>  <Cat> (594)
S7146

>  <Name> (594)
DMH1

>  <Synonyms> (594)
N/A

>  <Target> (594)
Autophagy,TGF-beta/Smad

>  <Form> (594)
free base

>  <CAS> (594)
1206711-16-1

>  <URL> (594)
http://selleckchem.com/products/dmh1.html

$$$$
LDN-212854.cdx
csChFnd80/02122510012D

 31 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (595)
2467

>  <Formula> (595)
C25H22N6

>  <MolWeight> (595)
406.48238

>  <Cat> (595)
S7147

>  <Name> (595)
LDN-212854

>  <Synonyms> (595)
BMP Inhibitor III

>  <Target> (595)
TGF-beta/Smad

>  <Form> (595)
free base

>  <CAS> (595)
1432597-26-6

>  <URL> (595)
http://selleckchem.com/products/ldn-212854.html

$$$$
LB 42708.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (596)
2468

>  <Formula> (596)
C30H27BrN4O2

>  <MolWeight> (596)
555.46498

>  <Cat> (596)
S7467

>  <Name> (596)
LB42708

>  <Synonyms> (596)
N/A

>  <Target> (596)
FTase,Transferase

>  <Form> (596)
free base

>  <CAS> (596)
226929-39-1

>  <URL> (596)
http://selleckchem.com/products/lb42708.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (597)
2470

>  <Formula> (597)
C15H26N2O5

>  <MolWeight> (597)
314.37734

>  <Cat> (597)
S7392

>  <Name> (597)
Loxistatin Acid (E-64C)

>  <Synonyms> (597)
NSC 694279, EP 475

>  <Target> (597)
COVID-19,Cysteine Protease

>  <Form> (597)
free base

>  <CAS> (597)
76684-89-4

>  <URL> (597)
http://selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
NMS-E973.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (598)
2473

>  <Formula> (598)
C22H22N4O7

>  <MolWeight> (598)
454.43268

>  <Cat> (598)
S7282

>  <Name> (598)
NMS-E973

>  <Synonyms> (598)
N/A

>  <Target> (598)
HSP (HSP90)

>  <Form> (598)
free base

>  <CAS> (598)
1253584-84-7

>  <URL> (598)
http://selleckchem.com/products/nms-e973.html

$$$$
LM-3282 MPI-0479605.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (599)
2478

>  <Formula> (599)
C22H29N7O

>  <MolWeight> (599)
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>  <Cat> (599)
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>  <Name> (599)
MPI-0479605

>  <Synonyms> (599)
N/A

>  <Target> (599)
MPS1

>  <Form> (599)
free base

>  <CAS> (599)
1246529-32-7

>  <URL> (599)
http://selleckchem.com/products/mpi-0479605.html

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LM-3086.cdx
csChFnd80/02122510012D

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2482

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>  <MolWeight> (600)
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>  <Synonyms> (600)
PFK-015

>  <Target> (600)
Autophagy,PFKFB

>  <Form> (600)
free base

>  <CAS> (600)
4382-63-2

>  <URL> (600)
http://selleckchem.com/products/pfk15.html

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GSK923295.cdx
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>  <Mol_ID> (601)
2484

>  <Formula> (601)
C32H38ClN5O4

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GSK923295

>  <Synonyms> (601)
N/A

>  <Target> (601)
Apoptosis related,Kinesin

>  <Form> (601)
free base

>  <CAS> (601)
1088965-37-0

>  <URL> (601)
http://selleckchem.com/products/gsk923295.html

$$$$
AZD9668.cdx
csChFnd80/02122510012D

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2496

>  <Formula> (602)
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>  <MolWeight> (602)
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>  <Name> (602)
Alvelestat (AZD9668)

>  <Synonyms> (602)
Avelestat

>  <Target> (602)
Serine Protease

>  <Form> (602)
free base

>  <CAS> (602)
848141-11-7

>  <URL> (602)
http://selleckchem.com/products/avelestat-azd9668.html

$$$$
Darapladib.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (603)
2497

>  <Formula> (603)
C36H38F4N4O2S

>  <MolWeight> (603)
666.7711328

>  <Cat> (603)
S7520

>  <Name> (603)
Darapladib (SB-480848)

>  <Synonyms> (603)
N/A

>  <Target> (603)
Phospholipase (e.g. PLA)

>  <Form> (603)
free base

>  <CAS> (603)
356057-34-6

>  <URL> (603)
http://selleckchem.com/products/darapladib-sb-480848.html

$$$$
PTC-209 HBr.cdx
csChFnd80/02122510012D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (604)
2502

>  <Formula> (604)
C17H14Br3N5OS

>  <MolWeight> (604)
576.10296

>  <Cat> (604)
S7539

>  <Name> (604)
PTC-209 HBr

>  <Synonyms> (604)
N/A

>  <Target> (604)
BMI-1

>  <Form> (604)
free base

>  <CAS> (604)
1217022-63-3

>  <URL> (604)
http://selleckchem.com/products/ptc-209-hbr.html

$$$$
PF-3758309.cdx
csChFnd80/02122510012D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (605)
2517

>  <Formula> (605)
C25H30N8OS

>  <MolWeight> (605)
490.6237

>  <Cat> (605)
S7094

>  <Name> (605)
PF-3758309

>  <Synonyms> (605)
PF-03758309

>  <Target> (605)
Apoptosis related,PAK

>  <Form> (605)
free base

>  <CAS> (605)
898044-15-0

>  <URL> (605)
http://selleckchem.com/products/pf-3758309.html

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/02122510012D

 36 37  0  0  0  0  0  0  0  0999 V2000
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 27 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 27  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 36  1  6  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (606)
2521

>  <Formula> (606)
C22H31Cl2N7O5

>  <MolWeight> (606)
544.43144

>  <Cat> (606)
S7417

>  <Name> (606)
Puromycin (CL13900) 2HCl

>  <Synonyms> (606)
N/A

>  <Target> (606)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Selection Antibiotics for Transfected Cell

>  <Form> (606)
Dihydrochloride

>  <CAS> (606)
58-58-2

>  <URL> (606)
http://selleckchem.com/products/Puromycin-2HCl.html

$$$$
Pepstatin A.cdx
csChFnd80/02122510012D

 48 47  0  0  0  0  0  0  0  0999 V2000
   20.6114    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    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    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    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
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 15  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  1  0  0  0
 29 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
 29 36  2  0  0  0  0
 32 37  1  6  0  0  0
 33 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 39 46  1  6  0  0  0
 41 47  1  0  0  0  0
 41 48  2  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (607)
2529

>  <Formula> (607)
C34H63N5O9

>  <MolWeight> (607)
685.89212

>  <Cat> (607)
S7381

>  <Name> (607)
Pepstatin A

>  <Synonyms> (607)
Pepstatin

>  <Target> (607)
Autophagy,Cysteine Protease,HIV Protease

>  <Form> (607)
free base

>  <CAS> (607)
26305-03-3

>  <URL> (607)
http://selleckchem.com/products/pepstatin-a.html

$$$$
BAY 87-2243.cdx
csChFnd80/02122510012D

 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
    8.6748    5.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    7.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    7.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361    8.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    9.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    8.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    7.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    9.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   10.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    3.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    2.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8183    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1877    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8877    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9534    2.8957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7767    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2801    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    0.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4971    1.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3495    2.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9823    3.2136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3893    3.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7211    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7612    4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4701    5.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1387    6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0983    5.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5100    6.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8417    6.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1735    5.8085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4099    4.9085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2735    7.5720    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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 13  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 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (608)
2531

>  <Formula> (608)
C26H26F3N7O2

>  <MolWeight> (608)
525.5255496

>  <Cat> (608)
S7309

>  <Name> (608)
BAY 87-2243

>  <Synonyms> (608)
N/A

>  <Target> (608)
Ferroptosis,HIF,Mitochondrial Metabolism,ROS

>  <Form> (608)
Free Base

>  <CAS> (608)
1227158-85-1

>  <URL> (608)
http://selleckchem.com/products/bay-87-2243.html

$$$$
filgotinib.cdx
csChFnd80/02122510012D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  5  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (609)
2553

>  <Formula> (609)
C21H23N5O3S

>  <MolWeight> (609)
425.50402

>  <Cat> (609)
S7605

>  <Name> (609)
Filgotinib (GLPG0634)

>  <Synonyms> (609)
N/A

>  <Target> (609)
JAK

>  <Form> (609)
free base

>  <CAS> (609)
1206161-97-8

>  <URL> (609)
http://selleckchem.com/products/filgotinib.html

$$$$
LCL161.cdx
csChFnd80/02122510012D

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (610)
2558

>  <Formula> (610)
C26H33FN4O3S

>  <MolWeight> (610)
500.6286232

>  <Cat> (610)
S7009

>  <Name> (610)
LCL161

>  <Synonyms> (610)
N/A

>  <Target> (610)
IAP,Mitochondrial Metabolism

>  <Form> (610)
free base

>  <CAS> (610)
1005342-46-0

>  <URL> (610)
http://selleckchem.com/products/lcl161.html

$$$$
LY2874455.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (611)
2568

>  <Formula> (611)
C21H19Cl2N5O2

>  <MolWeight> (611)
444.31386

>  <Cat> (611)
S7057

>  <Name> (611)
LY2874455

>  <Synonyms> (611)
N/A

>  <Target> (611)
FGFR,VEGFR

>  <Form> (611)
free base

>  <CAS> (611)
1254473-64-7

>  <URL> (611)
http://selleckchem.com/products/ly2874455.html

$$$$
GSK650394.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (612)
2575

>  <Formula> (612)
C25H22N2O2

>  <MolWeight> (612)
382.45438

>  <Cat> (612)
S7209

>  <Name> (612)
GSK650394

>  <Synonyms> (612)
N/A

>  <Target> (612)
SGK

>  <Form> (612)
free base

>  <CAS> (612)
890842-28-1

>  <URL> (612)
http://selleckchem.com/products/gsk650394.html

$$$$
VS-5584 (SB2343).cdx
csChFnd80/02122510012D

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>  <Mol_ID> (613)
2579

>  <Formula> (613)
C17H22N8O

>  <MolWeight> (613)
354.40958

>  <Cat> (613)
S7016

>  <Name> (613)
VS-5584 (SB2343)

>  <Synonyms> (613)
N/A

>  <Target> (613)
PI3K

>  <Form> (613)
free base

>  <CAS> (613)
1246560-33-7

>  <URL> (613)
http://selleckchem.com/products/vs-5584-sb2343.html

$$$$
PJ34.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (614)
2582

>  <Formula> (614)
C17H18ClN3O2

>  <MolWeight> (614)
331.79672

>  <Cat> (614)
S7300

>  <Name> (614)
PJ34 HCl

>  <Synonyms> (614)
N/A

>  <Target> (614)
PARP

>  <Form> (614)
Hydrochloride

>  <CAS> (614)
344458-15-7

>  <URL> (614)
http://selleckchem.com/products/pj34-hcl.html

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (615)
2586

>  <Formula> (615)
C20H28ClN7O3S

>  <MolWeight> (615)
481.99942

>  <Cat> (615)
S7634

>  <Name> (615)
Cerdulatinib (PRT062070) hydrochloride

>  <Synonyms> (615)
PRT2070 hydrochloride

>  <Target> (615)
JAK,Syk

>  <Form> (615)
hydrochloride

>  <CAS> (615)
1369761-01-2

>  <URL> (615)
http://selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
SB225002.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (616)
2590

>  <Formula> (616)
C13H10BrN3O4

>  <MolWeight> (616)
352.1402

>  <Cat> (616)
S7651

>  <Name> (616)
SB225002

>  <Synonyms> (616)
N/A

>  <Target> (616)
CXCR

>  <Form> (616)
free base

>  <CAS> (616)
182498-32-4

>  <URL> (616)
http://selleckchem.com/products/sb225002.html

$$$$
Lomitapide mesylate.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (617)
2600

>  <Formula> (617)
C40H41F6N3O5S

>  <MolWeight> (617)
789.8260592

>  <Cat> (617)
S7633

>  <Name> (617)
Lomitapide Mesylate

>  <Synonyms> (617)
AEGR-733 Mesylate,BMS-2138 Mesylate

>  <Target> (617)
MTP

>  <Form> (617)
Mesylate

>  <CAS> (617)
202914-84-9

>  <URL> (617)
http://selleckchem.com/products/lomitapide-mesylate.html

$$$$
PND-1186 (VS-471).cdx
csChFnd80/02122510012D

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    6.3000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (618)
2615

>  <Formula> (618)
C25H26F3N5O3

>  <MolWeight> (618)
501.5008496

>  <Cat> (618)
S7653

>  <Name> (618)
PND-1186 (VS-4718)

>  <Synonyms> (618)
SR-2156

>  <Target> (618)
Apoptosis related,FAK

>  <Form> (618)
free base

>  <CAS> (618)
1061353-68-1

>  <URL> (618)
http://selleckchem.com/products/pnd-1186-vs-4718.html

$$$$
Poziotinib (HM781-36B, NOV120101).cdx
csChFnd80/02122510012D

 33 36  0  0  0  0  0  0  0  0999 V2000
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (619)
2620

>  <Formula> (619)
C23H21Cl2FN4O3

>  <MolWeight> (619)
491.3422432

>  <Cat> (619)
S7358

>  <Name> (619)
Poziotinib (HM781-36B)

>  <Synonyms> (619)
NOV120101

>  <Target> (619)
Apoptosis related,EGFR,HER2

>  <Form> (619)
free base

>  <CAS> (619)
1092364-38-9

>  <URL> (619)
http://selleckchem.com/products/poziotinib-hm781-36b.html

$$$$
GSK2830371.cdx
csChFnd80/02122510012D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.4208    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7212    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (620)
2625

>  <Formula> (620)
C23H29ClN4O2S

>  <MolWeight> (620)
461.01996

>  <Cat> (620)
S7573

>  <Name> (620)
GSK2830371

>  <Synonyms> (620)
N/A

>  <Target> (620)
phosphatase

>  <Form> (620)
free base

>  <CAS> (620)
1404456-53-6

>  <URL> (620)
http://selleckchem.com/products/gsk2830371.html

$$$$

csChFnd80/02122510012D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (621)
2642

>  <Formula> (621)
C24H29FN6O5

>  <MolWeight> (621)
500.5226632

>  <Cat> (621)
S7765

>  <Name> (621)
Dovitinib (TKI258) Lactate monohydrate

>  <Synonyms> (621)
CHIR258

>  <Target> (621)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (621)
Lactate monohydrate

>  <CAS> (621)
915769-50-5 (monohydrate)

>  <URL> (621)
http://selleckchem.com/products/dovitinib-tki258-lactate.html

$$$$
LY2090314.cdx
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Microtubule Associated

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Trihydrate

>  <CAS> (623)
148408-66-6

>  <URL> (623)
http://selleckchem.com/products/docetaxel-trihydrate.html

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free base

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557795-19-4

>  <URL> (624)
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    1.2124    9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    7.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.8455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7704    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7704    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5655    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6655    4.8455    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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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 27 29  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
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 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  0  0  0  0
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 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 16 42  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (625)
2658

>  <Formula> (625)
C34H33N3O5

>  <MolWeight> (625)
563.64292

>  <Cat> (625)
S7772

>  <Name> (625)
Elacridar (GF120918)

>  <Synonyms> (625)
GW120918, GG918, GW0918

>  <Target> (625)
P-gp

>  <Form> (625)
free base

>  <CAS> (625)
143664-11-3

>  <URL> (625)
http://selleckchem.com/products/elacridar-gf120918.html

$$$$
Erlotinib free Base.cdx
csChFnd80/02122510012D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.9000    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
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   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  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
  2 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
 16 26  1  0  0  0  0
 26 27  3  0  0  0  0
 21 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (626)
2659

>  <Formula> (626)
C22H23N3O4

>  <MolWeight> (626)
393.43572

>  <Cat> (626)
S7786

>  <Name> (626)
Erlotinib (OSI-774)

>  <Synonyms> (626)
CP358774, NSC 718781, Tarceva

>  <Target> (626)
Autophagy,EGFR

>  <Form> (626)
free base

>  <CAS> (626)
183321-74-6

>  <URL> (626)
http://selleckchem.com/products/erlotinib.html

$$$$
S-crizotinib.cdx
csChFnd80/02122510012D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0958    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103    3.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    4.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104    4.8996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2370    2.4286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.9491    1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3779    1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3779    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369    0.7810    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    3.2521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    2.4284    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    3.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    2.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    2.2587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3355    1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  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
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 21 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  9 30  1  6  0  0  0
 19  1  1  0  0  0  0
M  END
>  <Mol_ID> (627)
2661

>  <Formula> (627)
C21H22Cl2FN5O

>  <MolWeight> (627)
450.3366832

>  <Cat> (627)
S7505

>  <Name> (627)
(S)-crizotinib

>  <Synonyms> (627)
N/A

>  <Target> (627)
MTH1,NUDIX

>  <Form> (627)
free base

>  <CAS> (627)
1374356-45-2

>  <URL> (627)
http://selleckchem.com/products/s-crizotinib.html

$$$$
Combretastatin A4.cdx
csChFnd80/02122510012D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6752    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6764    2.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8895    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5262    2.8028    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
  3 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Mol_ID> (628)
2665

>  <Formula> (628)
C18H20O5

>  <MolWeight> (628)
316.3484

>  <Cat> (628)
S7783

>  <Name> (628)
Combretastatin A4

>  <Synonyms> (628)
N/A

>  <Target> (628)
Microtubule Associated

>  <Form> (628)
free base

>  <CAS> (628)
117048-59-6

>  <URL> (628)
http://selleckchem.com/products/combretastatin-a4.html

$$$$
Afatinib dimaleate.cdx
csChFnd80/02122510012D

 50 51  0  0  0  0  0  0  0  0999 V2000
    8.4828    9.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   10.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    8.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.0468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   11.5419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4030   12.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704   13.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   13.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378   12.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    5.9444    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    3.1492    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    2.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893    3.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    3.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8933    0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015    0.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    2.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2519    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0394    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2477    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 18  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
 16 33  1  0  0  0  0
 15 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END
>  <Mol_ID> (629)
2670

>  <Formula> (629)
C32H33ClFN5O11

>  <MolWeight> (629)
718.0827232

>  <Cat> (629)
S7810

>  <Name> (629)
Afatinib (BIBW2992) Dimaleate

>  <Synonyms> (629)
N/A

>  <Target> (629)
Autophagy,EGFR,HER2

>  <Form> (629)
Dimaleate

>  <CAS> (629)
850140-73-7

>  <URL> (629)
http://selleckchem.com/products/afatinib-bibw2992-dimaleate.html

$$$$
Afuresertib £¨GSK2110183).cdx
csChFnd80/02122510012D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.9786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1910    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1910    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6159    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3413    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7662    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    4.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    2.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727    1.9583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    4.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    2.3250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    5.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    6.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    6.5662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    5.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    7.0116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0947    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
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 18 13  1  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (630)
2673

>  <Formula> (630)
C18H17Cl2FN4OS

>  <MolWeight> (630)
427.3231832

>  <Cat> (630)
S7521

>  <Name> (630)
Afuresertib (GSK2110183)

>  <Synonyms> (630)
N/A

>  <Target> (630)
Akt

>  <Form> (630)
free base

>  <CAS> (630)
1047644-62-1

>  <URL> (630)
http://selleckchem.com/products/afuresertib-gsk2110183.html

$$$$
Marimastat (BB-25.cdx
csChFnd80/02122510012D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  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
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  1  0  0  0
  2 22  2  0  0  0  0
  1 23  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (631)
2681

>  <Formula> (631)
C15H29N3O5

>  <MolWeight> (631)
331.40786

>  <Cat> (631)
S7156

>  <Name> (631)
Marimastat (BB-2516)

>  <Synonyms> (631)
TA2516

>  <Target> (631)
MMP

>  <Form> (631)
free base

>  <CAS> (631)
154039-60-8

>  <URL> (631)
http://selleckchem.com/products/marimastat.html

$$$$
Anisomycin.cdx
csChFnd80/02122510012D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.6458    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0627    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2851    2.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080    0.7121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0746    2.1138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7069    2.4127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    0.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8318    5.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  6  0  0  0
 12 19  1  1  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (632)
2682

>  <Formula> (632)
C14H19NO4

>  <MolWeight> (632)
265.30496

>  <Cat> (632)
S7409

>  <Name> (632)
Anisomycin

>  <Synonyms> (632)
Flagecidin, Wuningmeisu C

>  <Target> (632)
Apoptosis related,Autophagy,JNK

>  <Form> (632)
free base

>  <CAS> (632)
22862-76-6

>  <URL> (632)
http://selleckchem.com/products/anisomycin.html

$$$$
D 4476.cdx
csChFnd80/02122510012D

 30 34  0  0  0  0  0  0  0  0999 V2000
    4.9171    5.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204    4.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200    4.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818    5.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3258    8.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3566   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599   10.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323   10.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    8.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906   12.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   12.9206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (633)
2689

>  <Formula> (633)
C23H18N4O3

>  <MolWeight> (633)
398.41402

>  <Cat> (633)
S7642

>  <Name> (633)
D 4476

>  <Synonyms> (633)
N/A

>  <Target> (633)
Casein Kinase

>  <Form> (633)
free base

>  <CAS> (633)
301836-43-1

>  <URL> (633)
http://selleckchem.com/products/d-4476.html

$$$$
XL147.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (634)
2690

>  <Formula> (634)
C25H25ClN6O4S

>  <MolWeight> (634)
541.0218

>  <Cat> (634)
S7645

>  <Name> (634)
Pilaralisib (XL147)

>  <Synonyms> (634)
N/A

>  <Target> (634)
PI3K

>  <Form> (634)
free base

>  <CAS> (634)
934526-89-3

>  <URL> (634)
http://selleckchem.com/products/pilaralisib-xl147.html

$$$$
BVD-523.cdx
csChFnd80/02122510012D

 29 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (635)
2699

>  <Formula> (635)
C21H22Cl2N4O2

>  <MolWeight> (635)
433.33098

>  <Cat> (635)
S7854

>  <Name> (635)
Ulixertinib (BVD-523)

>  <Synonyms> (635)
VRT752271

>  <Target> (635)
ERK

>  <Form> (635)
free base

>  <CAS> (635)
869886-67-9

>  <URL> (635)
http://selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
Licochalcone A.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (636)
2702

>  <Formula> (636)
C21H22O4

>  <MolWeight> (636)
338.39698

>  <Cat> (636)
S7828

>  <Name> (636)
Licochalcone A

>  <Synonyms> (636)
N/A

>  <Target> (636)
Estrogen/progestogen Receptor

>  <Form> (636)
free base

>  <CAS> (636)
58749-22-7

>  <URL> (636)
http://selleckchem.com/products/licochalcone-a.html

$$$$
T-705 (Favipiravir).cdx
csChFnd80/02122510012D

 11 11  0  0  0  0  0  0  0  0999 V2000
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (637)
2707

>  <Formula> (637)
C5H4FN3O2

>  <MolWeight> (637)
157.1025632

>  <Cat> (637)
S7975

>  <Name> (637)
Favipiravir (T-705)

>  <Synonyms> (637)
N/A

>  <Target> (637)
COVID-19,DNA/RNA Synthesis,Influenza Virus

>  <Form> (637)
free base

>  <CAS> (637)
259793-96-9

>  <URL> (637)
http://selleckchem.com/products/favipiravir-t-705.html

$$$$
BBI608(Napabucasin.cdx
csChFnd80/02122510012D

 18 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (638)
2709

>  <Formula> (638)
C14H8O4

>  <MolWeight> (638)
240.21092

>  <Cat> (638)
S7977

>  <Name> (638)
Napabucasin (BBI608)

>  <Synonyms> (638)
BBI608

>  <Target> (638)
STAT

>  <Form> (638)
free base

>  <CAS> (638)
83280-65-3

>  <URL> (638)
http://selleckchem.com/products/napabucasin.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (639)
2737

>  <Formula> (639)
C13H14N6O

>  <MolWeight> (639)
270.28986

>  <Cat> (639)
S7646

>  <Name> (639)
Voxtalisib (XL765)

>  <Synonyms> (639)
SAR245409

>  <Target> (639)
mTOR,PI3K

>  <Form> (639)
free base

>  <CAS> (639)
934493-76-2

>  <URL> (639)
http://selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/02122510012D

 34 38  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (640)
2747

>  <Formula> (640)
C26H24N6O2

>  <MolWeight> (640)
452.50776

>  <Cat> (640)
S7936

>  <Name> (640)
Belumosudil (KD025)

>  <Synonyms> (640)
SLx-2119

>  <Target> (640)
ROCK

>  <Form> (640)
free base

>  <CAS> (640)
911417-87-3

>  <URL> (640)
http://selleckchem.com/products/kd025-(slx-2119).html

$$$$
GSK2141795.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (641)
2756

>  <Formula> (641)
C18H16Cl2F2N4O2

>  <MolWeight> (641)
429.2480464

>  <Cat> (641)
S7492

>  <Name> (641)
Uprosertib (GSK2141795)

>  <Synonyms> (641)
GSK795

>  <Target> (641)
Akt

>  <Form> (641)
free base

>  <CAS> (641)
1047634-65-0

>  <URL> (641)
http://selleckchem.com/products/gsk2141795.html

$$$$
Bay K 8644.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (642)
2757

>  <Formula> (642)
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>  <Cat> (642)
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Bay K 8644

>  <Synonyms> (642)
N/A

>  <Target> (642)
Calcium Channel

>  <Form> (642)
free base

>  <CAS> (642)
71145-03-4

>  <URL> (642)
http://selleckchem.com/products/bay-k-8644.html

$$$$
Kenpaullone.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (643)
2760

>  <Formula> (643)
C16H11BrN2O

>  <MolWeight> (643)
327.17534

>  <Cat> (643)
S7917

>  <Name> (643)
Kenpaullone

>  <Synonyms> (643)
9-Bromopaullone, NSC-664704

>  <Target> (643)
CDK

>  <Form> (643)
free base

>  <CAS> (643)
142273-20-9

>  <URL> (643)
http://selleckchem.com/products/kenpaullone.html

$$$$
Tyloxapol.cdx
csChFnd80/02122510012D

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m
A   62
m
A   63
m
A   64
n
A   65
m=6-8;n<=5
M  END
>  <Mol_ID> (644)
2779

>  <Formula> (644)
C51H80O6R5

>  <MolWeight> (644)
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>  <Cat> (644)
S4578

>  <Name> (644)
Tyloxapol

>  <Synonyms> (644)
Triton WR1339

>  <Target> (644)
Others

>  <Form> (644)
free base

>  <CAS> (644)
25301-02-4

>  <URL> (644)
http://selleckchem.com/products/tyloxapol.html

$$$$
SKF96365.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (645)
2783

>  <Formula> (645)
C22H27ClN2O3

>  <MolWeight> (645)
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>  <Cat> (645)
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>  <Name> (645)
SKF96365

>  <Synonyms> (645)
N/A

>  <Target> (645)
TRP Channel

>  <Form> (645)
hydrochloride

>  <CAS> (645)
130495-35-1

>  <URL> (645)
http://selleckchem.com/products/skf96365.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (646)
2792

>  <Formula> (646)
C26H28N4O4S

>  <MolWeight> (646)
492.58992

>  <Cat> (646)
S7625

>  <Name> (646)
Niraparib (MK-4827) tosylate

>  <Synonyms> (646)
Niraparib tosylate, MK 4827 tosylate, ZEJULA

>  <Target> (646)
Apoptosis related,PARP

>  <Form> (646)
4-?methylbenzen

>  <CAS> (646)
1038915-73-9

>  <URL> (646)
http://selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/02122510012D

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    2.4598    6.1253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3483    8.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    6.4739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9670    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (647)
2807

>  <Formula> (647)
C26H40O5

>  <MolWeight> (647)
432.5928

>  <Cat> (647)
S4709

>  <Name> (647)
Latanoprost

>  <Synonyms> (647)
Xalatan, PhXA41, PHXA-41

>  <Target> (647)
GPR,Immunology & Inflammation related,RAR/RXR

>  <Form> (647)
Free Base

>  <CAS> (647)
130209-82-4

>  <URL> (647)
http://selleckchem.com/products/latanoprost.html

$$$$
GGTI 298.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (648)
2809

>  <Formula> (648)
C29H34F3N3O5S

>  <MolWeight> (648)
593.6575696

>  <Cat> (648)
S7466

>  <Name> (648)
GGTI 298 TFA salt

>  <Synonyms> (648)
N/A

>  <Target> (648)
Transferase

>  <Form> (648)
trifluoroacetat

>  <CAS> (648)
1217457-86-7

>  <URL> (648)
http://selleckchem.com/products/ggti-298.html

$$$$
untitled.cdx
csChFnd80/02122510012D

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 36 31  1  0  0  0  0
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 39 47  1  0  0  0  0
 43 14  1  0  0  0  0
M  END
>  <Mol_ID> (649)
2812

>  <Formula> (649)
C38H47ClN4O4

>  <MolWeight> (649)
659.25718

>  <Cat> (649)
S7875

>  <Name> (649)
NVP-CGM097

>  <Synonyms> (649)
CGM-097

>  <Target> (649)
MDM2/MDMX

>  <Form> (649)
free base

>  <CAS> (649)
1313363-54-0

>  <URL> (649)
http://selleckchem.com/products/nvp-cgm097.html

$$$$
LY2801653 (Merestinib).cdx
csChFnd80/02122510012D

 41 46  0  0  0  0  0  0  0  0999 V2000
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6683    8.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 10  2  0  0  0  0
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 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
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 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (650)
2815

>  <Formula> (650)
C30H22F2N6O3

>  <MolWeight> (650)
552.5308864

>  <Cat> (650)
S7014

>  <Name> (650)
Merestinib (LY2801653)

>  <Synonyms> (650)
N/A

>  <Target> (650)
Axl,c-Met,DDR,FLT3,Mertk,ROS1

>  <Form> (650)
free base

>  <CAS> (650)
1206799-15-6

>  <URL> (650)
http://selleckchem.com/products/ly2801653-merestinib.html

$$$$
Y-39983 HCl.cdx
csChFnd80/02122510012D

 24 24  0  0  0  0  0  0  0  0999 V2000
    9.6794    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6794    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8919    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1043    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1043    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8919    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6390    3.2632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2085    1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6008    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3168    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7416    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7416    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9541    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1665    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1665    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9541    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3789    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3789    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5914    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5914    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.4575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.4575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  2  7  1  0  0  0  0
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  4 10  1  0  0  0  0
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
M  END
>  <Mol_ID> (651)
2818

>  <Formula> (651)
C16H18Cl2N4O

>  <MolWeight> (651)
353.24632

>  <Cat> (651)
S7935

>  <Name> (651)
Y-39983 HCl

>  <Synonyms> (651)
Y-33075 HCl

>  <Target> (651)
ROCK

>  <Form> (651)
dihydrochloride

>  <CAS> (651)
173897-44-4

>  <URL> (651)
http://selleckchem.com/products/y-39983-hcl.html

$$$$
Gilteritinib (ASP2215).cdx
csChFnd80/02122510012D

 40 44  0  0  0  0  0  0  0  0999 V2000
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   14.5492    2.1000    0.0000 N   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    0.0000    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
   16.9741    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
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
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 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 13  1  0  0  0  0
M  END
>  <Mol_ID> (652)
2846

>  <Formula> (652)
C29H44N8O3

>  <MolWeight> (652)
552.71146

>  <Cat> (652)
S7754

>  <Name> (652)
Gilteritinib (ASP2215)

>  <Synonyms> (652)
N/A

>  <Target> (652)
Axl,FLT3

>  <Form> (652)
free base

>  <CAS> (652)
1254053-43-4

>  <URL> (652)
http://selleckchem.com/products/gilteritinib-asp2215.html

$$$$
S3669 Carmustine.cdx
csChFnd80/02122510012D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
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  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (653)
2848

>  <Formula> (653)
C5H9Cl2N3O2

>  <MolWeight> (653)
214.04986

>  <Cat> (653)
S3669

>  <Name> (653)
Carmustine

>  <Synonyms> (653)
bis-chloroethylnitrosourea, BCNU, BiCNU

>  <Target> (653)
DNA/RNA Synthesis

>  <Form> (653)
free base

>  <CAS> (653)
154-93-8

>  <URL> (653)
http://selleckchem.com/products/carmustine.html

$$$$
S5141 Pyrithioxin.cdx
csChFnd80/02122510012D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6448    4.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    5.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349    3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    3.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    4.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    4.1826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    5.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    7.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    5.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846    3.4870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    4.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7094    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9194    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1343    3.5043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1393    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9344    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2896    2.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3542    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 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
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (654)
2861

>  <Formula> (654)
C16H20N2O4S2

>  <MolWeight> (654)
368.471

>  <Cat> (654)
S5141

>  <Name> (654)
Pyrithioxin

>  <Synonyms> (654)
Bonifen, Encefabol, Pyritinol, Vitamin B6 disulfide

>  <Target> (654)
Others

>  <Form> (654)
free base

>  <CAS> (654)
1098-97-1

>  <URL> (654)
http://selleckchem.com/products/pyrithioxin.html

$$$$
S5033 Terconazole.cdx
csChFnd80/02122510012D

 36 40  0  0  0  0  0  0  0  0999 V2000
   14.3228    6.8085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2596    5.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4554    7.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3860    5.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3091    9.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3877   11.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6228    8.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    3.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8270    4.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3495    9.9605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    2.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801   11.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    9.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6290    6.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7637    3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    6.3375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6264    4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2534    7.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462    5.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1332    3.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4576    4.1456    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    6.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5658    5.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    5.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    5.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561    6.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0699    2.6469    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  1  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  1  2  1  6  0  0  0
  9  2  1  0  0  0  0
 14  2  2  0  0  0  0
  5  3  1  0  0  0  0
 17  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6 13  2  0  0  0  0
  6 12  1  0  0  0  0
 22  7  1  0  0  0  0
  8 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19  8  1  0  0  0  0
 15  9  2  0  0  0  0
 27  9  1  0  0  0  0
 12 10  2  0  0  0  0
 11 21  1  0  0  0  0
 26 11  1  0  0  0  0
 20 11  1  0  0  0  0
 29 14  1  0  0  0  0
 15 25  1  0  0  0  0
 16 23  1  0  0  0  0
 24 16  2  0  0  0  0
 17 31  1  1  0  0  0
 17 22  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 33  2  0  0  0  0
 24 32  1  0  0  0  0
 25 29  2  0  0  0  0
 34 25  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 28 31  1  0  0  0  0
 30 28  1  0  0  0  0
 32 30  2  0  0  0  0
 33 30  1  0  0  0  0
M  END
>  <Mol_ID> (655)
2897

>  <Formula> (655)
C26H31Cl2N5O3

>  <MolWeight> (655)
532.46204

>  <Cat> (655)
S5033

>  <Name> (655)
Terconazole

>  <Synonyms> (655)
Terazol 3, Terazol 7, Triaconazole, Gyno-Terazol,R42470

>  <Target> (655)
Fungal

>  <Form> (655)
free base

>  <CAS> (655)
67915-31-5

>  <URL> (655)
http://selleckchem.com/products/terconazole.html

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/02122510012D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    8.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7617    9.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    5.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3415    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8286    9.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692   11.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    5.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8286   10.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341   11.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0900   11.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0456   12.7720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3834   13.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    4.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 37  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  1  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 36  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 23 20  1  1  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 38  1  1  0  0  0
 28 31  1  1  0  0  0
 28 30  1  0  0  0  0
 30 32  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (656)
2898

>  <Formula> (656)
C27H33NO10S

>  <MolWeight> (656)
563.61662

>  <Cat> (656)
S5049

>  <Name> (656)
Thiocolchicoside

>  <Synonyms> (656)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (656)
GABA Receptor

>  <Form> (656)
Phenolic glycosides

>  <CAS> (656)
602-41-5

>  <URL> (656)
http://selleckchem.com/products/thiocolchicoside.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/02122510012D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8587    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    2.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    2.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    4.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946    0.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  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 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (657)
2915

>  <Formula> (657)
C13H16N4O2

>  <MolWeight> (657)
260.29174

>  <Cat> (657)
S5200

>  <Name> (657)
Diaveridine

>  <Synonyms> (657)
AI3-23935, CCRIS-3784

>  <Target> (657)
DHFR

>  <Form> (657)
free base

>  <CAS> (657)
5355-16-8

>  <URL> (657)
http://selleckchem.com/products/diaveridine.html

$$$$
S5210 Sulfamethazine Sodium Salt.cdx
csChFnd80/02122510012D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
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 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 14 17  2  0  0  0  0
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 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (658)
2921

>  <Formula> (658)
C12H13N4NaO2S

>  <MolWeight> (658)
300.31199

>  <Cat> (658)
S5210

>  <Name> (658)
Sulfamethazine Sodium Salt

>  <Synonyms> (658)
Sulfadimethyldiazine Sodium Salt

>  <Target> (658)
Anti-infection

>  <Form> (658)
sodium salt

>  <CAS> (658)
1981-58-4

>  <URL> (658)
http://selleckchem.com/products/sulfamethazine-sodium-salt.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/02122510012D

 56 59  0  0  0  0  0  0  0  0999 V2000
   25.8373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.8602    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.8602    4.8931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3243    5.2834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1862    4.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1230    5.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8168    4.2928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8800    3.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3842    5.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3111    1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5153    3.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0195    5.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884    7.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   33.3243    6.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0869    3.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1534    2.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4515    3.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   37.3851    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7497    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9540    5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8827    1.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   38.6784    0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1809    2.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0431    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   31.3253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  1  6  2  0  0  0  0
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 17 13  1  0  0  0  0
  4 18  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 18 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 18  1  0  0  0  0
 28 26  1  6  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 28  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
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 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
>  <Mol_ID> (659)
2930

>  <Formula> (659)
C40H52Cl2N8O6

>  <MolWeight> (659)
811.79688

>  <Cat> (659)
S5062

>  <Name> (659)
Daclatasvir Dihydrochloride

>  <Synonyms> (659)
N/A

>  <Target> (659)
HCV Protease

>  <Form> (659)
dihydrochloride

>  <CAS> (659)
1009119-65-6

>  <URL> (659)
https://www.selleckchem.com/products/daclatasvir-dihydrochloride.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/02122510012D

 34 35  0  0  0  0  0  0  0  0999 V2000
   16.9741    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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 22 23  1  0  0  0  0
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  3 10  1  0  0  0  0
  9 33  1  0  0  0  0
M  END
>  <Mol_ID> (660)
2934

>  <Formula> (660)
C21H17ClF4N4O4

>  <MolWeight> (660)
500.8306928

>  <Cat> (660)
S5077

>  <Name> (660)
Regorafenib (BAY-734506) Monohydrate

>  <Synonyms> (660)
Fluoro-sorafenib, Resihance, Stivarga, regorafaenib monohydrate

>  <Target> (660)
c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (660)
monohydrate

>  <CAS> (660)
1019206-88-2

>  <URL> (660)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S4957 Linalool.cdx
csChFnd80/02122510012D

 11 10  0  0  0  0  0  0  0  0999 V2000
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    8.1622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (661)
2949

>  <Formula> (661)
C10H18O

>  <MolWeight> (661)
154.24932

>  <Cat> (661)
S4957

>  <Name> (661)
Linalool

>  <Synonyms> (661)
Phantol

>  <Target> (661)
NMDAR

>  <Form> (661)
free base

>  <CAS> (661)
78-70-6

>  <URL> (661)
http://selleckchem.com/products/linalool.html

$$$$
S5029 Etofylline.cdx
csChFnd80/02122510012D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6381    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    3.9356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    1.6704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    5.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    3.4986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692    5.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (662)
2956

>  <Formula> (662)
C9H12N4O3

>  <MolWeight> (662)
224.21658

>  <Cat> (662)
S5029

>  <Name> (662)
Etofylline

>  <Synonyms> (662)
Aethophyllinum, Cordalin, Oxyphylline

>  <Target> (662)
Others

>  <Form> (662)
Methylxanthines

>  <CAS> (662)
519-37-9

>  <URL> (662)
http://selleckchem.com/products/etofylline.html

$$$$
S5032 Mephenesin.cdx
csChFnd80/02122510012D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408    2.8010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2801    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408    4.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (663)
2957

>  <Formula> (663)
C10H14O3

>  <MolWeight> (663)
182.21636

>  <Cat> (663)
S5032

>  <Name> (663)
Mephenesin

>  <Synonyms> (663)
Decontractyl, Cresoxydiol, Memphenesin, Mephedan

>  <Target> (663)
NMDAR

>  <Form> (663)
free base

>  <CAS> (663)
59-47-2

>  <URL> (663)
http://selleckchem.com/products/mephenesin.html

$$$$
S5273 Canrenone.cdx
csChFnd80/02122510012D

 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
    7.4987    5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.5682    6.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535    6.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    2.1168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7948    4.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    7.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    2.7975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0284    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    2.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8897    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    1.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789    3.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    1.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  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
 10 11  1  0  0  0  0
 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
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 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> (664)
2989

>  <Formula> (664)
C22H28O3

>  <MolWeight> (664)
340.45592

>  <Cat> (664)
S5273

>  <Name> (664)
Canrenone

>  <Synonyms> (664)
Aldadiene, SC-9376, RP-11614, 6,7-Dehydro-7¦Á-desthioacetylspironolactone

>  <Target> (664)
Mineralocorticoid Receptor

>  <Form> (664)
free base

>  <CAS> (664)
976-71-6

>  <URL> (664)
http://selleckchem.com/products/canrenone.html

$$$$
S5233 Fenretinide.cdx
csChFnd80/02122510012D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4121    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116    3.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    4.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    2.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3209    2.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5347    2.1228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3209    4.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9665    4.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3933    4.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (665)
3018

>  <Formula> (665)
C26H33NO2

>  <MolWeight> (665)
391.54572

>  <Cat> (665)
S5233

>  <Name> (665)
Fenretinide (NSC 374551)

>  <Synonyms> (665)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (665)
Retinoid Receptor

>  <Form> (665)
free base

>  <CAS> (665)
65646-68-6

>  <URL> (665)
http://selleckchem.com/products/fenretinide.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/02122510012D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6324    3.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    5.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    6.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2582    2.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    7.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    3.4789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6753    2.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6753    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882    3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881    0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1008    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1009    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2031    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  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
 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
M  END
>  <Mol_ID> (666)
3023

>  <Formula> (666)
C23H26ClN

>  <MolWeight> (666)
351.91224

>  <Cat> (666)
S5279

>  <Name> (666)
Fendiline hydrochloride

>  <Synonyms> (666)
N/A

>  <Target> (666)
Calcium Channel,Ras

>  <Form> (666)
hydrochloride

>  <CAS> (666)
13636-18-5

>  <URL> (666)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
S5286 Ramatroban.cdx
csChFnd80/02122510012D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9247    5.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    4.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    6.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    6.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926    3.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    5.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1611    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    7.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5539    6.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    6.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7611    5.7699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4591    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638    4.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9694    5.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7475    8.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8473    6.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4477    9.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5476    8.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8444    9.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5420   10.6207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
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 18 22  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (667)
3025

>  <Formula> (667)
C21H21FN2O4S

>  <MolWeight> (667)
416.4658432

>  <Cat> (667)
S5286

>  <Name> (667)
Ramatroban

>  <Synonyms> (667)
BAY u 3405

>  <Target> (667)
Prostaglandin Receptor

>  <Form> (667)
free base

>  <CAS> (667)
116649-85-5

>  <URL> (667)
http://selleckchem.com/products/ramatroban.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/02122510012D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.1810    6.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    5.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3610    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    8.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    6.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    4.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    9.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369    9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    7.3489    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
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (668)
3032

>  <Formula> (668)
C10H15N5O5

>  <MolWeight> (668)
285.2566

>  <Cat> (668)
S5297

>  <Name> (668)
Vidarabine monohydrate

>  <Synonyms> (668)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (668)
DNA/RNA Synthesis

>  <Form> (668)
hydrate

>  <CAS> (668)
24356-66-9

>  <URL> (668)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5298 Amoxicillin trihydrate.cdx
csChFnd80/02122510012D

 29 28  0  0  0  0  0  0  0  0999 V2000
   17.2020    7.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1920    6.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7536    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5718    3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6081    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6162    4.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7439    2.5076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4144    2.9461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1883    1.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0089    2.9576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0189    1.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6658    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6759    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0382    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3236    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9612    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090    3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3336    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3124    3.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0258    4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0359    5.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5626    6.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   19.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  2  0  0  0  0
 12 22  2  0  0  0  0
  3 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (669)
3033

>  <Formula> (669)
C16H25N3O8S

>  <MolWeight> (669)
419.45

>  <Cat> (669)
S5298

>  <Name> (669)
Amoxicillin trihydrate

>  <Synonyms> (669)
Amoxil trihydrate, Amoxipen trihydrate, Moxaline trihydrate

>  <Target> (669)
Antibiotics,Bacterial

>  <Form> (669)
trihydrate

>  <CAS> (669)
61336-70-7

>  <URL> (669)
http://selleckchem.com/products/amoxicillin-trihydrate.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/02122510012D

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.1777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    5.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    5.1486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    6.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    6.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7847    7.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1770    7.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1470    8.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7947    8.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5202    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8517    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6010    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2236    0.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7938    3.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1938    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5938    3.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1938    2.0356    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  8  2  0  0  0  0
  8  1  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 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
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 33 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (670)
3075

>  <Formula> (670)
C24H24F3N5O5S3

>  <MolWeight> (670)
615.6680696

>  <Cat> (670)
S5069

>  <Name> (670)
Dabrafenib Mesylate

>  <Synonyms> (670)
GSK2118436 Mesylate

>  <Target> (670)
Raf

>  <Form> (670)
mesylate

>  <CAS> (670)
1195768-06-9

>  <URL> (670)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/02122510012D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6993    0.5125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (671)
3080

>  <Formula> (671)
C14H10F3NO5

>  <MolWeight> (671)
329.2281096

>  <Cat> (671)
S5325

>  <Name> (671)
Nitisinone

>  <Synonyms> (671)
NTBC, Nitisone, SC0735

>  <Target> (671)
Others

>  <Form> (671)
free base

>  <CAS> (671)
104206-65-7

>  <URL> (671)
http://selleckchem.com/products/nitisinone.html

$$$$
S5341 Metroprolol succinate.cdx
csChFnd80/02122510012D

 46 45  0  0  0  0  0  0  0  0999 V2000
    7.3289    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069    2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5413    2.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    2.8054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6775    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1759    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4662    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3888    2.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6010    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8135    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   21.8066    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3818    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0191    4.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1693    4.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2315    5.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0191    3.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    7.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2903    6.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    8.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5002    8.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    7.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7089    7.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    6.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    8.3663    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6365    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    9.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    6.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3476    8.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5598    7.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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
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 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
 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
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 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
 41 43  1  0  0  0  0
 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> (672)
3083

>  <Formula> (672)
C34H56N2O10

>  <MolWeight> (672)
652.81584

>  <Cat> (672)
S5341

>  <Name> (672)
Metroprolol succinate

>  <Synonyms> (672)
Metoprolol succinate

>  <Target> (672)
Adrenergic Receptor

>  <Form> (672)
succinate

>  <CAS> (672)
98418-47-4

>  <URL> (672)
http://selleckchem.com/products/metroprolol-succinate.html

$$$$
S5234 Nintedanib Ethanesulfonate Salt.cdx
csChFnd80/02122510012D

 46 49  0  0  0  0  0  0  0  0999 V2000
    7.3937    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8263    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    6.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    8.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    8.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    7.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    5.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242    9.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    9.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303    8.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262   10.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2956   11.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6579   12.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2855   10.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6378   10.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6278    9.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9801    9.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3424   11.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3525   12.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0002   11.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6947   11.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9362   11.8710    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
   16.4689    4.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6813    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2565    4.0011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9565    2.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5565    5.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0440    3.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
  2 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
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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 27  1  0  0  0  0
 22 27  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 31 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
  3 14  2  0  0  0  0
 12 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (673)
3090

>  <Formula> (673)
C33H39N5O7S

>  <MolWeight> (673)
649.75706

>  <Cat> (673)
S5234

>  <Name> (673)
Nintedanib Ethanesulfonate Salt

>  <Synonyms> (673)
Intedanib, BIBF 1120

>  <Target> (673)
FGFR,PDGFR,VEGFR

>  <Form> (673)
ethanesulfonate

>  <CAS> (673)
656247-18-6

>  <URL> (673)
http://selleckchem.com/products/nintedanib-ethanesulfonate-salt.html

$$$$
S5242 Cediranib Maleate.cdx
csChFnd80/02122510012D

 41 44  0  0  0  0  0  0  0  0999 V2000
   10.8290    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    7.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    7.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2500    9.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6194    9.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3194    8.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3826    7.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    9.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    9.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    5.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    3.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    5.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    7.1882    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7509    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9633    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7509    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9591    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9633    5.5879    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
  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 12  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
 15 19  1  0  0  0  0
 14 15  1  0  0  0  0
  8 11  1  0  0  0  0
 20 21  1  0  0  0  0
  7 20  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  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
 23 31  1  0  0  0  0
 26 31  2  0  0  0  0
 24 32  1  0  0  0  0
 27 33  1  0  0  0  0
 22 28  1  0  0  0  0
  4 22  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (674)
3092

>  <Formula> (674)
C29H31FN4O7

>  <MolWeight> (674)
566.5774432

>  <Cat> (674)
S5242

>  <Name> (674)
Cediranib Maleate

>  <Synonyms> (674)
AZD-2171 maleate

>  <Target> (674)
VEGFR

>  <Form> (674)
maleate

>  <CAS> (674)
857036-77-2

>  <URL> (674)
http://selleckchem.com/products/cediranib-maleate.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/02122510012D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    7.0063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    8.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082    7.0189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6849    9.1126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2600    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    8.4189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1243    6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776   10.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1097    9.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1316    4.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  1  0  0  0
 25 29  1  0  0  0  0
 29 32  1  1  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (675)
3138

>  <Formula> (675)
C21H20O12

>  <MolWeight> (675)
464.3763

>  <Cat> (675)
S5453

>  <Name> (675)
Hyperoside

>  <Synonyms> (675)
Hyperin, Quercetin 3-galactoside

>  <Target> (675)
NF-¦ÊB

>  <Form> (675)
free base

>  <CAS> (675)
482-36-0

>  <URL> (675)
http://selleckchem.com/products/hyperoside.html

$$$$
S5486 Fluorometholone.cdx
csChFnd80/02122510012D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6512    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6512    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6108    6.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4270    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3987    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6512    6.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836    7.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    2.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    4.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 23  1  1  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 19  1  6  0  0  0
  3 10  1  0  0  0  0
  6  3  1  0  0  0  0
  3 24  1  1  0  0  0
  7  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
  7  5  1  0  0  0  0
  5 29  1  1  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  6  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
  7 28  1  6  0  0  0
 10  8  1  0  0  0  0
  8 25  1  1  0  0  0
 16  9  2  0  0  0  0
 11 13  1  0  0  0  0
 18 12  1  0  0  0  0
 13 26  1  6  0  0  0
 14 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 17  2  0  0  0  0
 27 17  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
>  <Mol_ID> (676)
3158

>  <Formula> (676)
C22H29FO4

>  <MolWeight> (676)
376.4616632

>  <Cat> (676)
S5486

>  <Name> (676)
Fluorometholone

>  <Synonyms> (676)
Oxylone

>  <Target> (676)
Glucocorticoid Receptor

>  <Form> (676)
free base

>  <CAS> (676)
426-13-1

>  <URL> (676)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5538 Tropisetron.cdx
csChFnd80/02122510012D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.5989    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072    1.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2996    2.8280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6270    4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    4.7834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4914    3.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    3.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5570    1.7202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1638    1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4466    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1527    4.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    4.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  0  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 13  2  2  0  0  0  0
 14  1  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17  1  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (677)
3171

>  <Formula> (677)
C17H20N2O2

>  <MolWeight> (677)
284.3529

>  <Cat> (677)
S5538

>  <Name> (677)
Tropisetron

>  <Synonyms> (677)
ICS 205-930

>  <Target> (677)
5-HT Receptor,AChR

>  <Form> (677)
free base

>  <CAS> (677)
89565-68-4

>  <URL> (677)
http://selleckchem.com/products/tropisetron.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/02122510012D

 72 80  0  0  0  0  0  0  0  0999 V2000
   27.7632   15.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7632   16.8217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5586   14.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0955   14.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9166   14.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0955   17.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   17.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9166   18.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3415   15.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   13.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9155   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5309   18.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3288   16.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5717   18.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   14.7207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3415   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7109   19.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8633   19.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9075   15.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5696   20.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6904   14.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0035   21.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4859   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2690   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2690   10.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519    9.8138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8474   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8474   10.5056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0519    8.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4133    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4133    7.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    7.0080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    7.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2088    5.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746    9.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746    7.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    6.3163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5577    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    7.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    4.2025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.3406    2.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7021    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7746    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    0.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    2.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2804    3.5108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4975    1.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9193    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    2.1011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (678)
3179

>  <Formula> (678)
C49H76O20

>  <MolWeight> (678)
985.11574

>  <Cat> (678)
S5554

>  <Name> (678)
Lanatoside C

>  <Synonyms> (678)
N/A

>  <Target> (678)
Akt,Antiviral,Apoptosis related,Autophagy,JAK,mTOR,PI3K,STAT,Wnt/beta-catenin

>  <Form> (678)
free base

>  <CAS> (678)
17575-22-3

>  <URL> (678)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5573 Tilmicosin phosphate.cdx
csChFnd80/02122510012D

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 21  1  1  1  0  0  0
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M  END
>  <Mol_ID> (679)
3188

>  <Formula> (679)
C46H83N2O17P

>  <MolWeight> (679)
967.128181

>  <Cat> (679)
S5573

>  <Name> (679)
Tilmicosin phosphate

>  <Synonyms> (679)
N/A

>  <Target> (679)
Antibiotics

>  <Form> (679)
phosphate

>  <CAS> (679)
137330-13-3

>  <URL> (679)
http://selleckchem.com/products/tilmicosin-phosphate.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/02122510012D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (680)
3194

>  <Formula> (680)
C9H14ClN3O5

>  <MolWeight> (680)
279.67756

>  <Cat> (680)
S5582

>  <Name> (680)
Cytarabine hydrochloride

>  <Synonyms> (680)
N/A

>  <Target> (680)
DNA/RNA Synthesis

>  <Form> (680)
hydrochloride

>  <CAS> (680)
69-74-9

>  <URL> (680)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5205 Nilotinib  hydrochloride.cdx
csChFnd80/02122510012D

 40 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (681)
3216

>  <Formula> (681)
C28H23ClF3N7O

>  <MolWeight> (681)
565.9767296

>  <Cat> (681)
S5205

>  <Name> (681)
Nilotinib hydrochloride

>  <Synonyms> (681)
AMN-107 HCl

>  <Target> (681)
Bcr-Abl

>  <Form> (681)
hydrochloride

>  <CAS> (681)
923288-95-3

>  <URL> (681)
http://selleckchem.com/products/nilotinib-hydrochloride.html

$$$$
S5240 lenvatinib Mesylate.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (682)
3218

>  <Formula> (682)
C22H23ClN4O7S

>  <MolWeight> (682)
522.95862

>  <Cat> (682)
S5240

>  <Name> (682)
Lenvatinib (E7080) Mesylate

>  <Synonyms> (682)
E7080 mesylate

>  <Target> (682)
c-Kit,c-RET,FGFR,PDGFR,VEGFR

>  <Form> (682)
Mesylate

>  <CAS> (682)
857890-39-2

>  <URL> (682)
http://selleckchem.com/products/lenvatinib-mesylate.html

$$$$
S5247 Selamectin.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (683)
3219

>  <Formula> (683)
C43H63NO11

>  <MolWeight> (683)
769.96042

>  <Cat> (683)
S5247

>  <Name> (683)
Selamectin

>  <Synonyms> (683)
UK-124114

>  <Target> (683)
Parasite

>  <Form> (683)
free base

>  <CAS> (683)
220119-17-5

>  <URL> (683)
https://www.selleckchem.com/products/selamectin.html

$$$$
S5651 Dexrazoxane.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (684)
3244

>  <Formula> (684)
C11H16N4O4

>  <MolWeight> (684)
268.26914

>  <Cat> (684)
S5651

>  <Name> (684)
Dexrazoxane

>  <Synonyms> (684)
ICRF-187

>  <Target> (684)
Others

>  <Form> (684)
free base

>  <CAS> (684)
24584-09-6

>  <URL> (684)
http://selleckchem.com/products/dexrazoxane.html

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/02122510012D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (685)
3250

>  <Formula> (685)
C7H5N3O2

>  <MolWeight> (685)
163.1335

>  <Cat> (685)
S5542

>  <Name> (685)
7-Nitroindazole

>  <Synonyms> (685)
N/A

>  <Target> (685)
NOS

>  <Form> (685)
free base

>  <CAS> (685)
2942-42-9

>  <URL> (685)
https://www.selleckchem.com/products/7-nitroindazole.html

$$$$
S5353 Cefpiramide sodium.cdx
csChFnd80/02122510012D

 44 47  0  0  0  0  0  0  0  0999 V2000
   12.2990    2.9162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2990    4.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5059    2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8755    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8755    4.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5059    5.0975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7511    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5059    0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7511    4.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9580    2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7046    0.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3144    0.1393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3849    4.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1026    2.9162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323    5.0744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3849    2.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3464    2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323    6.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    4.3473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4856    0.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4971    2.7754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314    7.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    7.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8906    0.5790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5467    1.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314    8.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    8.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    4.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    6.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557    9.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557   10.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    4.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    6.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    2.2897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0074    0.1693    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.9209    5.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  6  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  2  0  0  0  0
 27 29  2  0  0  0  0
 30 34  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  2  0  0  0  0
 38 41  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 44  1  6  0  0  0
M  END
>  <Mol_ID> (686)
3258

>  <Formula> (686)
C25H23N8NaO7S2

>  <MolWeight> (686)
634.61929

>  <Cat> (686)
S5353

>  <Name> (686)
Cefpiramide sodium

>  <Synonyms> (686)
SM-1652, wy-44635

>  <Target> (686)
Antibiotics,Bacterial

>  <Form> (686)
Cephalosporin 

>  <CAS> (686)
74849-93-7

>  <URL> (686)
http://selleckchem.com/products/cefpiramide-sodium.html

$$$$

csChFnd80/02122510012D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.6845    1.6176    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3690    0.3623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (687)
3273

>  <Formula> (687)
C4H11Cl2N2O2P

>  <MolWeight> (687)
221.022101

>  <Cat> (687)
S5840

>  <Name> (687)
Palifosfamide

>  <Synonyms> (687)
ZIO-201, Isophosphamide mustard

>  <Target> (687)
DNA alkylator

>  <Form> (687)
Free Base

>  <CAS> (687)
31645-39-3

>  <URL> (687)
http://www.selleckchem.com/products/palifosfamide.html

$$$$

csChFnd80/02122510012D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.9232    2.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    4.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    2.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.9899    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4082    4.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    5.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5603    2.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    4.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  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
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (688)
3284

>  <Formula> (688)
C13H13N3O4

>  <MolWeight> (688)
275.26002

>  <Cat> (688)
S5863

>  <Name> (688)
Metronidazole Benzoate

>  <Synonyms> (688)
Benzoyl metronidazole

>  <Target> (688)
Bacterial

>  <Form> (688)
Benzoate

>  <CAS> (688)
13182-89-3

>  <URL> (688)
http://www.selleckchem.com/products/metronidazole-benzoate.html

$$$$

csChFnd80/02122510012D

 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
    8.5085    2.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7246    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2621    4.6491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7246    4.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6945    5.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0736    6.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0150    5.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4845    7.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3567    5.6044    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
    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
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9348    1.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246    3.5130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    1.4199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9211    5.6166    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 28  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  1  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
  5 30  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  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
 25 27  1  0  0  0  0
  3 31  1  1  0  0  0
M  END
>  <Mol_ID> (689)
3287

>  <Formula> (689)
C24H32O4

>  <MolWeight> (689)
384.50848

>  <Cat> (689)
S5872

>  <Name> (689)
Estradiol dipropionate

>  <Synonyms> (689)
17-Beta-Estradiol-3,17-Dipropionate

>  <Target> (689)
Estrogen/progestogen Receptor

>  <Form> (689)
Free Base

>  <CAS> (689)
113-38-2

>  <URL> (689)
https://www.selleckchem.com/products/estradiol-dipropionate.html

$$$$

csChFnd80/02122510012D

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.9089    1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3426    2.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401    0.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    1.6465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051    1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    3.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828    3.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    2.9277    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4286    2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    4.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    5.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673    6.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  8 17  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (690)
3316

>  <Formula> (690)
C13H15N3O2S

>  <MolWeight> (690)
277.3421

>  <Cat> (690)
S5933

>  <Name> (690)
K 858

>  <Synonyms> (690)
N/A

>  <Target> (690)
Kinesin

>  <Form> (690)
Free Base

>  <CAS> (690)
72926-24-0

>  <URL> (690)
http://www.selleckchem.com/products/k858.html

$$$$
S5371 Ajmaline.cdx
csChFnd80/02122510012D

 29 34  0  0  0  0  0  0  0  0999 V2000
    4.1379    3.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5365    2.2682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7527    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907    5.5228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0726    4.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8615    1.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4131    1.4664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    4.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1307    5.4284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3487    6.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845    4.2407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7918    2.9157    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1529    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    4.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1007    1.5736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9926    2.5169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.2906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0516    3.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4933    0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8053    0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    0.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883    0.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5584    6.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    5.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5080    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  6  0  0  0
  7 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  1  0  0  0
 12 13  1  0  0  0  0
 12 28  1  6  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  1  0  0  0
 19 22  1  6  0  0  0
 19 21  1  0  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (691)
3325

>  <Formula> (691)
C20H26N2O2

>  <MolWeight> (691)
326.43264

>  <Cat> (691)
S5371

>  <Name> (691)
Ajmaline

>  <Synonyms> (691)
Cardiorythmine, Tachmalin

>  <Target> (691)
Potassium Channel

>  <Form> (691)
free base

>  <CAS> (691)
4360-12-7

>  <URL> (691)
https://www.selleckchem.com/products/ajmaline.html

$$$$
S5278 Tedizolid.cdx
csChFnd80/02122510012D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.8229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7431    0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2660    0.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2660    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1889    0.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5203    0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5203    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1889    2.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6530    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    3.9478    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 13  8  2  0  0  0  0
 11 14  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 19 14  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 23 22  1  0  0  0  0
 19 18  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 13 12  1  0  0  0  0
 10 11  1  0  0  0  0
  9  8  1  0  0  0  0
  6 25  2  0  0  0  0
 22 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <Mol_ID> (692)
3335

>  <Formula> (692)
C17H15FN6O3

>  <MolWeight> (692)
370.3378032

>  <Cat> (692)
S5278

>  <Name> (692)
Tedizolid (TR-700)

>  <Target> (692)
Antibiotics,Bacterial

>  <Form> (692)
Oxazolidinone

>  <CAS> (692)
856866-72-3

>  <URL> (692)
https://www.selleckchem.com/products/tedizolid.html

$$$$
S5564 Xylazine.cdx
csChFnd80/02122510012D

 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> (693)
3341

>  <Formula> (693)
C12H16N2S

>  <MolWeight> (693)
220.33384

>  <Cat> (693)
S5564

>  <Name> (693)
Xylazine

>  <Target> (693)
Adrenergic Receptor

>  <Form> (693)
free base

>  <CAS> (693)
7361-61-7

>  <URL> (693)
https://www.selleckchem.com/products/xylazine.html

$$$$
S5627 Amsacrine hydrochloride.cdx
csChFnd80/02122510012D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.4807    7.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    6.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    6.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    6.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    7.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    6.3069    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965    5.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3965    7.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    5.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    4.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8709    1.8538    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
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  1 10  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  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 19 28  1  0  0  0  0
 15 28  1  0  0  0  0
 14 27  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
>  <Mol_ID> (694)
3344

>  <Formula> (694)
C21H20ClN3O3S

>  <MolWeight> (694)
429.9198

>  <Cat> (694)
S5627

>  <Name> (694)
Amsacrine hydrochloride

>  <Synonyms> (694)
m-AMSA, acridinyl anisidide

>  <Target> (694)
Topoisomerase

>  <Form> (694)
free base

>  <CAS> (694)
54301-15-4

>  <URL> (694)
https://www.selleckchem.com/products/amsacrine-hydrochloride.html

$$$$
S5392 Mepivacaine.cdx
csChFnd80/02122510012D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 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
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 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
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (695)
3349

>  <Formula> (695)
C15H22N2O

>  <MolWeight> (695)
246.34798

>  <Cat> (695)
S5392

>  <Name> (695)
Mepivacaine

>  <Synonyms> (695)
Carbocaine

>  <Target> (695)
Others

>  <Form> (695)
free base

>  <CAS> (695)
96-88-8

>  <URL> (695)
https://www.selleckchem.com/products/mepivacaine.html

$$$$
S5491 Lomefloxacin.cdx
csChFnd80/02122510012D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2452    2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4536    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4536    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6620    2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4536    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    0.6718    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6620    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4536    6.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8703    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    4.9251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0787    4.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8703    6.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (696)
3350

>  <Formula> (696)
C17H19F2N3O3

>  <MolWeight> (696)
351.3478664

>  <Cat> (696)
S5491

>  <Name> (696)
Lomefloxacin

>  <Synonyms> (696)
SC47111A

>  <Target> (696)
Antibiotics,Bacterial

>  <Form> (696)
free base

>  <CAS> (696)
98079-51-7

>  <URL> (696)
https://www.selleckchem.com/products/lomefloxacin.html

$$$$
S5507 Trimebutine maleate.cdx
csChFnd80/02122510012D

 36 36  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5995    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4995    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    7.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    7.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6620    4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6533    2.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8788    4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8613    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    4.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8875    6.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0781    2.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8526    0.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  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  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
M  END
>  <Mol_ID> (697)
3352

>  <Formula> (697)
C26H33NO9

>  <MolWeight> (697)
503.54152

>  <Cat> (697)
S5507

>  <Name> (697)
Trimebutine maleate

>  <Synonyms> (697)
3, 4, 5-Trimethoxybenzoic Acid 2-(Dimethylamino)-2-phenylbutyl Ester Maleate Salt;

>  <Target> (697)
Opioid Receptor

>  <Form> (697)
Maleate salt

>  <CAS> (697)
34140-59-5

>  <URL> (697)
https://www.selleckchem.com/products/trimebutine-maleate.html

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/02122510012D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    4.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    2.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (698)
3365

>  <Formula> (698)
C10H14O2

>  <MolWeight> (698)
166.21696

>  <Cat> (698)
S4997

>  <Name> (698)
4-Butylresorcinol

>  <Synonyms> (698)
4-n-Butylresorcinol, Rucinol

>  <Target> (698)
Tyrosinase

>  <Form> (698)
Resorcinol 

>  <CAS> (698)
18979-61-8

>  <URL> (698)
https://www.selleckchem.com/products/4-butylresorcinol.html

$$$$
S5416 Metyrapone.cdx
csChFnd80/02122510012D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.7468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    0.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468    4.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  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
 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> (699)
3366

>  <Formula> (699)
C14H14N2O

>  <MolWeight> (699)
226.27376

>  <Cat> (699)
S5416

>  <Name> (699)
Metyrapone

>  <Synonyms> (699)
NSC-25265, SU-4885

>  <Target> (699)
P450 (e.g. CYP17)

>  <Form> (699)
free base

>  <CAS> (699)
54-36-4

>  <URL> (699)
https://www.selleckchem.com/products/metyrapone.html

$$$$
S5387 D-Tagatose.cdx
csChFnd80/02122510012D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (700)
3372

>  <Formula> (700)
C6H12O6

>  <MolWeight> (700)
180.15588

>  <Cat> (700)
S5387

>  <Name> (700)
D-Tagatose

>  <Target> (700)
Others

>  <Form> (700)
free base

>  <CAS> (700)
87-81-0

>  <URL> (700)
https://www.selleckchem.com/products/d-tagatose.html

$$$$
S5606 Sulfamide.cdx
csChFnd80/02122510012D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
M  END
>  <Mol_ID> (701)
3378

>  <Formula> (701)
H4N2O2S

>  <MolWeight> (701)
96.10896

>  <Cat> (701)
S5606

>  <Name> (701)
Sulfamide

>  <Synonyms> (701)
Sulfuric diamide

>  <Target> (701)
Others

>  <Form> (701)
free base

>  <CAS> (701)
7803-58-9

>  <URL> (701)
https://www.selleckchem.com/products/sulfamide.html

$$$$
S5609 Chicago Sky Blue 6B.cdx
csChFnd80/02122510012D

 64 65  0  0  0  0  0  0  0  0999 V2000
    5.0123    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6123    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6123    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6123    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4123    2.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8123    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5123    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5123    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6123    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0123    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0123    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9123    6.1303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7123    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7123    1.2806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.7123    6.1303    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.9247    1.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4998    0.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1463    7.3902    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   28.7561    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0732    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
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 33 35  2  0  0  0  0
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 35 36  1  0  0  0  0
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 38 40  2  0  0  0  0
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 44 48  2  0  0  0  0
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 48 50  1  0  0  0  0
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 49 53  1  0  0  0  0
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 53 55  2  0  0  0  0
 53 56  2  0  0  0  0
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 54 60  1  0  0  0  0
M  END
>  <Mol_ID> (702)
3380

>  <Formula> (702)
C34H24N6Na4O16S4

>  <MolWeight> (702)
992.80404

>  <Cat> (702)
S5609

>  <Name> (702)
Chicago Sky Blue 6B

>  <Synonyms> (702)
Direct Blue 1, Pontamine sky blue

>  <Target> (702)
MIF

>  <Form> (702)
free base

>  <CAS> (702)
2610-05-1

>  <URL> (702)
https://www.selleckchem.com/products/chicago-sky-blue-6b.html

$$$$
S5625 Ammonium lactate.cdx
csChFnd80/02122510012D

  7  5  0  0  0  0  0  0  0  0999 V2000
    5.0035    1.3188    0.0000 N   0  3  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  3  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (703)
3394

>  <Formula> (703)
C3H9NO3

>  <MolWeight> (703)
107.10846

>  <Cat> (703)
S5625

>  <Name> (703)
Ammonium lactate

>  <Synonyms> (703)
Lac-hydrin

>  <Target> (703)
Bacterial

>  <Form> (703)
free base

>  <CAS> (703)
515-98-0

>  <URL> (703)
https://www.selleckchem.com/products/ammonium-iactate.html

$$$$
S5662 Ranitidine.cdx
csChFnd80/02122510012D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.9605    4.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    4.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    4.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590    4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    5.9436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227    6.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814    3.5975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9337    3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9237    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2760    3.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2659    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6182    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9036    0.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6082    1.7146    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   14.2458    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
 15 17  1  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
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (704)
3397

>  <Formula> (704)
C13H22N4O3S

>  <MolWeight> (704)
314.40378

>  <Cat> (704)
S5662

>  <Name> (704)
Ranitidine

>  <Synonyms> (704)
AH-19065

>  <Target> (704)
Histamine Receptor

>  <Form> (704)
free base

>  <CAS> (704)
66357-35-5

>  <URL> (704)
https://www.selleckchem.com/products/ranitidine.html

$$$$
S5241 Lapatinib ditosylate monohydrate.cdx
csChFnd80/02122510012D

 63 66  0  0  0  0  0  0  0  0999 V2000
   18.4104    4.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4104    3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6189    8.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0189    6.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    6.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6189    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7011    4.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7011    3.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9093    2.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1176    3.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1176    4.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9093    5.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9093    6.6359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.9093    8.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3093    6.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5093    6.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9093    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6975    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6433    7.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6433    5.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8557    5.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8557    8.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0682    7.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0682    5.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2806    5.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4931    7.3172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2806    8.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2806    9.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4931   11.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9179   10.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9179   11.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1304   12.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3428   11.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5552   12.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (705)
3411

>  <Formula> (705)
C43H44ClFN4O11S3

>  <MolWeight> (705)
943.4760632

>  <Cat> (705)
S5241

>  <Name> (705)
Lapatinib ditosylate monohydrate

>  <Synonyms> (705)
Lapatinib ditoluenesulfonate monohydrate, Lapatinib tosilate, Lapatinib tosilate hydrate

>  <Target> (705)
HER2

>  <Form> (705)
ditosylate monohydrate

>  <CAS> (705)
388082-78-8

>  <URL> (705)
https://www.selleckchem.com/products/lapatinib-ditosylate-monohydrate.html

$$$$
S5254 Dasatinib hydrochloride.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (706)
3412

>  <Formula> (706)
C22H27Cl2N7O2S

>  <MolWeight> (706)
524.46648

>  <Cat> (706)
S5254

>  <Name> (706)
Dasatinib hydrochloride

>  <Synonyms> (706)
BMS-354825 HCl

>  <Target> (706)
Bcr-Abl,kit,Src

>  <Form> (706)
hydrochloride

>  <CAS> (706)
854001-07-3

>  <URL> (706)
https://www.selleckchem.com/products/dasatinib-hydrochloride.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (707)
3424

>  <Formula> (707)
C21H28O2

>  <MolWeight> (707)
312.44582

>  <Cat> (707)
S5709

>  <Name> (707)
Norgestrel

>  <Synonyms> (707)
WY-3707, SH-70850, SH-850, FH 122-A

>  <Target> (707)
ROS

>  <Form> (707)
free base

>  <CAS> (707)
6533-00-2

>  <URL> (707)
http://selleckchem.com/products/norgestrel.html

$$$$
S5714 lurasidone.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (708)
3426

>  <Formula> (708)
C28H36N4O2S

>  <MolWeight> (708)
492.67604

>  <Cat> (708)
S5714

>  <Name> (708)
lurasidone

>  <Synonyms> (708)
SM-13496

>  <Target> (708)
5-HT Receptor,Dopamine Receptor

>  <Form> (708)
free base

>  <CAS> (708)
367514-87-2

>  <URL> (708)
http://selleckchem.com/products/lurasidone.html

$$$$
S5716 Abemaciclib.cdx
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>  <Mol_ID> (709)
3427

>  <Formula> (709)
C27H32F2N8

>  <MolWeight> (709)
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>  <Cat> (709)
S5716

>  <Name> (709)
Abemaciclib (LY2835219)

>  <Synonyms> (709)
LY2835219

>  <Target> (709)
CDK

>  <Form> (709)
free base

>  <CAS> (709)
1231929-97-7

>  <URL> (709)
http://selleckchem.com/products/abemaciclib.html

$$$$

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>  <Mol_ID> (710)
3448

>  <Formula> (710)
C15H24ClNO3

>  <MolWeight> (710)
301.80896

>  <Cat> (710)
S4344

>  <Name> (710)
Oxprenolol HCl

>  <Synonyms> (710)
N/A

>  <Target> (710)
Adrenergic Receptor

>  <Form> (710)
hydrochloride

>  <CAS> (710)
6452-73-9

>  <URL> (710)
http://www.selleckchem.com/products/oxprenolol-hcl.html

$$$$

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105107  1  0  0  0  0
107108  1  0  0  0  0
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> (711)
3449

>  <Formula> (711)
C72H85N19O18S5

>  <MolWeight> (711)
1664.8868

>  <Cat> (711)
S4354

>  <Name> (711)
Thiostrepton

>  <Synonyms> (711)
Alaninamide, Bryamycin, Thiactin

>  <Target> (711)
Others

>  <Form> (711)
Free Base

>  <CAS> (711)
1393-48-2

>  <URL> (711)
http://www.selleckchem.com/products/thiostrepton.html

$$$$

csChFnd80/02122510012D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 11  7  1  0  0  0  0
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 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
  8 19  2  0  0  0  0
  9 20  1  0  0  0  0
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  9 24  1  0  0  0  0
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 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (712)
3451

>  <Formula> (712)
C24H26N2O6

>  <MolWeight> (712)
438.47304

>  <Cat> (712)
S4367

>  <Name> (712)
Suxibuzone

>  <Synonyms> (712)
N/A

>  <Target> (712)
Others

>  <Form> (712)
Free Base

>  <CAS> (712)
27470-51-5

>  <URL> (712)
http://www.selleckchem.com/products/suxibuzone.html

$$$$

csChFnd80/02122510012D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 21  1  1  0  0  0
  9 22  1  1  0  0  0
  5 23  1  1  0  0  0
  4 24  1  1  0  0  0
  2 25  1  1  0  0  0
 18 26  1  0  0  0  0
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 29 18  2  0  0  0  0
 28 30  2  0  0  0  0
 10 31  1  6  0  0  0
M  END
>  <Mol_ID> (713)
3453

>  <Formula> (713)
C23H34O5

>  <MolWeight> (713)
390.51306

>  <Cat> (713)
S4396

>  <Name> (713)
Digoxigenin

>  <Synonyms> (713)
Lanadigigenin

>  <Target> (713)
Others

>  <Form> (713)
Free Base

>  <CAS> (713)
1672-46-4

>  <URL> (713)
http://www.selleckchem.com/products/digoxigenin.html

$$$$

csChFnd80/02122510012D

 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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 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> (714)
3454

>  <Formula> (714)
C14H20N2O2

>  <MolWeight> (714)
248.3208

>  <Cat> (714)
S4406

>  <Name> (714)
Pindolol

>  <Synonyms> (714)
N/A

>  <Target> (714)
5-HT Receptor

>  <Form> (714)
Free Base

>  <CAS> (714)
13523-86-9

>  <URL> (714)
http://www.selleckchem.com/products/pindolol.html

$$$$

csChFnd80/02122510012D

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.2264    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6513    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7388    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0761    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3465    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    9.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9800    5.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    5.9375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    7.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7800    5.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  9  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 11 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (715)
3464

>  <Formula> (715)
C29H37N7O5S

>  <MolWeight> (715)
595.71298

>  <Cat> (715)
S5078

>  <Name> (715)
Osimertinib mesylate

>  <Synonyms> (715)
AZD9291 mesylate

>  <Target> (715)
EGFR

>  <Form> (715)
mesylate

>  <CAS> (715)
1421373-66-1

>  <URL> (715)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/02122510012D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (716)
3466

>  <Formula> (716)
C14H14O3

>  <MolWeight> (716)
230.25916

>  <Cat> (716)
S5177

>  <Name> (716)
Naproxen

>  <Synonyms> (716)
N/A

>  <Target> (716)
COX

>  <Form> (716)
Free Base

>  <CAS> (716)
22204-53-1

>  <URL> (716)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/02122510012D

 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
    2.4249    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  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
  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
 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
 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> (717)
3481

>  <Formula> (717)
C18H24ClNO3

>  <MolWeight> (717)
337.84106

>  <Cat> (717)
S5669

>  <Name> (717)
Isoxsuprine hydrochloride

>  <Synonyms> (717)
N/A

>  <Target> (717)
Adrenergic Receptor

>  <Form> (717)
hydrochloride

>  <CAS> (717)
579-56-6

>  <URL> (717)
http://www.selleckchem.com/products/isoxsuprine-hydrochloride.html

$$$$

csChFnd80/02122510012D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (718)
3482

>  <Formula> (718)
C16H21Cl2N3

>  <MolWeight> (718)
326.26404

>  <Cat> (718)
S5670

>  <Name> (718)
Chloropyramine hydrochloride

>  <Synonyms> (718)
Halopyramine hydrochloride

>  <Target> (718)
Histamine Receptor

>  <Form> (718)
hydrochloride

>  <CAS> (718)
6170-42-9

>  <URL> (718)
http://www.selleckchem.com/products/chloropyramine-hydrochloride.html

$$$$

csChFnd80/02122510012D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (719)
3489

>  <Formula> (719)
C15H8N2O2

>  <MolWeight> (719)
248.23622

>  <Cat> (719)
S5686

>  <Name> (719)
Tryptanthrin

>  <Synonyms> (719)
N/A

>  <Target> (719)
Immunology & Inflammation related

>  <Form> (719)
Free Base

>  <CAS> (719)
13220-57-0

>  <URL> (719)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/02122510012D

 41 44  0  0  0  0  0  0  0  0999 V2000
    5.9799    4.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816    4.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    5.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8405    5.8870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    6.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1784    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6001    2.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    3.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341    8.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766    7.7377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    5.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    2.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1565    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3910    2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548    8.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    8.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    8.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5130    5.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.4911    4.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8914    6.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6116    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   10.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8476    4.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    9.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8257    3.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260    6.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1822    4.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1603    3.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5606    5.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  2  0  0  0  0
 18 25  1  0  0  0  0
 26 19  1  0  0  0  0
 20 27  1  0  0  0  0
 21 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  1  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (720)
3498

>  <Formula> (720)
C33H35FN2O5

>  <MolWeight> (720)
558.6398032

>  <Cat> (720)
S5715

>  <Name> (720)
Atorvastatin

>  <Synonyms> (720)
N/A

>  <Target> (720)
Autophagy,HMG-CoA Reductase

>  <Form> (720)
Free Base

>  <CAS> (720)
134523-00-5

>  <URL> (720)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/02122510012D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4307    4.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0060    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2259    0.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053    4.2198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
  6  8  1  0  0  0  0
  4  5  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (721)
3506

>  <Formula> (721)
C12H18N2O4

>  <MolWeight> (721)
254.28232

>  <Cat> (721)
S5735

>  <Name> (721)
Midodrine

>  <Synonyms> (721)
N/A

>  <Target> (721)
Adrenergic Receptor

>  <Form> (721)
Free Base

>  <CAS> (721)
42794-76-3

>  <URL> (721)
http://www.selleckchem.com/products/midodrine.html

$$$$

csChFnd80/02122510012D

 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
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (722)
3544

>  <Formula> (722)
C19H21N5O4

>  <MolWeight> (722)
383.40114

>  <Cat> (722)
S5780

>  <Name> (722)
Prazosin

>  <Synonyms> (722)
N/A

>  <Target> (722)
Adrenergic Receptor

>  <Form> (722)
Free Base

>  <CAS> (722)
19216-56-9

>  <URL> (722)
http://www.selleckchem.com/products/prazosin.html

$$$$

csChFnd80/02122510012D

 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
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    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
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   16.3253    7.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (723)
3545

>  <Formula> (723)
C28H27NO4S

>  <MolWeight> (723)
473.58328

>  <Cat> (723)
S5781

>  <Name> (723)
Raloxifene

>  <Synonyms> (723)
Keoxifene, Pharoxifene, LY-139481, LY-156758, CCRIS-7129

>  <Target> (723)
Estrogen/progestogen Receptor

>  <Form> (723)
Free Base

>  <CAS> (723)
84449-90-1

>  <URL> (723)
http://www.selleckchem.com/products/raloxifene.html

$$$$

csChFnd80/02122510012D

 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
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    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
    4.8840    3.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    6.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6163    5.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2319    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    6.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3188    6.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    1.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571    3.5325    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
   11.9771    1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3497    1.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2748    2.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6474    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5725    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9451    3.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8702    4.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3925    1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  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> (724)
3549

>  <Formula> (724)
C31H44N2O5S

>  <MolWeight> (724)
556.75646

>  <Cat> (724)
S5787

>  <Name> (724)
Dronedarone

>  <Synonyms> (724)
SR33589

>  <Target> (724)
Adrenergic Receptor

>  <Form> (724)
Free Base

>  <CAS> (724)
141626-36-0

>  <URL> (724)
http://www.selleckchem.com/products/dronedarone.html

$$$$

csChFnd80/02122510012D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    6.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    8.8326    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
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6414    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9000    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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
 15  1  2  0  0  0  0
  5  2  2  0  0  0  0
 19  2  1  0  0  0  0
  3  9  2  0  0  0  0
  4  3  1  0  0  0  0
  6  3  1  0  0  0  0
 14  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6 11  2  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 14  8  1  0  0  0  0
  9 12  1  0  0  0  0
 18 10  1  0  0  0  0
 11 17  1  0  0  0  0
 17 12  2  0  0  0  0
 13 23  2  0  0  0  0
 16 25  2  0  0  0  0
 24 16  1  0  0  0  0
 20 18  1  0  0  0  0
 28 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27 20  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (725)
3552

>  <Formula> (725)
C22H23N5O

>  <MolWeight> (725)
373.45092

>  <Cat> (725)
S5793

>  <Name> (725)
Motesanib (AMG-706)

>  <Synonyms> (725)
N/A

>  <Target> (725)
VEGFR

>  <Form> (725)
Free Base

>  <CAS> (725)
453562-69-1

>  <URL> (725)
http://www.selleckchem.com/products/motesanib-amg-706.html

$$$$

csChFnd80/02122510012D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.3472    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3472    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1113    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5626    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5626    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7919    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8821    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    2.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0036    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4590    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2019    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (726)
3560

>  <Formula> (726)
C20H26N2O3

>  <MolWeight> (726)
342.43204

>  <Cat> (726)
S5806

>  <Name> (726)
Cilostamide

>  <Synonyms> (726)
OPC 3689

>  <Target> (726)
PDE

>  <Form> (726)
Free Base

>  <CAS> (726)
68550-75-4

>  <URL> (726)
http://www.selleckchem.com/products/cilostamide.html

$$$$

csChFnd80/02122510012D

 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
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   12.1242    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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> (727)
3565

>  <Formula> (727)
C22H28ClNO5

>  <MolWeight> (727)
421.91442

>  <Cat> (727)
S5812

>  <Name> (727)
Choline Fenofibrate

>  <Synonyms> (727)
ABT-335

>  <Target> (727)
PPAR

>  <Form> (727)
Free Base

>  <CAS> (727)
856676-23-8

>  <URL> (727)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/02122510012D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7986    3.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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 17 19  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (728)
3566

>  <Formula> (728)
C12H17N3O3S

>  <MolWeight> (728)
283.34668

>  <Cat> (728)
S5814

>  <Name> (728)
cariporide

>  <Synonyms> (728)
HOE-642

>  <Target> (728)
Sodium Channel

>  <Form> (728)
Free Base

>  <CAS> (728)
159138-80-4

>  <URL> (728)
http://www.selleckchem.com/products/cariporide.html

$$$$

csChFnd80/02122510012D

 35 37  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 33  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
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  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
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  8 14  2  0  0  0  0
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 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
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 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
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 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (729)
3675

>  <Formula> (729)
C22H26N2O9

>  <MolWeight> (729)
462.44984

>  <Cat> (729)
S6068

>  <Name> (729)
Doxycycline monohydrate

>  <Synonyms> (729)
N/A

>  <Target> (729)
Antibiotics

>  <Form> (729)
monohydrate

>  <CAS> (729)
17086-28-1

>  <URL> (729)
http://www.selleck.cn/products/doxycycline-monohydrate.html

$$$$

csChFnd80/02122510012D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (730)
3737

>  <Formula> (730)
C6H5NO2

>  <MolWeight> (730)
123.1094

>  <Cat> (730)
S6249

>  <Name> (730)
Picolinic acid (PCL 016)

>  <Synonyms> (730)
N/A

>  <Target> (730)
Immunology & Inflammation related

>  <Form> (730)
free base

>  <CAS> (730)
98-98-6

>  <URL> (730)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/02122510012D

 42 41  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  1  7  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 27 28  1  0  0  0  0
  6 21  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
>  <Mol_ID> (731)
3770

>  <Formula> (731)
C26H38Cl2N10O4

>  <MolWeight> (731)
625.55052

>  <Cat> (731)
S6288

>  <Name> (731)
Chlorhexidine diacetate

>  <Synonyms> (731)
Hibitane diacetate

>  <Target> (731)
Anti-infection

>  <Form> (731)
diacetate

>  <CAS> (731)
56-95-1

>  <URL> (731)
http://www.selleck.cn/products/chlorhexidine-diacetate.html

$$$$

csChFnd80/02122510012D

 22 22  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 12 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (732)
3814

>  <Formula> (732)
C16H24N2O4

>  <MolWeight> (732)
308.37276

>  <Cat> (732)
S1591

>  <Name> (732)
Bestatin (NK421)

>  <Synonyms> (732)
Ubenimex,NK421

>  <Target> (732)
Immunology & Inflammation related

>  <Form> (732)
Free Base

>  <CAS> (732)
58970-76-6

>  <URL> (732)
http://www.selleck.cn/products/Ubenimex(Bestatin).html

$$$$

csChFnd80/02122510012D

 16 16  0  0  0  0  0  0  0  0999 V2000
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  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (733)
3817

>  <Formula> (733)
C12H15ClO3

>  <MolWeight> (733)
242.6987

>  <Cat> (733)
S1820

>  <Name> (733)
Clofibrate

>  <Target> (733)
Others

>  <Form> (733)
Free Base

>  <CAS> (733)
637-07-0

>  <URL> (733)
http://www.selleck.cn/products/Clofibrate(Atromid-S).html

$$$$

csChFnd80/02122510012D

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  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
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    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
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   11.8539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6933    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
  2 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 16 27  2  0  0  0  0
  5 28  1  1  0  0  0
 11 29  1  6  0  0  0
 12 30  1  1  0  0  0
  9 31  1  1  0  0  0
 10 32  1  6  0  0  0
M  END
>  <Mol_ID> (734)
3820

>  <Formula> (734)
C26H33NO2

>  <MolWeight> (734)
391.54572

>  <Cat> (734)
S2246

>  <Name> (734)
Abiraterone Acetate (CB7630)

>  <Synonyms> (734)
CB7630, CB-7630

>  <Target> (734)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (734)
Acetate

>  <CAS> (734)
154229-18-2

>  <URL> (734)
http://www.selleck.cn/products/Abiraterone-Acetate-CB7630.html

$$$$

csChFnd80/02122510012D

 31 35  0  0  0  0  0  0  0  0999 V2000
    3.4240    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    2.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141    5.3602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7447    6.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4423    7.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    7.5296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0542    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (735)
3825

>  <Formula> (735)
C23H21N5O3

>  <MolWeight> (735)
415.44454

>  <Cat> (735)
S2780

>  <Name> (735)
I-BET151 (GSK1210151A)

>  <Synonyms> (735)
N/A

>  <Target> (735)
Epigenetic Reader Domain

>  <Form> (735)
Free Base

>  <CAS> (735)
1300031-49-5

>  <URL> (735)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/02122510012D

 29 31  0  0  0  0  0  0  0  0999 V2000
   15.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7001    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 29 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (736)
3826

>  <Formula> (736)
C24H29N3O2

>  <MolWeight> (736)
391.50596

>  <Cat> (736)
S2799

>  <Name> (736)
Daporinad

>  <Synonyms> (736)
FK866, APO866

>  <Target> (736)
Autophagy,NAMPT,Transferase

>  <Form> (736)
Free Base

>  <CAS> (736)
658084-64-1

>  <URL> (736)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/02122510012D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (737)
3827

>  <Formula> (737)
C13H8Cl2N2O4

>  <MolWeight> (737)
327.11962

>  <Cat> (737)
S3030

>  <Name> (737)
Niclosamide (BAY2353)

>  <Synonyms> (737)
Niclocide, NSC 178296

>  <Target> (737)
Autophagy,STAT

>  <Form> (737)
Free Base

>  <CAS> (737)
50-65-7

>  <URL> (737)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/02122510012D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   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
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    1.2125    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    3.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    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  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 15 21  1  6  0  0  0
  9 14  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (738)
3828

>  <Formula> (738)
C14H20ClN3O3S

>  <MolWeight> (738)
345.8449

>  <Cat> (738)
S4316

>  <Name> (738)
Clopamide

>  <Synonyms> (738)
N/A

>  <Target> (738)
Others

>  <Form> (738)
Free Base

>  <CAS> (738)
636-54-4

>  <URL> (738)
http://www.selleck.cn/products/clopamide.html

$$$$

csChFnd80/02122510012D

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    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
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3000    5.1193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9000    5.1193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (739)
3834

>  <Formula> (739)
C28H34Cl2F2N2O

>  <MolWeight> (739)
523.4851664

>  <Cat> (739)
S5796

>  <Name> (739)
Vanoxerine dihydrochloride

>  <Synonyms> (739)
GBR-12909

>  <Target> (739)
Dopamine Receptor

>  <Form> (739)
dihydrochloride

>  <CAS> (739)
67469-78-7

>  <URL> (739)
http://www.selleck.cn/products/vanoxerine-dihydrochloride.html

$$$$

csChFnd80/02122510012D

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.8984    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7214    0.2668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7221    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    1.3751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8007    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975    2.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5989    5.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006    5.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2657    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2656    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    5.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4781    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4782    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
 18  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
 10  5  2  0  0  0  0
 16  5  1  0  0  0  0
 19  6  1  0  0  0  0
 11  7  1  0  0  0  0
  8 11  1  0  0  0  0
  9  8  2  0  0  0  0
 12  9  1  0  0  0  0
 14 10  1  0  0  0  0
 10 13  1  0  0  0  0
 13 12  2  0  0  0  0
 20 14  1  0  0  0  0
 15 20  1  0  0  0  0
 21 15  1  0  0  0  0
 17 21  1  0  0  0  0
 22 17  1  0  0  0  0
 24 18  2  0  0  0  0
 23 19  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (740)
3841

>  <Formula> (740)
C18H21N3O2S

>  <MolWeight> (740)
343.44324

>  <Cat> (740)
S5885

>  <Name> (740)
Rabeprazole Related Compound E

>  <Synonyms> (740)
Rabeprazole thioether

>  <Target> (740)
Proton Pump

>  <Form> (740)
Free Base

>  <CAS> (740)
117977-21-6

>  <URL> (740)
http://www.selleck.cn/products/rabeprazole-related-compound-e.html

$$$$

csChFnd80/02122510012D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    7.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    6.1124    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
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.6290    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290    7.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    8.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  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
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (741)
3847

>  <Formula> (741)
C16H21Cl2N3O2

>  <MolWeight> (741)
358.26284

>  <Cat> (741)
S5939

>  <Name> (741)
Bendamustine (SDX105)

>  <Synonyms> (741)
SDX105

>  <Target> (741)
Others

>  <Form> (741)
Free Base

>  <CAS> (741)
16506-27-7

>  <URL> (741)
http://www.selleck.cn/products/bendamustine.html

$$$$

csChFnd80/02122510012D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8774    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072    3.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7321    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1568    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1569    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (742)
3861

>  <Formula> (742)
C18H27NO3

>  <MolWeight> (742)
305.41188

>  <Cat> (742)
S6409

>  <Name> (742)
Zucapsaicin

>  <Synonyms> (742)
N/A

>  <Target> (742)
TRP Channel

>  <Form> (742)
Free Base

>  <CAS> (742)
25775-90-0

>  <URL> (742)
http://www.selleck.cn/products/zucapsaicin.html

$$$$

csChFnd80/02122510012D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.1556    3.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    3.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    4.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    1.0413    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2539    2.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    4.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    0.7516    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6620    2.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    3.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7854    3.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864    1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650    2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (743)
3863

>  <Formula> (743)
C9H14N4O3

>  <MolWeight> (743)
226.23246

>  <Cat> (743)
S6411

>  <Name> (743)
Nimorazole

>  <Synonyms> (743)
N/A

>  <Target> (743)
Bacterial

>  <Form> (743)
Free Base

>  <CAS> (743)
6506-37-2

>  <URL> (743)
http://www.selleck.cn/products/nimorazole.html

$$$$

csChFnd80/02122510012D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8361    6.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    8.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   11.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536   10.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4620   12.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4620   11.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743   13.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    4.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    6.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8870   11.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    4.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6744   10.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8868   12.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743   14.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  4  2  0  0  0  0
  6  3  1  0  0  0  0
 12  4  1  0  0  0  0
  5  6  2  0  0  0  0
  9  6  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 10 14  1  0  0  0  0
 23 10  2  0  0  0  0
 11 25  1  0  0  0  0
 11 24  1  0  0  0  0
 18 12  1  0  0  0  0
 16 13  1  0  0  0  0
 14 17  1  0  0  0  0
 28 14  2  0  0  0  0
 15 16  2  0  0  0  0
 19 15  1  0  0  0  0
 26 16  1  0  0  0  0
 17 18  1  0  0  0  0
 29 19  1  0  0  0  0
 19 27  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  2  0  0  0  0
 27 22  1  0  0  0  0
 23 30  1  0  0  0  0
 31 28  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (744)
3865

>  <Formula> (744)
C23H26N6O2

>  <MolWeight> (744)
418.49154

>  <Cat> (744)
S6414

>  <Name> (744)
Apilimod (STA-5326)

>  <Synonyms> (744)
STA-5326

>  <Target> (744)
Interleukins,PIKfyve

>  <Form> (744)
Free Base

>  <CAS> (744)
541550-19-0

>  <URL> (744)
http://www.selleck.cn/products/apilimod.html

$$$$

csChFnd80/02122510012D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8413    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.4207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4836    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2836    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2811    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6763    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (745)
3885

>  <Formula> (745)
C17H19N3O2S

>  <MolWeight> (745)
329.41666

>  <Cat> (745)
S6438

>  <Name> (745)
Ufiprazole

>  <Synonyms> (745)
Omeprazole sulfide

>  <Target> (745)
Proton Pump

>  <Form> (745)
Free Base

>  <CAS> (745)
73590-85-9

>  <URL> (745)
http://www.selleck.cn/products/ufiprazole.html

$$$$

csChFnd80/02122510012D

 47 49  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  1  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  6  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  2  0  0  0  0
 33 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  2  0  0  0  0
 37 43  1  0  0  0  0
 39 44  1  0  0  0  0
 41 45  1  0  0  0  0
 43 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
>  <Mol_ID> (746)
3888

>  <Formula> (746)
C33H44N4O10

>  <MolWeight> (746)
656.72326

>  <Cat> (746)
S6441

>  <Name> (746)
Riboflavin Tetrabutyrate

>  <Synonyms> (746)
N/A

>  <Target> (746)
Others

>  <Form> (746)
Tetrabutyrate

>  <CAS> (746)
752-56-7

>  <URL> (746)
http://www.selleck.cn/products/riboflavin-tetrabutyrate.html

$$$$

csChFnd80/02122510012D

 35 36  0  0  0  0  0  0  0  0999 V2000
   10.9119    7.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.6866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.9866    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.7866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5866    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    6.0956    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9454    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8832    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
  9 10  1  0  0  0  0
 18 19  1  0  0  0  0
 25 26  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  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
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
M  END
>  <Mol_ID> (747)
3899

>  <Formula> (747)
C24H30ClN3O7

>  <MolWeight> (747)
507.9639

>  <Cat> (747)
S6455

>  <Name> (747)
Clebopride malate

>  <Synonyms> (747)
N/A

>  <Target> (747)
Dopamine Receptor

>  <Form> (747)
malate

>  <CAS> (747)
57645-91-7

>  <URL> (747)
http://www.selleck.cn/products/clebopride.html

$$$$

csChFnd80/02122510012D

 24 26  0  0  0  0  0  0  0  0999 V2000
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    6.6338    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (748)
3921

>  <Formula> (748)
C14H14ClFN8

>  <MolWeight> (748)
348.7659632

>  <Cat> (748)
S2162

>  <Name> (748)
AZD1480

>  <Synonyms> (748)
N/A

>  <Target> (748)
JAK

>  <Form> (748)
free base

>  <CAS> (748)
935666-88-9

>  <URL> (748)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/02122510012D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    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
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  1  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
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 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
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 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (749)
3928

>  <Formula> (749)
C15H18N2O9

>  <MolWeight> (749)
370.31142

>  <Cat> (749)
S6484

>  <Name> (749)
uridine triacetate

>  <Synonyms> (749)
Vistonuridine, PN401

>  <Target> (749)
Others

>  <Form> (749)
triacetate

>  <CAS> (749)
4105-38-8

>  <URL> (749)
http://www.selleck.cn/products/uridine-triacetate.html

$$$$

csChFnd80/02122510012D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    4.2430    2.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    5.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
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  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
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 13 16  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (750)
3976

>  <Formula> (750)
C19H18N4OS

>  <MolWeight> (750)
350.43742

>  <Cat> (750)
S6565

>  <Name> (750)
JK184

>  <Synonyms> (750)
N/A

>  <Target> (750)
Hedgehog/Smoothened

>  <Form> (750)
free base

>  <CAS> (750)
315703-52-7

>  <URL> (750)
http://www.selleck.cn/products/jk184.html

$$$$

csChFnd80/02122510012D

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 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 25  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (751)
3990

>  <Formula> (751)
C25H36O6

>  <MolWeight> (751)
432.54974

>  <Cat> (751)
S6590

>  <Name> (751)
Hydrocortisone butyrate

>  <Synonyms> (751)
N/A

>  <Target> (751)
Others

>  <Form> (751)
free base

>  <CAS> (751)
13609-67-1

>  <URL> (751)
http://www.selleck.cn/products/hydrocortisone-butyrate.html

$$$$

csChFnd80/02122510012D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    1.2124    0.7000    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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    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 12  1  0  0  0  0
 14  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16 10  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (752)
3991

>  <Formula> (752)
C15H14O3

>  <MolWeight> (752)
242.26986

>  <Cat> (752)
S6601

>  <Name> (752)
(¡À)-Equol

>  <Synonyms> (752)
N/A

>  <Target> (752)
Estrogen/progestogen Receptor

>  <Form> (752)
free base

>  <CAS> (752)
94105-90-5

>  <URL> (752)
https://www.selleckchem.com/products/equol-1.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/02122510012D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (753)
4001

>  <Formula> (753)
C18H18N2O4

>  <MolWeight> (753)
326.34652

>  <Cat> (753)
S8043

>  <Name> (753)
Scriptaid

>  <Synonyms> (753)
GCK 1026

>  <Target> (753)
HDAC

>  <Form> (753)
free base

>  <CAS> (753)
287383-59-9

>  <URL> (753)
http://selleckchem.com/products/scriptaid.html

$$$$
P505-15.cdx
csChFnd80/02122510012D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   10.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2077    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6077    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0403    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262    1.7825    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  1  0  0  0
M  END
>  <Mol_ID> (754)
4003

>  <Formula> (754)
C19H24ClN9O

>  <MolWeight> (754)
429.90656

>  <Cat> (754)
S8032

>  <Name> (754)
PRT062607 (P505-15) HCl

>  <Synonyms> (754)
BIIB057, PRT-2607

>  <Target> (754)
FAK,FLT3,Mixed Lineage Kinase,PAK,Pyk2,Src,Syk

>  <Form> (754)
Hydrochloride

>  <CAS> (754)
1370261-97-4

>  <URL> (754)
http://selleckchem.com/products/prt062607-p505-15-hcl.html

$$$$
p276-00.cdx
csChFnd80/02122510012D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4030    6.4132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9704    7.7447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7299    5.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7667    6.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    8.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0098    1.5531    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 10 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  1  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 21 17  1  6  0  0  0
M  END
>  <Mol_ID> (755)
4004

>  <Formula> (755)
C21H21Cl2NO5

>  <MolWeight> (755)
438.30114

>  <Cat> (755)
S8058

>  <Name> (755)
Riviciclib hydrochloride (P276-00)

>  <Synonyms> (755)
N/A

>  <Target> (755)
Apoptosis related,CDK

>  <Form> (755)
hydrochloride

>  <CAS> (755)
920113-03-7

>  <URL> (755)
http://selleckchem.com/products/p276-00.html

$$$$
DEPEN (penicillamine).cdx
csChFnd80/02122510012D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5142    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  6  0  0  0
M  END
>  <Mol_ID> (756)
4005

>  <Formula> (756)
C5H11NO2S

>  <MolWeight> (756)
149.21134

>  <Cat> (756)
S1853

>  <Name> (756)
Penicillamine

>  <Synonyms> (756)
Dimethyl Cysteine

>  <Target> (756)
Others

>  <Form> (756)
free base

>  <CAS> (756)
52-67-5

>  <URL> (756)
http://selleckchem.com/products/Penicillamine(Cuprimine).html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/02122510012D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4641    2.6922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.5249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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AG 1296

>  <Target> (761)
Apoptosis related,c-Kit,FGFR,PDGFR

>  <Form> (761)
free base

>  <CAS> (761)
146535-11-7

>  <URL> (761)
http://selleckchem.com/products/tyrphostin-ag-1296-ag-1296.html

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>  <Formula> (762)
C24H38Cl3N7

>  <MolWeight> (762)
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>  <Cat> (762)
S8031

>  <Name> (762)
NSC 23766

>  <Synonyms> (762)
N/A

>  <Target> (762)
Rho

>  <Form> (762)
HCl

>  <CAS> (762)
1177865-17-6

>  <URL> (762)
http://selleckchem.com/products/nsc-23766.html

$$$$
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csChFnd80/02122510012D

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>  <Mol_ID> (763)
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>  <Formula> (763)
C45H50ClN7O7S

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>  <Cat> (763)
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>  <Name> (763)
Venetoclax (ABT-199)

>  <Synonyms> (763)
GDC-0199

>  <Target> (763)
Autophagy,Bcl-2

>  <Form> (763)
free base

>  <CAS> (763)
1257044-40-8

>  <URL> (763)
http://selleckchem.com/products/abt-199.html

$$$$
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C24H32N6O3

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>  <Cat> (764)
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>  <Name> (764)
GDC-0349

>  <Synonyms> (764)
RG-7603

>  <Target> (764)
mTOR

>  <Form> (764)
free base

>  <CAS> (764)
1207360-89-1

>  <URL> (764)
http://selleckchem.com/products/gdc-0349.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/02122510012D

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    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    2.4534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  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  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  2  0  0  0  0
  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (765)
4037

>  <Formula> (765)
C10H17ClN2O4S3

>  <MolWeight> (765)
360.90098

>  <Cat> (765)
S1375

>  <Name> (765)
Dorzolamide HCl

>  <Synonyms> (765)
MK-507 (L-671152) HCl

>  <Target> (765)
Carbonic Anhydrase

>  <Form> (765)
Hydrochloride

>  <CAS> (765)
130693-82-2

>  <URL> (765)
http://selleckchem.com/products/Dorzolamide-HCL.html

$$$$
Cidofovir .cdx
csChFnd80/02122510012D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (766)
4042

>  <Formula> (766)
C8H14N3O6P

>  <MolWeight> (766)
279.187021

>  <Cat> (766)
S1516

>  <Name> (766)
Cidofovir

>  <Synonyms> (766)
HPMPC,Vistide,GS 0504

>  <Target> (766)
CMV,DNA/RNA Synthesis

>  <Form> (766)
Free Base

>  <CAS> (766)
113852-37-2

>  <URL> (766)
http://selleckchem.com/products/Cidofovir.html

$$$$
RAD51 inhibitor RI-1.cdx
csChFnd80/02122510012D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    4.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    4.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    6.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    5.2610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    2.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1522    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  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  9  1  0  0  0  0
 13 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 11 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
M  END
>  <Mol_ID> (767)
4062

>  <Formula> (767)
C14H11Cl3N2O3

>  <MolWeight> (767)
361.60774

>  <Cat> (767)
S8077

>  <Name> (767)
RI-1

>  <Synonyms> (767)
RAD51 inhibitor 1

>  <Target> (767)
RAD51

>  <Form> (767)
free base

>  <CAS> (767)
415713-60-9

>  <URL> (767)
http://selleckchem.com/products/ri-1.html

$$$$
bms-345541.cdx
csChFnd80/02122510012D

 19 21  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 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
    7.1026    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    4.1694    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
    4.2040    5.2098    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (768)
4065

>  <Formula> (768)
C14H17N5

>  <MolWeight> (768)
255.31828

>  <Cat> (768)
S8044

>  <Name> (768)
BMS-345541

>  <Synonyms> (768)
N/A

>  <Target> (768)
I¦ÊB/IKK

>  <Form> (768)
free base

>  <CAS> (768)
445430-58-0

>  <URL> (768)
http://selleckchem.com/products/bms-345541.html

$$$$
Pacritinib (SB1518).cdx
csChFnd80/02122510012D

 35 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 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2539    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6233    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865    2.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
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 23 27  1  0  0  0  0
 26 28  1  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
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
M  END
>  <Mol_ID> (769)
4066

>  <Formula> (769)
C28H32N4O3

>  <MolWeight> (769)
472.57868

>  <Cat> (769)
S8057

>  <Name> (769)
Pacritinib (SB1518)

>  <Synonyms> (769)
N/A

>  <Target> (769)
FLT3,JAK

>  <Form> (769)
free base

>  <CAS> (769)
937272-79-2

>  <URL> (769)
http://selleckchem.com/products/pacritinib-sb1518.html

$$$$
PU-H71.cdx
csChFnd80/02122510012D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.3066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.4740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    7.7393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (770)
4068

>  <Formula> (770)
C18H21IN6O2S

>  <MolWeight> (770)
512.36781

>  <Cat> (770)
S8039

>  <Name> (770)
Zelavespib (PU-H71)

>  <Synonyms> (770)
NSC 750424

>  <Target> (770)
HSP (HSP90)

>  <Form> (770)
free base

>  <CAS> (770)
873436-91-0

>  <URL> (770)
http://selleckchem.com/products/pu-h71.html

$$$$
Nutlin-3b.cdx
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>  <Mol_ID> (771)
4073

>  <Formula> (771)
C30H30Cl2N4O4

>  <MolWeight> (771)
581.4896

>  <Cat> (771)
S8065

>  <Name> (771)
Nutlin-3b

>  <Synonyms> (771)
(+)-Nutlin-3

>  <Target> (771)
MDM2/MDMX

>  <Form> (771)
free base

>  <CAS> (771)
675576-97-3

>  <URL> (771)
http://selleckchem.com/products/nutlin-3b.html

$$$$
PF-00080665.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (772)
4075

>  <Formula> (772)
C26H35N7O6S

>  <MolWeight> (772)
573.6644

>  <Cat> (772)
S1579

>  <Name> (772)
Palbociclib (PD0332991) Isethionate

>  <Synonyms> (772)
N/A

>  <Target> (772)
CDK

>  <Form> (772)
Isethionate

>  <CAS> (772)
827022-33-3

>  <URL> (772)
http://selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/02122510012D

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 28 29  1  0  0  0  0
 24 29  1  1  0  0  0
 22 30  1  0  0  0  0
M  END
>  <Mol_ID> (773)
4076

>  <Formula> (773)
C21H21F3IN3O2

>  <MolWeight> (773)
531.3100196

>  <Cat> (773)
S8041

>  <Name> (773)
Cobimetinib (GDC-0973)

>  <Synonyms> (773)
RG7420,XL518

>  <Target> (773)
Apoptosis related,MEK

>  <Form> (773)
free base

>  <CAS> (773)
934660-93-2

>  <URL> (773)
http://selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
Riociguat(BAY 63-2521).cdx
csChFnd80/02122510012D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7563    7.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    8.3712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    9.5038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   10.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   11.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646   10.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972   11.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604   12.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910   12.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   10.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    4.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    4.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    5.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    2.4948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    3.9934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    1.9126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501    0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563    1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930    2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2889    0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575   13.4946    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6535    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 16 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 15 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (774)
4082

>  <Formula> (774)
C20H19FN8O2

>  <MolWeight> (774)
422.4156632

>  <Cat> (774)
S8135

>  <Name> (774)
Riociguat (BAY 63-2521)

>  <Synonyms> (774)
N/A

>  <Target> (774)
Guanylate Cyclase

>  <Form> (774)
free base

>  <CAS> (774)
625115-55-1

>  <URL> (774)
http://selleckchem.com/products/riociguat-bay-63-2521.html

$$$$
Resiquimod.cdx
csChFnd80/02122510012D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    4.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1917    4.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    5.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    5.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4014    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402    1.0404    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  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
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 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
M  END
>  <Mol_ID> (775)
4083

>  <Formula> (775)
C17H22N4O2

>  <MolWeight> (775)
314.38218

>  <Cat> (775)
S8133

>  <Name> (775)
Resiquimod (R-848)

>  <Synonyms> (775)
S28463

>  <Target> (775)
HCV,IFN,Interleukins,TLR,TNF-alpha

>  <Form> (775)
free base

>  <CAS> (775)
144875-48-9

>  <URL> (775)
http://selleckchem.com/products/resiquimod.html

$$$$
SCH58261.cdx
csChFnd80/02122510012D

 26 30  0  0  0  0  0  0  0  0999 V2000
    6.3765    3.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765    2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889    1.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014    2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014    3.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    3.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    2.7552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418    4.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2723    5.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8800    5.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9723    6.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3647    7.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6557    8.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433    9.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4029    8.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0138    1.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7897    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
  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
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  6  2  0  0  0  0
 11 13  1  0  0  0  0
  6  5  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 13  2  0  0  0  0
  4 21  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
M  END
>  <Mol_ID> (776)
4093

>  <Formula> (776)
C18H15N7O

>  <MolWeight> (776)
345.358

>  <Cat> (776)
S8104

>  <Name> (776)
SCH58261

>  <Synonyms> (776)
N/A

>  <Target> (776)
Adenosine Receptor

>  <Form> (776)
free base

>  <CAS> (776)
160098-96-4

>  <URL> (776)
http://selleckchem.com/products/sch58261.html

$$$$
Bitopertin (RG1678; RO-4917838).cdx
csChFnd80/02122510012D

 36 38  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 19 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  2  0  0  0  0
 27 36  1  0  0  0  0
M  END
>  <Mol_ID> (777)
4108

>  <Formula> (777)
C21H20F7N3O4S

>  <MolWeight> (777)
543.4550224

>  <Cat> (777)
S8219

>  <Name> (777)
Bitopertin

>  <Synonyms> (777)
RG1678, RO-4917838

>  <Target> (777)
Amino acid transporter,GlyT

>  <Form> (777)
free base

>  <CAS> (777)
845614-11-1

>  <URL> (777)
http://selleckchem.com/products/bitopertin-rg1678-ro-4917838.html

$$$$
SB366791.cdx
csChFnd80/02122510012D

 20 21  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
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C16H14ClNO2

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N/A

>  <Target> (778)
TRP Channel

>  <Form> (778)
free base

>  <CAS> (778)
472981-92-3

>  <URL> (778)
http://selleckchem.com/products/sb366791.html

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csChFnd80/02122510012D

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4124

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C13H9N5O5S2

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S8201

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BI-78D3

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N/A

>  <Target> (779)
JNK

>  <Form> (779)
free base

>  <CAS> (779)
883065-90-5

>  <URL> (779)
http://selleckchem.com/products/bi-78d3.html

$$$$
LY3023414.cdx
csChFnd80/02122510012D

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>  <Mol_ID> (780)
4149

>  <Formula> (780)
C23H26N4O3

>  <MolWeight> (780)
406.47754

>  <Cat> (780)
S8322

>  <Name> (780)
Samotolisib (LY3023414)

>  <Synonyms> (780)
GTPL8918

>  <Target> (780)
DNA-PK,mTOR,PI3K

>  <Form> (780)
free base

>  <CAS> (780)
1386874-06-1

>  <URL> (780)
http://selleckchem.com/products/ly3023414.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/02122510012D

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>  <Mol_ID> (781)
4201

>  <Formula> (781)
C15H18ClNaO4

>  <MolWeight> (781)
320.74379

>  <Cat> (781)
S8244

>  <Name> (781)
Etomoxir sodium salt

>  <Synonyms> (781)
(R)-(+)-Etomoxir sodium salt

>  <Target> (781)
Apoptosis related,CPT,Transferase

>  <Form> (781)
sodium salt

>  <CAS> (781)
828934-41-4

>  <URL> (781)
http://selleckchem.com/products/etomoxir-na-salt.html

$$$$
JNJ-42756493 (Erdafitinib).cdx
csChFnd80/02122510012D

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4206

>  <Formula> (782)
C25H30N6O2

>  <MolWeight> (782)
446.5447

>  <Cat> (782)
S8401

>  <Name> (782)
Erdafitinib (JNJ-42756493)

>  <Synonyms> (782)
N/A

>  <Target> (782)
Apoptosis related,c-Kit,c-RET,CSF-1R,FGFR,PDGFR,VEGFR

>  <Form> (782)
free base

>  <CAS> (782)
1346242-81-6

>  <URL> (782)
http://selleckchem.com/products/jnj-42756493-erdafitinib.html

$$$$
E7449.cdx
csChFnd80/02122510012D

 24 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (783)
4242

>  <Formula> (783)
C18H15N5O

>  <MolWeight> (783)
317.3446

>  <Cat> (783)
S8419

>  <Name> (783)
Stenoparib (E7449)

>  <Synonyms> (783)
2X-121, MGI25036

>  <Target> (783)
PARP

>  <Form> (783)
free base

>  <CAS> (783)
1140964-99-3

>  <URL> (783)
http://selleckchem.com/products/e7449.html

$$$$
BIX01294 3HCl.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (784)
4259

>  <Formula> (784)
C28H41Cl3N6O2

>  <MolWeight> (784)
600.02314

>  <Cat> (784)
S8006

>  <Name> (784)
BIX 01294

>  <Synonyms> (784)
N/A

>  <Target> (784)
Autophagy,G9a/GLP,Histone Methyltransferase,NSD

>  <Form> (784)
trihydrochloride

>  <CAS> (784)
1392399-03-9

>  <URL> (784)
http://selleckchem.com/products/bix-01294.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/02122510012D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (785)
4295

>  <Formula> (785)
C22H28O7

>  <MolWeight> (785)
404.45352

>  <Cat> (785)
S8558

>  <Name> (785)
Tofogliflozin(CSG 452)

>  <Synonyms> (785)
N/A

>  <Target> (785)
SGLT

>  <Form> (785)
hydrate

>  <CAS> (785)
1201913-82-7

>  <URL> (785)
http://selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/02122510012D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (786)
4299

>  <Formula> (786)
C2HCl2NaO2

>  <MolWeight> (786)
150.92391

>  <Cat> (786)
S8615

>  <Name> (786)
Sodium dichloroacetate (DCA)

>  <Synonyms> (786)
Dichloroacetic acid, bichloroacetic acid, BCA

>  <Target> (786)
Apoptosis related,Dehydrogenase,NKCC,ROS

>  <Form> (786)
sodium salt

>  <CAS> (786)
2156-56-1

>  <URL> (786)
http://selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
Tucidinostat (Chidamide).cdx
csChFnd80/02122510012D

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  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
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 21 16  1  0  0  0  0
 13 22  2  0  0  0  0
  9 23  2  0  0  0  0
 23 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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 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (787)
4310

>  <Formula> (787)
C22H19FN4O2

>  <MolWeight> (787)
390.4102632

>  <Cat> (787)
S8567

>  <Name> (787)
Tucidinostat (Chidamide)

>  <Synonyms> (787)
HBI-8000, CS-055

>  <Target> (787)
HDAC

>  <Form> (787)
free base

>  <CAS> (787)
1616493-44-7

>  <URL> (787)
http://selleckchem.com/products/tucidinostat-chidamide.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/02122510012D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.9260    1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    3.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    1.4396    0.0000 I   0  3  0  0  0  0  0  0  0  0  0  0
    4.5634    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298    1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773    2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584    4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    4.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
>  <Mol_ID> (788)
4325

>  <Formula> (788)
C12H8ClI

>  <MolWeight> (788)
314.54939

>  <Cat> (788)
S8639

>  <Name> (788)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (788)
N/A

>  <Target> (788)
NADPH-oxidase,NOS,ROS,TRP Channel

>  <Form> (788)
chloride

>  <CAS> (788)
4673-26-1

>  <URL> (788)
http://selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
SNS-314.cdx
csChFnd80/02122510012D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.1148    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    2.4623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    4.3233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677    6.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983    6.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    5.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1226    3.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101    3.7975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3026    2.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3560    4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5934    5.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0536    7.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650    7.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8162    6.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9771    5.6641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  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
 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
 17 13  2  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
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (789)
4356

>  <Formula> (789)
C18H15ClN6OS2

>  <MolWeight> (789)
430.9343

>  <Cat> (789)
S8699

>  <Name> (789)
SNS-314 Mesylate

>  <Synonyms> (789)
N/A

>  <Target> (789)
Aurora Kinase

>  <Form> (789)
Mesylate

>  <CAS> (789)
1146618-41-8

>  <URL> (789)
http://selleckchem.com/products/sns-314.html

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/02122510012D

 40 44  0  0  0  0  0  0  0  0999 V2000
    9.6971    2.8320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3536    3.1498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3382    1.5555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4219    4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    3.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2197    4.5434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0769    3.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7320    1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5466    5.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1445    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    5.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9257    6.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169    4.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2358    6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    2.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    5.8983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5328    3.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    0.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    1.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236    7.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    5.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0344    6.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497    8.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    6.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824    9.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    5.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    7.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   10.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   11.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267   11.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8740    9.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7204    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  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 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  2  0  0  0  0
  7 15  1  6  0  0  0
  7 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  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
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 20 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
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 26 27  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 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
 34 40  1  0  0  0  0
M  END
>  <Mol_ID> (790)
4488

>  <Formula> (790)
C29H39NO9

>  <MolWeight> (790)
545.62126

>  <Cat> (790)
S9015

>  <Name> (790)
Homoharringtonine (CGX-635)

>  <Synonyms> (790)
Omacetaxine mepesuccinate, HHT, Myelostat, NSC 141633

>  <Target> (790)
STAT

>  <Form> (790)
free Base

>  <CAS> (790)
26833-87-4

>  <URL> (790)
https://www.selleckchem.com/products/homoharringtonine.html

$$$$
S9063 Harringtonine.cdx
csChFnd80/02122510012D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.8853    2.8208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5234    3.1615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4689    1.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6132    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9061    3.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248    4.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8441    0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8671    1.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    5.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1391    3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435    3.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    5.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4754    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669    6.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0084    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (791)
4512

>  <Formula> (791)
C28H37NO9

>  <MolWeight> (791)
531.59468

>  <Cat> (791)
S9063

>  <Name> (791)
Harringtonine

>  <Synonyms> (791)
FH15975

>  <Target> (791)
Antiviral

>  <Form> (791)
free base

>  <CAS> (791)
26833-85-2

>  <URL> (791)
https://www.selleckchem.com/products/harringtonine.html

$$$$
S9110 Morin.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (792)
4552

>  <Formula> (792)
C15H10O7

>  <MolWeight> (792)
302.2357

>  <Cat> (792)
S9110

>  <Name> (792)
Morin

>  <Synonyms> (792)
Al-Morin, Aurantica, Calico Yellow, Toxylon pomiferum

>  <Target> (792)
Others

>  <Form> (792)
free base

>  <CAS> (792)
480-16-0

>  <URL> (792)
https://www.selleckchem.com/products/morin.html

$$$$
S9132 Harpagide.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (793)
4569

>  <Formula> (793)
C15H24O10

>  <MolWeight> (793)
364.34506

>  <Cat> (793)
S9132

>  <Name> (793)
Harpagide

>  <Target> (793)
Immunology & Inflammation related

>  <Form> (793)
free base

>  <CAS> (793)
6926-08-5

>  <URL> (793)
https://www.selleckchem.com/products/harpagide.html

$$$$
S9249 Securinine.cdx
csChFnd80/02122510012D

 17 20  0  0  0  0  0  0  0  0999 V2000
    3.4418    2.5731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (794)
4654

>  <Formula> (794)
C13H15NO2

>  <MolWeight> (794)
217.2637

>  <Cat> (794)
S9249

>  <Name> (794)
Securinine

>  <Target> (794)
GABA Receptor

>  <Form> (794)
free base

>  <CAS> (794)
5610-40-2

>  <URL> (794)
https://www.selleckchem.com/products/securinine.html

$$$$
S9265 7-Epitaxol.cdx
csChFnd80/02122510012D

 64 70  0  0  0  0  0  0  0  0999 V2000
   14.3482    4.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57 58  1  0  0  0  0
 17 28  1  6  0  0  0
 58 59  2  0  0  0  0
 13  1  1  6  0  0  0
 59 60  1  0  0  0  0
  5 15  1  0  0  0  0
 60 61  2  0  0  0  0
 61 31  1  0  0  0  0
 12 29  1  6  0  0  0
 44 62  1  0  0  0  0
 13 17  1  0  0  0  0
 62 63  1  0  0  0  0
 15 30  1  6  0  0  0
 62 64  2  0  0  0  0
M  END
>  <Mol_ID> (795)
4666

>  <Formula> (795)
C47H51NO14

>  <MolWeight> (795)
853.90614

>  <Cat> (795)
S9265

>  <Name> (795)
7-Epitaxol

>  <Synonyms> (795)
7-Epipaclitaxel

>  <Target> (795)
Others

>  <Form> (795)
free base/salt 

>  <CAS> (795)
105454-04-4

>  <URL> (795)
https://www.selleckchem.com/products/7-epitaxol.html

$$$$
S9321 Topotecan.cdx
csChFnd80/02122510012D

 31 35  0  0  0  0  0  0  0  0999 V2000
    8.0252    1.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    5.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    4.8867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    5.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.4267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1326    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    6.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    4.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3252    5.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3252    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    1.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4439    1.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    1.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 25  1  0  0  0  0
  6 24  1  0  0  0  0
  7 28  1  0  0  0  0
 19 29  1  6  0  0  0
 30 31  1  0  0  0  0
 19 30  1  1  0  0  0
M  END
>  <Mol_ID> (796)
4709

>  <Formula> (796)
C23H23N3O5

>  <MolWeight> (796)
421.44582

>  <Cat> (796)
S9321

>  <Name> (796)
Topotecan

>  <Synonyms> (796)
NSC609699,Nogitecan,SKFS 104864A

>  <Target> (796)
Topoisomerase

>  <Form> (796)
free base

>  <CAS> (796)
123948-87-8

>  <URL> (796)
https://www.selleckchem.com/products/topotecan.html

$$$$

csChFnd80/02122510012D

 42 41  0  0  0  0  0  0  0  0999 V2000
    9.6973   13.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973   15.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098   13.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   13.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   16.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098   11.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725   13.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725   15.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   17.4846    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1238   11.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990   11.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8849   17.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849   17.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   18.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1238    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    9.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    9.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650    4.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2436    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7963   17.3361    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.2110    1.3848    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 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
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  2  0  0  0  0
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 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (797)
4789

>  <Formula> (797)
C32H52Br2N4O4

>  <MolWeight> (797)
716.58768

>  <Cat> (797)
S9463

>  <Name> (797)
Demecarium Bromide

>  <Synonyms> (797)
N/A

>  <Target> (797)
AChR

>  <Form> (797)
Bromide

>  <CAS> (797)
56-94-0

>  <URL> (797)
N/A

$$$$

csChFnd80/02122510012D

 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> (798)
4811

>  <Formula> (798)
C8H11NO3

>  <MolWeight> (798)
169.17784

>  <Cat> (798)
S9507

>  <Name> (798)
(?)-Norepinephrine

>  <Synonyms> (798)
Arterenol, Levarterenol, L-Noradrenaline

>  <Target> (798)
Adrenergic Receptor

>  <Form> (798)
Free Base

>  <CAS> (798)
51-41-2

>  <URL> (798)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/02122510012D

 58 60  0  0  0  0  0  0  0  0999 V2000
    6.7487    9.8524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7487    8.4448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.9532    7.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4273   11.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    9.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1341    9.7818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4662    6.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    8.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9532    6.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822   12.6520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2922   10.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3461   10.4935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2922   11.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9280    5.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5348    5.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9280    4.2139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5348    4.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7471    3.4787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9934    2.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3853    3.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46 49  1  1  0  0  0
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 47 48  1  0  0  0  0
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M  END
>  <Mol_ID> (799)
4879

>  <Formula> (799)
C42H69NO15

>  <MolWeight> (799)
827.99496

>  <Cat> (799)
S4421

>  <Name> (799)
Josamycin

>  <Synonyms> (799)
EN-141, Kitasamycin A3, Leucomycin A3, Turimycin A5

>  <Target> (799)
Antibiotics

>  <Form> (799)
Free Base

>  <CAS> (799)
16846-24-5

>  <URL> (799)
http://www.selleck.cn/products/josamycin.html

$$$$

csChFnd80/02122510012D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (800)
4890

>  <Formula> (800)
C16H14BrN3O2

>  <MolWeight> (800)
360.20526

>  <Cat> (800)
S6546

>  <Name> (800)
PD153035

>  <Synonyms> (800)
N/A

>  <Target> (800)
EGFR

>  <Form> (800)
Free Base

>  <CAS> (800)
153436-54-5

>  <URL> (800)
http://www.selleck.cn/products/pd153035.html

$$$$

csChFnd80/02122510012D

 34 37  0  0  0  0  0  0  0  0999 V2000
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 18 21  1  0  0  0  0
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 18 33  1  1  0  0  0
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 20 23  1  0  0  0  0
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M  END
>  <Mol_ID> (801)
4903

>  <Formula> (801)
C27H38O3

>  <MolWeight> (801)
410.58882

>  <Cat> (801)
S6589

>  <Name> (801)
Norethisterone Enanthate

>  <Synonyms> (801)
Norethindrone Enanthate

>  <Target> (801)
Others

>  <Form> (801)
Free Base

>  <CAS> (801)
3836-23-5

>  <URL> (801)
http://www.selleck.cn/products/norethisterone-enanthate.html

$$$$

csChFnd80/02122510012D

 38 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (802)
4904

>  <Formula> (802)
C26H33NaO8

>  <MolWeight> (802)
496.52519

>  <Cat> (802)
S6593

>  <Name> (802)
Methylprednisolone sodium succinate

>  <Synonyms> (802)
U-9088, 6¦Á-Methylprednisolone 21-hemisuccinate Sodium

>  <Target> (802)
Immunology & Inflammation related

>  <Form> (802)
Sodium succinate

>  <CAS> (802)
2375-03-3

>  <URL> (802)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

csChFnd80/02122510012D

 32 34  0  0  0  0  0  0  0  0999 V2000
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    6.0633    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2757    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7005    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4880    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    6.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9659    6.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    4.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3376    4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7239    9.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  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 15  2  0  0  0  0
  6 22  1  0  0  0  0
  7 18  2  0  0  0  0
  7 25  1  0  0  0  0
  8 25  2  0  0  0  0
  8 31  1  0  0  0  0
  9 26  1  0  0  0  0
  9 31  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 32  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (803)
4913

>  <Formula> (803)
C22H21BrCl2N6O

>  <MolWeight> (803)
536.25174

>  <Cat> (803)
S6619

>  <Name> (803)
ABT 702 dihydrochloride

>  <Synonyms> (803)
N/A

>  <Target> (803)
Adenosine Kinase

>  <Form> (803)
Dihydrochloride

>  <CAS> (803)
1188890-28-9

>  <URL> (803)
http://www.selleck.cn/products/abt-702-dihydrochloride.html

$$$$

csChFnd80/02122510012D

 35 39  0  0  0  0  0  0  0  0999 V2000
    8.8922    5.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2546    7.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    8.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    7.8165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5500    6.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5399    5.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9224    8.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   10.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512    8.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613    9.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    4.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    5.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    6.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    7.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    6.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    5.3850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968    4.9296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105    7.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265    6.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    3.2777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052    2.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298    1.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    1.1234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704    2.4480    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
    1.5613    8.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    9.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8822    4.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2345    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2244    4.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5767    4.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9390    5.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9491    6.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5968    6.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5198    3.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  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
 18 19  2  0  0  0  0
 17 19  1  0  0  0  0
 12 17  1  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
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 11 20  1  0  0  0  0
 26 27  1  0  0  0  0
 14 26  1  0  0  0  0
  9 18  1  0  0  0  0
  4  7  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 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
 28 35  2  0  0  0  0
  1 28  1  0  0  0  0
M  END
>  <Mol_ID> (804)
4918

>  <Formula> (804)
C24H23N7O4

>  <MolWeight> (804)
473.48392

>  <Cat> (804)
S6625

>  <Name> (804)
Temsavir (BMS-626529)

>  <Synonyms> (804)
N/A

>  <Target> (804)
HIV Protease

>  <Form> (804)
Free Base

>  <CAS> (804)
701213-36-7

>  <URL> (804)
http://www.selleck.cn/products/temsavir-bms-626529.html

$$$$

csChFnd80/02122510012D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.0592    4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    4.2134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4846    4.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    4.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    7.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    7.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085    4.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    8.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    7.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    9.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9146    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    6.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9146    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3279    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    4.1790    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3279    0.6918    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 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 12  2  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 20 22  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  0  0  0  0
 23 27  2  0  0  0  0
 25 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (805)
4919

>  <Formula> (805)
C23H15F2NO2

>  <MolWeight> (805)
375.3675064

>  <Cat> (805)
S6626

>  <Name> (805)
Brequinar (DUP785)

>  <Synonyms> (805)
NSC 368390

>  <Target> (805)
Dehydrogenase

>  <Form> (805)
Free Base

>  <CAS> (805)
96187-53-0

>  <URL> (805)
http://www.selleck.cn/products/brequinar.html

$$$$
Flubendazole.cdx
csChFnd80/02122510012D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    2.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  4  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (806)
7412

>  <Formula> (806)
C16H12FN3O3

>  <MolWeight> (806)
313.2831832

>  <Cat> (806)
S1837

>  <Name> (806)
Flubendazole

>  <Synonyms> (806)
Flumoxanal, NSC 313680

>  <Target> (806)
Autophagy,Parasite

>  <Form> (806)
free base

>  <CAS> (806)
31430-15-6

>  <URL> (806)
http://selleckchem.com/products/flubendazole-flutelmium.html

$$$$
Clindamycin phosphate.cdx
csChFnd80/02122510012D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.0034    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0034    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2158    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4282    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4282    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2158    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6407    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6407    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8531    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0655    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2738    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5527    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4895    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7895    4.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4201    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3570    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8428    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7445    5.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3119    7.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.8976    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (807)
7415

>  <Formula> (807)
C18H34ClN2O8PS

>  <MolWeight> (807)
504.962921

>  <Cat> (807)
S2048

>  <Name> (807)
Clindamycin Phosphate

>  <Synonyms> (807)
NSC 618653

>  <Target> (807)
Antibiotics

>  <Form> (807)
free base

>  <CAS> (807)
24729-96-2

>  <URL> (807)
http://selleckchem.com/products/clindamycin-phosphate.html

$$$$
CCT137690.cdx
csChFnd80/02122510012D

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    4.6364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7908    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0033    2.7976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.1859    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 23  1  0  0  0  0
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 35 31  2  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (808)
7417

>  <Formula> (808)
C26H31BrN8O

>  <MolWeight> (808)
551.48134

>  <Cat> (808)
S2744

>  <Name> (808)
CCT137690

>  <Synonyms> (808)
N/A

>  <Target> (808)
Aurora Kinase

>  <Form> (808)
Free Base

>  <CAS> (808)
1095382-05-0

>  <URL> (808)
http://selleckchem.com/products/cct137690.html

$$$$

csChFnd80/02122510012D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 14  9  1  0  0  0  0
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 18 20  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
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 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
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 23 36  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (809)
7422

>  <Formula> (809)
C26H24N6O4S

>  <MolWeight> (809)
516.57156

>  <Cat> (809)
S4236

>  <Name> (809)
Proflavine Hemisulfate

>  <Synonyms> (809)
N/A

>  <Target> (809)
Anti-infection,DNA/RNA Synthesis

>  <Form> (809)
Sulfate

>  <CAS> (809)
1811-28-5

>  <URL> (809)
http://selleckchem.com/products/proflavine-hemisulfate.html

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/02122510012D

 27 26  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2831    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  7 11  2  0  0  0  0
  3 12  1  6  0  0  0
  1 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (810)
7428

>  <Formula> (810)
C16H31N2O8P

>  <MolWeight> (810)
410.399701

>  <Cat> (810)
S2597

>  <Name> (810)
Oseltamivir Phosphate

>  <Synonyms> (810)
Tamiflu

>  <Target> (810)
Influenza Virus,Neuraminidase

>  <Form> (810)
Phosphate salt

>  <CAS> (810)
204255-11-8

>  <URL> (810)
http://selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

$$$$
S3891 Vincamine.cdx
csChFnd80/02122510012D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.0498    4.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    3.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215    3.8093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6096    5.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.7320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7213    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    2.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3382    4.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9521    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3201    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (811)
7441

>  <Formula> (811)
C21H26N2O3

>  <MolWeight> (811)
354.44274

>  <Cat> (811)
S3891

>  <Name> (811)
Vincamine

>  <Synonyms> (811)
Angiopac, Devincan, Equipur, Minorin, Novicet, Oxybral, Perval, Sostenil, Tripervan

>  <Target> (811)
Others

>  <Form> (811)
free base

>  <CAS> (811)
1617-90-9

>  <URL> (811)
http://selleckchem.com/products/vincamine.html

$$$$
Minocycline hydrochloride.cdx
csChFnd80/02122510012D

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    8.4778    1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (812)
7447

>  <Formula> (812)
C23H28ClN3O7

>  <MolWeight> (812)
493.93732

>  <Cat> (812)
S4226

>  <Name> (812)
Minocycline (CL 59806) HCl

>  <Synonyms> (812)
Minocin

>  <Target> (812)
Antibiotics

>  <Form> (812)
Hydrochloride

>  <CAS> (812)
13614-98-7

>  <URL> (812)
http://selleckchem.com/products/minocycline-hcl.html

$$$$

csChFnd80/02122510012D

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.3123    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1219    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    7.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (813)
7452

>  <Formula> (813)
C18H19Na2O8P

>  <MolWeight> (813)
440.291961

>  <Cat> (813)
S7204

>  <Name> (813)
Fosbretabulin (Combretastatin A4 Phosphate (CA4P)) Disodium

>  <Synonyms> (813)
CA 4DP

>  <Target> (813)
Apoptosis related,Microtubule Associated

>  <Form> (813)
Disodium salt

>  <CAS> (813)
168555-66-6

>  <URL> (813)
http://selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-disodium-ca4p-disodium.html

$$$$
XL388.cdx
csChFnd80/02122510012D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (814)
7453

>  <Formula> (814)
C23H22FN3O4S

>  <MolWeight> (814)
455.5018832

>  <Cat> (814)
S7035

>  <Name> (814)
XL388

>  <Synonyms> (814)
N/A

>  <Target> (814)
mTOR

>  <Form> (814)
free base

>  <CAS> (814)
1251156-08-7

>  <URL> (814)
http://selleckchem.com/products/xl388.html

$$$$
Ebastine.cdx
csChFnd80/02122510012D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (815)
7459

>  <Formula> (815)
C32H39NO2

>  <MolWeight> (815)
469.65756

>  <Cat> (815)
S4262

>  <Name> (815)
Ebastine

>  <Synonyms> (815)
LAS-W 090,RP64305

>  <Target> (815)
Histamine Receptor

>  <Form> (815)
free base

>  <CAS> (815)
90729-43-4

>  <URL> (815)
http://selleckchem.com/products/ebastine.html

$$$$
EPZ-6438 (E7438).cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (816)
7460

>  <Formula> (816)
C34H44N4O4

>  <MolWeight> (816)
572.73756

>  <Cat> (816)
S7128

>  <Name> (816)
Tazemetostat (EPZ-6438)

>  <Synonyms> (816)
E7438

>  <Target> (816)
EZH1/2,Histone Methyltransferase

>  <Form> (816)
free base

>  <CAS> (816)
1403254-99-8

>  <URL> (816)
http://selleckchem.com/products/epz-6438.html

$$$$
UNC2250.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (817)
7462

>  <Formula> (817)
C24H36N6O2

>  <MolWeight> (817)
440.58164

>  <Cat> (817)
S7342

>  <Name> (817)
UNC2250

>  <Synonyms> (817)
N/A

>  <Target> (817)
Mertk

>  <Form> (817)
Free Base

>  <CAS> (817)
1493694-70-4

>  <URL> (817)
http://selleckchem.com/products/unc2250.html

$$$$
Defactinib.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (818)
7478

>  <Formula> (818)
C20H21F3N8O3S

>  <MolWeight> (818)
510.4927496

>  <Cat> (818)
S7654

>  <Name> (818)
Defactinib (VS-6063)

>  <Synonyms> (818)
PF-04554878

>  <Target> (818)
FAK

>  <Form> (818)
free base

>  <CAS> (818)
1073154-85-4

>  <URL> (818)
http://selleckchem.com/products/defactinib.html

$$$$
Foscarnet Sodium.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (819)
8080

>  <Formula> (819)
CNa3O5P

>  <MolWeight> (819)
191.950771

>  <Cat> (819)
S3076

>  <Name> (819)
Foscarnet Sodium

>  <Synonyms> (819)
Phosphonoformate

>  <Target> (819)
Reverse Transcriptase

>  <Form> (819)
Sodium

>  <CAS> (819)
63585-09-1

>  <URL> (819)
http://selleckchem.com/products/foscarnet-sodium.html

$$$$
PK-1587.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (820)
8084

>  <Formula> (820)
C32H41N9O4

>  <MolWeight> (820)
615.72584

>  <Cat> (820)
S2628

>  <Name> (820)
Gedatolisib (PKI-587)

>  <Synonyms> (820)
PF-05212384

>  <Target> (820)
mTOR,PI3K

>  <Form> (820)
Free Base

>  <CAS> (820)
1197160-78-3

>  <URL> (820)
http://selleckchem.com/products/pki587.html

$$$$
SCH 900776.cdx
csChFnd80/02122510012D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (821)
8089

>  <Formula> (821)
C15H18BrN7

>  <MolWeight> (821)
376.25432

>  <Cat> (821)
S2735

>  <Name> (821)
MK-8776 (SCH 900776)

>  <Synonyms> (821)
N/A

>  <Target> (821)
CDK,Chk

>  <Form> (821)
Free Base

>  <CAS> (821)
891494-63-6

>  <URL> (821)
http://selleckchem.com/products/sch-900776.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (822)
8092

>  <Formula> (822)
C25H29Cl3N2

>  <MolWeight> (822)
463.87016

>  <Cat> (822)
S1986

>  <Name> (822)
Meclizine 2HCl

>  <Synonyms> (822)
NSC 28728,Meclozine dihydrochloride

>  <Target> (822)
CAR,Histamine Receptor

>  <Form> (822)
Dihydrochloride

>  <CAS> (822)
1104-22-9

>  <URL> (822)
http://selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
LY2109761.cdx
csChFnd80/02122510012D

 33 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (823)
8099

>  <Formula> (823)
C26H27N5O2

>  <MolWeight> (823)
441.52488

>  <Cat> (823)
S2704

>  <Name> (823)
LY2109761

>  <Synonyms> (823)
N/A

>  <Target> (823)
Apoptosis related,Autophagy,TGF-beta/Smad

>  <Form> (823)
Free Base

>  <CAS> (823)
700874-71-1

>  <URL> (823)
http://selleckchem.com/products/ly2109761.html

$$$$
LY364947.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (824)
8103

>  <Formula> (824)
C17H12N4

>  <MolWeight> (824)
272.30398

>  <Cat> (824)
S2805

>  <Name> (824)
LY364947

>  <Synonyms> (824)
HTS 466284

>  <Target> (824)
Casein Kinase,Mixed Lineage Kinase,RIP kinase,TGF-beta/Smad

>  <Form> (824)
Free Base

>  <CAS> (824)
396129-53-6

>  <URL> (824)
http://selleckchem.com/products/ly364947.html

$$$$
Torin 1.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (825)
8104

>  <Formula> (825)
C35H28F3N5O2

>  <MolWeight> (825)
607.6243296

>  <Cat> (825)
S2827

>  <Name> (825)
Torin 1

>  <Synonyms> (825)
N/A

>  <Target> (825)
Autophagy,mTOR

>  <Form> (825)
Free Base

>  <CAS> (825)
1222998-36-8

>  <URL> (825)
http://selleckchem.com/products/torin-1.html

$$$$
TG 100713.cdx
csChFnd80/02122510012D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (826)
8109

>  <Formula> (826)
C12H10N6O

>  <MolWeight> (826)
254.2474

>  <Cat> (826)
S2870

>  <Name> (826)
TG100713

>  <Synonyms> (826)
N/A

>  <Target> (826)
PI3K

>  <Form> (826)
Free Base

>  <CAS> (826)
925705-73-3

>  <URL> (826)
http://selleckchem.com/products/tg-100713.html

$$$$
Amprolium HCl.cdx
csChFnd80/02122510012D

 20 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (827)
8112

>  <Formula> (827)
C14H20Cl2N4

>  <MolWeight> (827)
315.2414

>  <Cat> (827)
S4144

>  <Name> (827)
Amprolium HCl

>  <Synonyms> (827)
N/A

>  <Target> (827)
Vitamin

>  <Form> (827)
Hydrochloride

>  <CAS> (827)
137-88-2

>  <URL> (827)
http://selleckchem.com/products/amprolium-hcl.html

$$$$
BAM 7.cdx
csChFnd80/02122510012D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (828)
8119

>  <Formula> (828)
C21H19N5O2S

>  <MolWeight> (828)
405.47286

>  <Cat> (828)
S7105

>  <Name> (828)
BAM7

>  <Synonyms> (828)
N/A

>  <Target> (828)
Bcl-2

>  <Form> (828)
Free Base

>  <CAS> (828)
331244-89-4

>  <URL> (828)
http://selleckchem.com/products/bam7.html

$$$$
untitled.cdx
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>  <Mol_ID> (829)
8120

>  <Formula> (829)
C24H25ClFN5O3

>  <MolWeight> (829)
485.9384032

>  <Cat> (829)
S1019

>  <Name> (829)
Canertinib (CI-1033)

>  <Synonyms> (829)
PD183805

>  <Target> (829)
EGFR,HER2

>  <Form> (829)
Free Base

>  <CAS> (829)
267243-28-7

>  <URL> (829)
http://selleckchem.com/products/CI-1033(Canertinib).html

$$$$
untitled.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (830)
8121

>  <Formula> (830)
C31H42N6O4

>  <MolWeight> (830)
562.70298

>  <Cat> (830)
S1043

>  <Name> (830)
Tandutinib (MLN518)

>  <Synonyms> (830)
CT 53518, NSC726292, MLN518

>  <Target> (830)
FLT3

>  <Form> (830)
Free Base

>  <CAS> (830)
387867-13-2

>  <URL> (830)
http://selleckchem.com/products/Tandutinib-(MLN518).html

$$$$
untitled.cdx
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 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (831)
8122

>  <Formula> (831)
C22H24BrFN4O2

>  <MolWeight> (831)
475.3539632

>  <Cat> (831)
S1046

>  <Name> (831)
Vandetanib (ZD6474)

>  <Synonyms> (831)
ZD6474

>  <Target> (831)
Apoptosis related,Autophagy,EGFR,ROS,VEGFR

>  <Form> (831)
free base

>  <CAS> (831)
443913-73-3

>  <URL> (831)
http://selleckchem.com/products/Vandetanib.html

$$$$
Mozavaptan.cdx
csChFnd80/02122510012D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4019    7.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    8.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    6.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    6.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    9.5114    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2010    9.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334    6.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334    9.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   10.8419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    4.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0554    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2732    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2609    0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
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  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
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 10 15  1  0  0  0  0
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 11 17  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 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
 29 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (832)
8133

>  <Formula> (832)
C27H29N3O2

>  <MolWeight> (832)
427.53806

>  <Cat> (832)
S2920

>  <Name> (832)
Mozavaptan

>  <Synonyms> (832)
OPC-31260

>  <Target> (832)
Vasopressin Receptor

>  <Form> (832)
Free Base

>  <CAS> (832)
137975-06-5

>  <URL> (832)
http://selleckchem.com/products/mozavaptan.html

$$$$
Sarafloxacin hydrochloride.cdx
csChFnd80/02122510012D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.1688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.1712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.9663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    0.5785    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6970    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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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
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
  6 18  2  0  0  0  0
  1 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  3 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
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 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (833)
8135

>  <Formula> (833)
C20H18ClF2N3O3

>  <MolWeight> (833)
421.8250264

>  <Cat> (833)
S1977

>  <Name> (833)
Sarafloxacin HCl

>  <Synonyms> (833)
A-56620 HCl

>  <Target> (833)
Antibiotics

>  <Form> (833)
Hydrochloride

>  <CAS> (833)
91296-87-6

>  <URL> (833)
http://selleckchem.com/products/sarafloxacin-hydrochloride.html

$$$$
Terbutaline sulfate.cdx
csChFnd80/02122510012D

 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
    7.7274   11.2317    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   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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   11.3733    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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 17 18  1  0  0  0  0
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 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (834)
8153

>  <Formula> (834)
C24H40N2O10S

>  <MolWeight> (834)
548.6468

>  <Cat> (834)
S4127

>  <Name> (834)
Terbutaline Sulfate

>  <Synonyms> (834)
Terbutaline hemisulfate

>  <Target> (834)
Adrenergic Receptor

>  <Form> (834)
Sulfate

>  <CAS> (834)
23031-32-5

>  <URL> (834)
http://selleckchem.com/products/terbutaline-sulfate.html

$$$$
NVP-TAE684.cdx
csChFnd80/02122510012D

 42 46  0  0  0  0  0  0  0  0999 V2000
    8.4878   11.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7027    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9143   10.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1243   12.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0646   10.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630   11.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.5917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   13.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263   11.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   13.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   14.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  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 15  1  0  0  0  0
 18 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <Mol_ID> (835)
8154

>  <Formula> (835)
C30H40ClN7O3S

>  <MolWeight> (835)
614.2017

>  <Cat> (835)
S1108

>  <Name> (835)
TAE684 (NVP-TAE684)

>  <Synonyms> (835)
N/A

>  <Target> (835)
ALK,Apoptosis related

>  <Form> (835)
Free Base

>  <CAS> (835)
761439-42-3

>  <URL> (835)
http://selleckchem.com/products/NVP-TAE684.html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/02122510012D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    8.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6701    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    4.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    2.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5561    2.7012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    4.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    1.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2708    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6231    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2507    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2372    3.9529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8748    5.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895    3.5906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9888    1.1030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (836)
8158

>  <Formula> (836)
C16H15BrClN5O4S

>  <MolWeight> (836)
488.7434

>  <Cat> (836)
S1205

>  <Name> (836)
PIK-75 HCl

>  <Synonyms> (836)
N/A

>  <Target> (836)
DNA-PK,PI3K

>  <Form> (836)
Hydrochloride

>  <CAS> (836)
372196-77-5

>  <URL> (836)
http://selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Imiquimod.cdx
csChFnd80/02122510012D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
  6 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (837)
8159

>  <Formula> (837)
C14H16N4

>  <MolWeight> (837)
240.30364

>  <Cat> (837)
S1211

>  <Name> (837)
Imiquimod (R-837)

>  <Synonyms> (837)
Aldara,R-837, S-26308

>  <Target> (837)
Immunology & Inflammation related

>  <Form> (837)
free base

>  <CAS> (837)
99011-02-6

>  <URL> (837)
http://selleckchem.com/products/Imiquimod.html

$$$$
Oxibendazole.cdx
csChFnd80/02122510012D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5073    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9024    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8097    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (838)
8161

>  <Formula> (838)
C12H15N3O3

>  <MolWeight> (838)
249.2658

>  <Cat> (838)
S1851

>  <Name> (838)
Oxibendazole

>  <Synonyms> (838)
N/A

>  <Target> (838)
Parasite

>  <Form> (838)
Free Base

>  <CAS> (838)
20559-55-1

>  <URL> (838)
http://selleckchem.com/products/oxibendazole.html

$$$$
Ketoconazole.cdx
csChFnd80/02122510012D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   13.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   11.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   14.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   16.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    8.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145    8.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045    7.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6045    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7589    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6356    5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5724    6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8724    7.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (839)
8165

>  <Formula> (839)
C26H28Cl2N4O4

>  <MolWeight> (839)
531.43092

>  <Cat> (839)
S1353

>  <Name> (839)
Ketoconazole (R 41400)

>  <Synonyms> (839)
R 41400

>  <Target> (839)
Androgen Receptor,Fungal,P450 (e.g. CYP17)

>  <Form> (839)
free base

>  <CAS> (839)
65277-42-1

>  <URL> (839)
http://selleckchem.com/products/Ketoconazole.html

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/02122510012D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (840)
8171

>  <Formula> (840)
C16H18FN3O3

>  <MolWeight> (840)
319.3308232

>  <Cat> (840)
S1509

>  <Name> (840)
Norfloxacin

>  <Synonyms> (840)
MK-0366

>  <Target> (840)
Topoisomerase

>  <Form> (840)
free base

>  <CAS> (840)
70458-96-7

>  <URL> (840)
http://selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
CCT129202.cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (841)
8172

>  <Formula> (841)
C23H25ClN8OS

>  <MolWeight> (841)
497.0156

>  <Cat> (841)
S1519

>  <Name> (841)
CCT129202

>  <Synonyms> (841)
N/A

>  <Target> (841)
Aurora Kinase

>  <Form> (841)
Free Base

>  <CAS> (841)
942947-93-5

>  <URL> (841)
http://selleckchem.com/products/CCT129202.html

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/02122510012D

 15 15  0  0  0  0  0  0  0  0999 V2000
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    7.2831    2.8073    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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  5  9  1  0  0  0  0
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 10 15  1  6  0  0  0
M  END
>  <Mol_ID> (842)
8178

>  <Formula> (842)
C10H13NO4

>  <MolWeight> (842)
211.21452

>  <Cat> (842)
S1642

>  <Name> (842)
Methyldopa

>  <Synonyms> (842)
N/A

>  <Target> (842)
5-HT Receptor,Adrenergic Receptor,Decarboxylase,Dopamine Receptor

>  <Form> (842)
free base

>  <CAS> (842)
555-30-6

>  <URL> (842)
http://selleckchem.com/products/Methyldopa(Aldomet).html

$$$$
DEMADEX (torsemide).cdx
csChFnd80/02122510012D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (843)
8179

>  <Formula> (843)
C16H20N4O3S

>  <MolWeight> (843)
348.42

>  <Cat> (843)
S1698

>  <Name> (843)
Torsemide

>  <Synonyms> (843)
AC-4464, JDL-464

>  <Target> (843)
Chloride Channel

>  <Form> (843)
free base

>  <CAS> (843)
56211-40-6

>  <URL> (843)
http://selleckchem.com/products/Torsemide(Demadex).html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/02122510012D

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M  END
>  <Mol_ID> (844)
8180

>  <Formula> (844)
C24H30O6

>  <MolWeight> (844)
414.4914

>  <Cat> (844)
S1707

>  <Name> (844)
Eplerenone (CGP 30083)

>  <Synonyms> (844)
CGP 30083, SC-66110

>  <Target> (844)
Mineralocorticoid Receptor

>  <Form> (844)
free base

>  <CAS> (844)
107724-20-9

>  <URL> (844)
http://selleckchem.com/products/Eplerenone(Inspra).html

$$$$
Rheochrysidin.cdx
csChFnd80/02122510012D

 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
  1 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (845)
8186

>  <Formula> (845)
C16H12O5

>  <MolWeight> (845)
284.26348

>  <Cat> (845)
S2395

>  <Name> (845)
Rheochrysidin

>  <Synonyms> (845)
Physcione

>  <Target> (845)
Anti-infection

>  <Form> (845)
Free Base

>  <CAS> (845)
521-61-9

>  <URL> (845)
http://selleckchem.com/products/Rheochrysidin-Physcione.html

$$$$
Fudosteine.cdx
csChFnd80/02122510012D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  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
  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
M  END
>  <Mol_ID> (846)
8187

>  <Formula> (846)
C6H13NO3S

>  <MolWeight> (846)
179.23732

>  <Cat> (846)
S2129

>  <Name> (846)
Fudosteine

>  <Synonyms> (846)
N/A

>  <Target> (846)
Others

>  <Form> (846)
free base

>  <CAS> (846)
13189-98-5

>  <URL> (846)
http://selleckchem.com/products/Fudosteine.html

$$$$
Itraconazole.cdx
csChFnd80/02122510012D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6321    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    3.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0239    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9152    1.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7360    5.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    4.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    6.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.1146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    7.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    8.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (847)
8195

>  <Formula> (847)
C35H38Cl2N8O4

>  <MolWeight> (847)
705.63342

>  <Cat> (847)
S2476

>  <Name> (847)
Itraconazole?(R 51211)

>  <Synonyms> (847)
R 51211

>  <Target> (847)
Autophagy,Fungal,Hedgehog/Smoothened,P450 (e.g. CYP17)

>  <Form> (847)
free base

>  <CAS> (847)
84625-61-6

>  <URL> (847)
http://selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Methacycline hydrochloride.cdx
csChFnd80/02122510012D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971    8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4770    8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 17  1  0  0  0  0
  3 22  1  0  0  0  0
 10 23  2  0  0  0  0
  7 24  2  0  0  0  0
 15 25  2  0  0  0  0
 19 26  2  0  0  0  0
  9 27  1  6  0  0  0
 14 28  1  6  0  0  0
 13 29  1  6  0  0  0
 18 30  1  6  0  0  0
 12 31  1  6  0  0  0
 11 32  1  0  0  0  0
  7  8  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (848)
8198

>  <Formula> (848)
C22H23ClN2O8

>  <MolWeight> (848)
478.87962

>  <Cat> (848)
S2527

>  <Name> (848)
Methacycline HCl

>  <Synonyms> (848)
Rondomycin

>  <Target> (848)
Antibiotics

>  <Form> (848)
Hydrochloride

>  <CAS> (848)
3963-95-9

>  <URL> (848)
http://selleckchem.com/products/Methacycline-hydrochloride-Physiomycine.html

$$$$
7-Aminocephalosporanic acid.cdx
csChFnd80/02122510012D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3865    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5990    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5990    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0196    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2278    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6443    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 18  1  6  0  0  0
  2 19  1  1  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (849)
8199

>  <Formula> (849)
C10H12N2O5S

>  <MolWeight> (849)
272.27768

>  <Cat> (849)
S2530

>  <Name> (849)
7-Aminocephalosporanic acid

>  <Synonyms> (849)
N/A

>  <Target> (849)
Antibiotics

>  <Form> (849)
Free Base

>  <CAS> (849)
957-68-6

>  <URL> (849)
http://selleckchem.com/products/7-Aminocephalosporanic-acid.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/02122510012D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    6.4229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.6710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0028    5.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6334    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    7.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    5.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831    1.2138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  5 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 18  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 21 25  1  6  0  0  0
 20 26  1  1  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (850)
8222

>  <Formula> (850)
C18H20ClN5O4S

>  <MolWeight> (850)
437.9005

>  <Cat> (850)
S7518

>  <Name> (850)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (850)
Vosaroxin

>  <Target> (850)
Topoisomerase

>  <Form> (850)
hydrochloride

>  <CAS> (850)
175519-16-1

>  <URL> (850)
http://selleckchem.com/products/voreloxin-sns-595.html

$$$$
DAPTA.cdx
csChFnd80/02122510012D

 64 64  0  0  0  0  0  0  0  0999 V2000
   23.0363    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0363    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    7.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4517    5.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4609    8.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6641    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 N   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
   26.6736    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8860    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6651    7.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8796    8.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  1  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
   21.8238    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 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
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  1  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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  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
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    8.4870    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
 13  7  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  6  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  2  0  0  0  0
 22 30  1  0  0  0  0
 22 31  2  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  6  0  0  0
 41 44  1  0  0  0  0
 41 45  2  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  1  0  0  0
 48 51  1  0  0  0  0
 48 52  2  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  6  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  2  0  0  0  0
 57 59  1  6  0  0  0
 57 60  1  0  0  0  0
 44 61  1  6  0  0  0
 37 62  1  1  0  0  0
 28 63  1  6  0  0  0
 13 64  1  1  0  0  0
M  END
>  <Mol_ID> (851)
8227

>  <Formula> (851)
C35H56N10O15

>  <MolWeight> (851)
856.87714

>  <Cat> (851)
S8501

>  <Name> (851)
Adaptavir (DAPTA)

>  <Synonyms> (851)
D-Ala-peptide T-amide, peptide T

>  <Target> (851)
CCR

>  <Form> (851)
free base

>  <CAS> (851)
106362-34-9

>  <URL> (851)
http://selleckchem.com/products/dapta.html

$$$$
S5136 Calcium folinate.cdx
csChFnd80/02122510012D

 36 37  0  0  0  0  0  0  0  0999 V2000
   17.6717    1.7626    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.6577    7.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    6.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    8.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8747    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    9.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    9.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    7.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    4.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    8.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5095    7.0031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    6.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9559    7.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    4.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    6.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    4.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810    4.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    2.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7944    4.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9583    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7569    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    4.2115    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9583    6.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7585    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3408    0.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    4.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 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
 33 35  2  0  0  0  0
 33 34  1  0  0  0  0
  7 36  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (852)
8257

>  <Formula> (852)
C20H21CaN7O7

>  <MolWeight> (852)
511.50144

>  <Cat> (852)
S5136

>  <Name> (852)
Calcium folinate

>  <Synonyms> (852)
Leucovorin calcium, Folinic acid calcium salt, Wellcovorin

>  <Target> (852)
DHFR

>  <Form> (852)
calcium salt

>  <CAS> (852)
1492-18-8

>  <URL> (852)
http://selleckchem.com/products/calcium-folinate.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/02122510012D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0065    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    2.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6438    4.9059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5816    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0065    7.0059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3692    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9401    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    6.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    4.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 25 35  1  0  0  0  0
 23 30  1  0  0  0  0
 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (853)
8275

>  <Formula> (853)
C20H20N8Na2O5

>  <MolWeight> (853)
498.40294

>  <Cat> (853)
S5097

>  <Name> (853)
Methotrexate disodium

>  <Synonyms> (853)
N/A

>  <Target> (853)
Dehydrogenase,DHFR

>  <Form> (853)
disodium salt

>  <CAS> (853)
7413-34-5

>  <URL> (853)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5098 Gefitinib hydrochloride.cdx
csChFnd80/02122510012D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.9179    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1553    4.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9179    6.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1553    2.7802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3793    4.8885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6935    7.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    7.0386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4783    4.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677    2.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3793    6.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881    6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676    4.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5630    2.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    7.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7527    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    6.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7527    0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9671    2.7845    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    4.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9721    0.0081    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    4.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    2.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    4.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    2.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    1.3920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  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
 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
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (854)
8282

>  <Formula> (854)
C22H25Cl2FN4O3

>  <MolWeight> (854)
483.3633032

>  <Cat> (854)
S5098

>  <Name> (854)
Gefitinib hydrochloride

>  <Synonyms> (854)
ZD1839 hydrochloride

>  <Target> (854)
EGFR

>  <Form> (854)
hydrochloride

>  <CAS> (854)
184475-55-6

>  <URL> (854)
http://selleckchem.com/products/gefitinib-hydrochloride.html

$$$$
S5524 Spermine, Tetrahydrochloride.cdx
csChFnd80/02122510012D

 18 13  0  0  0  0  0  0  0  0999 V2000
    7.2854    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8994    0.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1083    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3237    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7543    0.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   13.8728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   13.8728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9695   12.4728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   12.4728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  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
M  END
>  <Mol_ID> (855)
8302

>  <Formula> (855)
C10H30Cl4N4

>  <MolWeight> (855)
348.184

>  <Cat> (855)
S5524

>  <Name> (855)
Spermine Tetrahydrochloride

>  <Synonyms> (855)
Gerontine tetrahydrochloride, Neuridine tetrahydrochloride, Musculamine tetrahydrochloride

>  <Target> (855)
Others

>  <Form> (855)
tetrahydrochloride

>  <CAS> (855)
306-67-2

>  <URL> (855)
http://selleckchem.com/products/spermine-tetrahydrochloride.html

$$$$
S5267 Nylidrin Hydrochloride.cdx
csChFnd80/02122510012D

 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
    4.8497    4.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.1244    4.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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> (856)
8318

>  <Formula> (856)
C19H26ClNO2

>  <MolWeight> (856)
335.86824

>  <Cat> (856)
S5267

>  <Name> (856)
Nylidrin Hydrochloride

>  <Synonyms> (856)
Buphenine HCl

>  <Target> (856)
Adrenergic Receptor

>  <Form> (856)
hydrochloride

>  <CAS> (856)
849-55-8

>  <URL> (856)
https://www.selleckchem.com/products/nylidrin-hydrochloride.html

$$$$

csChFnd80/02122510012D

 57 60  0  0  0  0  0  0  0  0999 V2000
    8.8819   13.1669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4957   12.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311   11.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281   10.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137   12.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   11.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    7.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    7.6559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0384    6.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    9.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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 10  4  1  0  0  0  0
 18  9  1  0  0  0  0
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 16 15  1  6  0  0  0
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 30 35  1  0  0  0  0
 31 35  1  6  0  0  0
M  END
>  <Mol_ID> (857)
8329

>  <Formula> (857)
C35H49N11O9S2

>  <MolWeight> (857)
831.96186

>  <Cat> (857)
P1011

>  <Name> (857)
Eptifibatide Acetate

>  <Synonyms> (857)
Mpr-Har-Gly-Asp-Trp-Pro-Cys-NH2

>  <Target> (857)
5-alpha Reductase

>  <Form> (857)
Acetate

>  <CAS> (857)
148031-34-9

>  <URL> (857)
http://selleckchem.com/products/eptifibatide-acetate.html

$$$$

csChFnd80/02122510012D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (858)
8382

>  <Formula> (858)
C4H11N3O3

>  <MolWeight> (858)
149.14844

>  <Cat> (858)
S6023

>  <Name> (858)
Creatine monohydrate

>  <Synonyms> (858)
Methylguanidoacetic acid monohydrate

>  <Target> (858)
Others

>  <Form> (858)
monohydrate

>  <CAS> (858)
6020-87-7

>  <URL> (858)
http://www.selleck.cn/products/creatine-monohydrate.html

$$$$

csChFnd80/02122510012D

 37 42  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 13  8  1  0  0  0  0
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 17 12  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
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  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 30  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (859)
8423

>  <Formula> (859)
C27H27N7O2S

>  <MolWeight> (859)
513.61398

>  <Cat> (859)
S2684

>  <Name> (859)
Pidnarulex (CX-5461)

>  <Synonyms> (859)
N/A

>  <Target> (859)
DNA/RNA Synthesis

>  <Form> (859)
Free Base

>  <CAS> (859)
1138549-36-6

>  <URL> (859)
http://www.selleck.cn/products/cx-5461.html

$$$$

csChFnd80/02122510012D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    7.2580    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 14  2  0  0  0  0
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 17 20  1  0  0  0  0
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 25 16  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 30 31  1  6  0  0  0
 23 32  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (860)
8425

>  <Formula> (860)
C20H18F2N3NaO5

>  <MolWeight> (860)
441.3605964

>  <Cat> (860)
S4642

>  <Name> (860)
Dolutegravir Sodium

>  <Synonyms> (860)
GSK-1349572A

>  <Target> (860)
Integrase

>  <Form> (860)
Sodium

>  <CAS> (860)
1051375-19-9

>  <URL> (860)
http://www.selleck.cn/products/dolutegravir-sodium.html

$$$$

csChFnd80/02122510012D

 40 44  0  0  0  0  0  0  0  0999 V2000
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    8.4871    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.4124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29  7  1  0  0  0  0
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 31 32  1  0  0  0  0
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 24 37  1  0  0  0  0
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 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (861)
8432

>  <Formula> (861)
C29H39ClN7O2P

>  <MolWeight> (861)
584.092421

>  <Cat> (861)
S8229

>  <Name> (861)
Brigatinib (AP26113)

>  <Synonyms> (861)
N/A

>  <Target> (861)
ALK,EGFR,FLT3,IGF-1R,ROS1

>  <Form> (861)
Free Base

>  <CAS> (861)
1197953-54-0

>  <URL> (861)
http://www.selleck.cn/products/brigatinib-ap26113.html

$$$$
