ABT-888(Veliparib).cdx
csChFnd80/04021914002D

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ABT-888 (Veliparib)

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PARP 

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Free Base

>  <CAS> (1)
912444-00-9

>  <URL> (1)
http://www.selleckchem.com/products/ABT-888.html

$$$$
AZD2281.cdx
csChFnd80/04021914002D

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>  <Mol_ID> (2)
38

>  <Formula> (2)
C24H23FN4O3

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S1060

>  <Name> (2)
Olaparib (AZD2281, Ku-0059436)

>  <Synonyms> (2)
KU-0059436 

>  <Target> (2)
PARP 

>  <Form> (2)
Free Base

>  <CAS> (2)
763113-22-0

>  <URL> (2)
http://www.selleckchem.com/products/AZD2281(Olaparib).html

$$$$
BSI-201.cdx
csChFnd80/04021914002D

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M  END
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53

>  <Formula> (3)
C7H5IN2O3

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S1087

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Iniparib (BSI-201)

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SAR240550 

>  <Target> (3)
PARP 

>  <Form> (3)
Free Base

>  <CAS> (3)
160003-66-7

>  <URL> (3)
http://www.selleckchem.com/products/BSI-201.html

$$$$
untitled.cdx
csChFnd80/04021914002D

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M  END
>  <Mol_ID> (4)
56

>  <Formula> (4)
C21H17NO3S2

>  <MolWeight> (4)
395.49458

>  <Cat> (4)
S1092

>  <Name> (4)
KU-55933 (ATM Kinase Inhibitor)

>  <Synonyms> (4)
N/A

>  <Target> (4)
ATM 

>  <Form> (4)
Free Base

>  <CAS> (4)
587871-26-9

>  <URL> (4)
http://www.selleckchem.com/products/KU-55933.html

$$$$

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M  END
>  <Mol_ID> (5)
60

>  <Formula> (5)
C19H21FN3O5P

>  <MolWeight> (5)
421.3593042

>  <Cat> (5)
S1098

>  <Name> (5)
Rucaparib (AG-014699,PF-01367338) phosphate

>  <Synonyms> (5)
AG-014447 

>  <Target> (5)
PARP 

>  <Form> (5)
Phosphate

>  <CAS> (5)
459868-92-9

>  <URL> (5)
http://www.selleckchem.com/products/AG-014699.html

$$$$
ino-1001.cdx
csChFnd80/04021914002D

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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (6)
78

>  <Formula> (6)
C7H8N2O

>  <MolWeight> (6)
136.15122

>  <Cat> (6)
S1132

>  <Name> (6)
INO-1001 (3-Aminobenzamide)

>  <Synonyms> (6)
N/A

>  <Target> (6)
PARP 

>  <Form> (6)
Free Base

>  <CAS> (6)
3544-24-9

>  <URL> (6)
http://www.selleckchem.com/products/INO-1001.html

$$$$
Capecitabine.cdx
csChFnd80/04021914002D

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  8  5  1  1  0  0  0
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M  END
>  <Mol_ID> (7)
96

>  <Formula> (7)
C15H22FN3O6

>  <MolWeight> (7)
359.3500832

>  <Cat> (7)
S1156

>  <Name> (7)
Capecitabine (Xeloda)

>  <Synonyms> (7)
Captabin 

>  <Target> (7)
DNA/RNA Synthesis

>  <Form> (7)
Free Base

>  <CAS> (7)
154361-50-9

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

$$$$
BIBR1532.cdx
csChFnd80/04021914002D

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M  END
>  <Mol_ID> (8)
114

>  <Formula> (8)
C21H17NO3

>  <MolWeight> (8)
331.36458

>  <Cat> (8)
S1186

>  <Name> (8)
BIBR1532

>  <Synonyms> (8)
N/A

>  <Target> (8)
Telomerase

>  <Form> (8)
Free Base

>  <CAS> (8)
321674-73-1

>  <URL> (8)
http://www.selleckchem.com/products/BIBR1532.html

$$$$
Raltitrexed.cdx
csChFnd80/04021914002D

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M  END
>  <Mol_ID> (9)
119

>  <Formula> (9)
C21H22N4O6S

>  <MolWeight> (9)
458.48758

>  <Cat> (9)
S1192 

>  <Name> (9)
Raltitrexed (Tomudex)

>  <Synonyms> (9)
N/A 

>  <Target> (9)
DNA/RNA Synthesis

>  <Form> (9)
Free Base

>  <CAS> (9)
112887-68-0

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

$$$$
Cladribine.cdx
csChFnd80/04021914002D

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>  <Mol_ID> (10)
122

>  <Formula> (10)
C10H12ClN5O3

>  <MolWeight> (10)
285.68698

>  <Cat> (10)
S1199

>  <Name> (10)
Cladribine

>  <Synonyms> (10)
Leustatin

>  <Target> (10)
DNA/RNA Synthesis

>  <Form> (10)
Free Base

>  <CAS> (10)
4291-63-8

>  <URL> (10)
http://www.selleckchem.com/products/Cladribine.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/04021914002D

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    8.4870    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    7.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1159    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    0.0000    0.0000 Cl  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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 11 12  1  0  0  0  0
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 18  9  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
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 30 33  1  1  0  0  0
 29 34  1  1  0  0  0
 28 35  1  1  0  0  0
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 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (11)
126

>  <Formula> (11)
C27H30ClNO11

>  <MolWeight> (11)
579.9802

>  <Cat> (11)
S1208

>  <Name> (11)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (11)
N/A 

>  <Target> (11)
Topoisomerase

>  <Form> (11)
Hydrochloride

>  <CAS> (11)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/04021914002D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (12)
127

>  <Formula> (12)
C4H3FN2O2

>  <MolWeight> (12)
130.0772232

>  <Cat> (12)
S1209

>  <Name> (12)
Adrucil (Fluorouracil)

>  <Synonyms> (12)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (12)
DNA/RNA Synthesis

>  <Form> (12)
Free Base

>  <CAS> (12)
51-21-8

>  <URL> (12)
http://www.selleckchem.com/products/Adrucil(Fluorouracil).html

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/04021914002D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6049    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
    6.0664    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    3.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  2 10  1  0  0  0  0
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 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
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  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (13)
129

>  <Formula> (13)
C16H22Cl3N3O2

>  <MolWeight> (13)
394.72378

>  <Cat> (13)
S1212

>  <Name> (13)
Bendamustine HCL 

>  <Synonyms> (13)
Ribomustin, Treanda, SDX-105

>  <Target> (13)
DNA/RNA Synthesis

>  <Form> (13)
Hydrochloride

>  <CAS> (13)
3543-75-7

>  <URL> (13)
http://www.selleckchem.com/products/Bendamustine-Hydrochloride.html

$$$$
Arranon (Nelarabine).cdx
csChFnd80/04021914002D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4598    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8847    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.2563    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5474    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
   10.1931    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
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  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
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  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
 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
 13  7  1  6  0  0  0
 16 18  1  6  0  0  0
 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (14)
130

>  <Formula> (14)
C11H15N5O5

>  <MolWeight> (14)
297.2673

>  <Cat> (14)
S1213

>  <Name> (14)
Nelarabine (Arranon)

>  <Synonyms> (14)
Arranon

>  <Target> (14)
DNA/RNA Synthesis 

>  <Form> (14)
Free Base

>  <CAS> (14)
121032-29-9

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

$$$$
Clofarabine.cdx
csChFnd80/04021914002D

 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
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1777    2.4595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6 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
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (15)
131

>  <Formula> (15)
C10H11ClFN5O3

>  <MolWeight> (15)
303.6774432

>  <Cat> (15)
S1218

>  <Name> (15)
Clofarabine

>  <Synonyms> (15)
Clolar, Evoltra

>  <Target> (15)
DNA/RNA Synthesis

>  <Form> (15)
Free Base

>  <CAS> (15)
123318-82-1

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

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/04021914002D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 16 11  1  0  0  0  0
 10 17  1  6  0  0  0
 15 18  2  0  0  0  0
 13 19  2  0  0  0  0
M  END
>  <Mol_ID> (16)
133

>  <Formula> (16)
C11H17ClN4O4

>  <MolWeight> (16)
304.73008

>  <Cat> (16)
S1222

>  <Name> (16)
Dexrazoxane Hydrochloride

>  <Synonyms> (16)
Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (16)
Others

>  <Form> (16)
Hydrochloride

>  <CAS> (16)
149003-01-0

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

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/04021914002D

 41 44  0  0  0  0  0  0  0  0999 V2000
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    4.8497    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2017    9.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9151   11.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8915    9.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1681    6.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
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 30 31  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
M  END
>  <Mol_ID> (17)
134

>  <Formula> (17)
C27H30ClNO11

>  <MolWeight> (17)
579.9802

>  <Cat> (17)
S1223

>  <Name> (17)
Epirubicin Hydrochloride

>  <Synonyms> (17)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (17)
Topoisomerase 

>  <Form> (17)
Hydrochloride

>  <CAS> (17)
56390-09-1

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

$$$$
Etoposide.cdx
csChFnd80/04021914002D

 47 53  0  0  0  0  0  0  0  0999 V2000
    6.0538    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.6911    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    5.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 30  1  6  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 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  6  0  0  0
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 36 40  1  1  0  0  0
 34 41  1  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 34 45  1  6  0  0  0
 35 46  1  1  0  0  0
 43 47  1  6  0  0  0
M  END
>  <Mol_ID> (18)
135

>  <Formula> (18)
C29H32O13

>  <MolWeight> (18)
588.55658

>  <Cat> (18)
S1225

>  <Name> (18)
Etoposide (VP-16)
Etoposide

>  <Synonyms> (18)
Vepesid 

>  <Target> (18)
Topoisomerase

>  <Form> (18)
Free Base

>  <CAS> (18)
33419-42-0

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

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/04021914002D

 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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    6.0471    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  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
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 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> (19)
139

>  <Formula> (19)
C10H13FN5O7P

>  <MolWeight> (19)
365.2116842

>  <Cat> (19)
S1229

>  <Name> (19)
Fludarabine Phosphate (Fludara)

>  <Synonyms> (19)
N/A 

>  <Target> (19)
DNA/RNA Synthesis

>  <Form> (19)
Phosphate

>  <CAS> (19)
75607-67-9

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

$$$$
Topotecan.cdx
csChFnd80/04021914002D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    9.6047    6.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    2.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3130    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830    1.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    2.3958    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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 17 23  2  0  0  0  0
 15 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 16  1  0  0  0  0
 25 28  2  0  0  0  0
 24 29  1  6  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (20)
140

>  <Formula> (20)
C23H24ClN3O5

>  <MolWeight> (20)
457.90676

>  <Cat> (20)
S1231

>  <Name> (20)
Topotecan HCl

>  <Synonyms> (20)
Hycamtin, NSC 609699

>  <Target> (20)
Topoisomerase 

>  <Form> (20)
Hydrochloride

>  <CAS> (20)
119413-54-6

>  <URL> (20)
http://www.selleckchem.com/products/Topotecan-Hydrochloride.html

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/04021914002D

 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
    2.4207    6.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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> (21)
143

>  <Formula> (21)
C6H6N6O2

>  <MolWeight> (21)
194.15084

>  <Cat> (21)
S1237

>  <Name> (21)
Temozolomide

>  <Synonyms> (21)
Methazolastone, Temodar, Temodal

>  <Target> (21)
DNA/RNA Synthesis

>  <Form> (21)
Free Base

>  <CAS> (21)
85622-93-1

>  <URL> (21)
http://www.selleckchem.com/products/Methazolastone.html

$$$$
Altretamine.cdx
csChFnd80/04021914002D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    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
    3.6415    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 N   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
    3.6415    5.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  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> (22)
162

>  <Formula> (22)
C9H18N6

>  <MolWeight> (22)
210.27942

>  <Cat> (22)
S1278

>  <Name> (22)
Altretamine (Hexalen)

>  <Synonyms> (22)
Hexalen

>  <Target> (22)
DNA alkylator

>  <Form> (22)
Free Base

>  <CAS> (22)
645-05-6

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

$$$$
Carmofur.cdx
csChFnd80/04021914002D

 18 18  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 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
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (23)
169

>  <Formula> (23)
C11H16FN3O3

>  <MolWeight> (23)
257.2614432

>  <Cat> (23)
S1289

>  <Name> (23)
Carmofur

>  <Synonyms> (23)
HCFU

>  <Target> (23)
Antimetabolites

>  <Form> (23)
Free Base

>  <CAS> (23)
61422-45-5

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

$$$$
Hydroxyurea.cdx
csChFnd80/04021914002D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (24)
186

>  <Formula> (24)
CH4N2O2

>  <MolWeight> (24)
76.05466

>  <Cat> (24)
S1896

>  <Name> (24)
Hydroxyurea (Cytodrox)

>  <Synonyms> (24)
Hydrea, Biosupressin

>  <Target> (24)
DNA/RNA Synthesis

>  <Form> (24)
Free Base

>  <CAS> (24)
127-07-1

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

$$$$
Nicotinamide.cdx
csChFnd80/04021914002D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (25)
189

>  <Formula> (25)
C6H6N2O

>  <MolWeight> (25)
122.12464

>  <Cat> (25)
S1899

>  <Name> (25)
Nicotinamide (Vitamin B3)

>  <Synonyms> (25)
Niacinamide

>  <Target> (25)
Sirtuin

>  <Form> (25)
Free Base

>  <CAS> (25)
98-92-0

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

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/04021914002D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    5.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    3.5017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2090    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.4353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1072    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (26)
192

>  <Formula> (26)
C6H9N3O3

>  <MolWeight> (26)
171.15396

>  <Cat> (26)
S1907

>  <Name> (26)
Metronidazole (Flagyl)

>  <Synonyms> (26)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587 

>  <Target> (26)
DNA/RNA Synthesis

>  <Form> (26)
Free Base

>  <CAS> (26)
443-48-1

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

$$$$
Floxuridine.cdx
csChFnd80/04021914002D

 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> (27)
206

>  <Formula> (27)
C9H11FN2O5

>  <MolWeight> (27)
246.1924432

>  <Cat> (27)
S1299

>  <Name> (27)
Floxuridine

>  <Synonyms> (27)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (27)
DNA/RNA Synthesis

>  <Form> (27)
Free Base

>  <CAS> (27)
50-91-9

>  <URL> (27)
http://www.selleckchem.com/products/Floxuridine.html

$$$$
Ftorafur.cdx
csChFnd80/04021914002D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    2.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4342    1.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
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 10  3  1  1  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <Mol_ID> (28)
207

>  <Formula> (28)
C8H9FN2O3

>  <MolWeight> (28)
200.1670632

>  <Cat> (28)
S1300

>  <Name> (28)
Tegafur (FT-207, NSC 148958)

>  <Synonyms> (28)
N/A

>  <Target> (28)
DNA/RNA Synthesis

>  <Form> (28)
Free Base

>  <CAS> (28)
17902-23-7

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

$$$$
Ifosfamide.cdx
csChFnd80/04021914002D

 14 14  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  4 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  2  0  0  0  0
M  END
>  <Mol_ID> (29)
209

>  <Formula> (29)
C7H15Cl2N2O2P

>  <MolWeight> (29)
261.085961

>  <Cat> (29)
S1302

>  <Name> (29)
Ifosfamide

>  <Synonyms> (29)
Mitoxana, Ifex

>  <Target> (29)
DNA/RNA Synthesis

>  <Form> (29)
Free Base

>  <CAS> (29)
3778-73-2

>  <URL> (29)
http://www.selleckchem.com/products/Ifosfamide.html

$$$$
Mercaptopurine.cdx
csChFnd80/04021914002D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (30)
211

>  <Formula> (30)
C5H4N4S

>  <MolWeight> (30)
152.17706

>  <Cat> (30)
S1305

>  <Name> (30)
Mercaptopurine (6-MP)

>  <Synonyms> (30)
N/A

>  <Target> (30)
DNA/RNA Synthesis 

>  <Form> (30)
Free Base

>  <CAS> (30)
50-44-2

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

$$$$
Streptozocin.cdx
csChFnd80/04021914002D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 N   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
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5024    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
  4  8  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  1  6  0  0  0
  3 11  1  6  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (31)
212

>  <Formula> (31)
C8H15N3O7

>  <MolWeight> (31)
265.2206

>  <Cat> (31)
S1312

>  <Name> (31)
Streptozotocin (STZ)

>  <Synonyms> (31)
NSC-85998

>  <Target> (31)
DNA alkylator

>  <Form> (31)
Free Base

>  <CAS> (31)
18883-66-4

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

$$$$
Costunolide.cdx
csChFnd80/04021914002D

 17 18  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  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    1.2124    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1240    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
    6.0183    0.0000    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (32)
215

>  <Formula> (32)
C15H20O2

>  <MolWeight> (32)
232.3181

>  <Cat> (32)
S1319

>  <Name> (32)
Costunolide

>  <Synonyms> (32)
N/A

>  <Target> (32)
Telomerase

>  <Form> (32)
Free Base

>  <CAS> (32)
553-21-9

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

$$$$
Flupirtine maleate.cdx
csChFnd80/04021914002D

 30 30  0  0  0  0  0  0  0  0999 V2000
    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
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9288    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9288    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8968    4.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8902    3.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2425    4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2359    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  7  8  1  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 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 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  1  0  0  0  0
  1 22  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  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (33)
223

>  <Formula> (33)
C19H21FN4O6

>  <MolWeight> (33)
420.3916432

>  <Cat> (33)
S1334

>  <Name> (33)
Flupirtine maleate

>  <Synonyms> (33)
Katadolon

>  <Target> (33)
Antimetabolites

>  <Form> (33)
Maleate

>  <CAS> (33)
75507-68-5

>  <URL> (33)
http://www.selleckchem.com/products/Flupirtine-maleate.html

$$$$
Gatifloxacin.cdx
csChFnd80/04021914002D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7828    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (34)
224

>  <Formula> (34)
C19H22FN3O4

>  <MolWeight> (34)
375.3940832

>  <Cat> (34)
S1340

>  <Name> (34)
Gatifloxacin

>  <Synonyms> (34)
AM-1155, CG5501, BMS-206584

>  <Target> (34)
Topoisomerase

>  <Form> (34)
Free Base

>  <CAS> (34)
112811-59-3

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

$$$$
Amonafide.cdx
csChFnd80/04021914002D

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M  END
>  <Mol_ID> (35)
238

>  <Formula> (35)
C16H17N3O2

>  <MolWeight> (35)
283.32508

>  <Cat> (35)
S1367

>  <Name> (35)
Amonafide

>  <Synonyms> (35)
AS1413, Xanafide, Quinamed

>  <Target> (35)
Topoisomerase

>  <Form> (35)
Free Base

>  <CAS> (35)
69408-81-7

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

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/04021914002D

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>  <Mol_ID> (36)
292

>  <Formula> (36)
C21H25ClFN3O4

>  <MolWeight> (36)
437.8923032

>  <Cat> (36)
S1465

>  <Name> (36)
Moxifloxacin hydrochloride

>  <Synonyms> (36)
Avelox, Avalox

>  <Target> (36)
Topoisomerase

>  <Form> (36)
Hydrochloride

>  <CAS> (36)
186826-86-8

>  <URL> (36)
http://www.selleckchem.com/products/Moxifloxacin.html

$$$$
A-966492.cdx
csChFnd80/04021914002D

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>  <Mol_ID> (37)
324

>  <Formula> (37)
C18H17FN4O

>  <MolWeight> (37)
324.3521832

>  <Cat> (37)
S2197

>  <Name> (37)
A-966492

>  <Synonyms> (37)
N/A

>  <Target> (37)
PARP

>  <Form> (37)
Free Base

>  <CAS> (37)
934162-61-5

>  <URL> (37)
http://www.selleckchem.com/products/A-966492.html

$$$$
KU-60019.cdx
csChFnd80/04021914002D

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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 37 25  1  0  0  0  0
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
M  END
>  <Mol_ID> (38)
351

>  <Formula> (38)
C30H33N3O5S

>  <MolWeight> (38)
547.66512

>  <Cat> (38)
S1570

>  <Name> (38)
KU-60019

>  <Synonyms> (38)
N/A

>  <Target> (38)
ATM 

>  <Form> (38)
Free Base

>  <CAS> (38)
925701-49-1

>  <URL> (38)
http://www.selleckchem.com/products/KU-60019.html

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/04021914002D

 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
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  7  8  1  0  0  0  0
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  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> (39)
417

>  <Formula> (39)
C6H14O6S2

>  <MolWeight> (39)
246.30176

>  <Cat> (39)
S1692

>  <Name> (39)
Busulfan (Myleran, Busulfex)

>  <Synonyms> (39)
Myleran, Busulfex

>  <Target> (39)
NULL

>  <Form> (39)
Free Base

>  <CAS> (39)
55-98-1

>  <URL> (39)
http://www.selleckchem.com/products/Busulfan(Busulfex).html

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/04021914002D

 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> (40)
418

>  <Formula> (40)
C9H11F2N3O4

>  <MolWeight> (40)
263.1981464

>  <Cat> (40)
S1714

>  <Name> (40)
Gemcitabine (Gemzar)

>  <Synonyms> (40)
Gemzar

>  <Target> (40)
Autophagy,DNA/RNA Synthesis

>  <Form> (40)
Free Base

>  <CAS> (40)
95058-81-4 

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

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/04021914002D

 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> (41)
459

>  <Formula> (41)
C10H11F3N2O5

>  <MolWeight> (41)
296.1999496

>  <Cat> (41)
S1778

>  <Name> (41)
Trifluridine (Viroptic)

>  <Synonyms> (41)
Viroptic, Trifluorothymidine

>  <Target> (41)
NULL

>  <Form> (41)
Free Base

>  <CAS> (41)
70-00-8

>  <URL> (41)
http://www.selleckchem.com/products/Trifluridine(Viroptic).html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/04021914002D

 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
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 11 12  1  0  0  0  0
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 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> (42)
460

>  <Formula> (42)
C8H12N4O5

>  <MolWeight> (42)
244.20468

>  <Cat> (42)
S1782

>  <Name> (42)
Azacitidine (Vidaza)

>  <Synonyms> (42)
5-azacytidine, Mylosar, Ladakamycin 

>  <Target> (42)
DNA/RNA Synthesis

>  <Form> (42)
Free Base

>  <CAS> (42)
320-67-2

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

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/04021914002D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5190    5.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190    7.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    7.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3646    6.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    7.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    9.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  6  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (43)
461

>  <Formula> (43)
C10H13N5O4

>  <MolWeight> (43)
267.24132

>  <Cat> (43)
S1784

>  <Name> (43)
Vidarabine (Vira-A)

>  <Synonyms> (43)
Vira-A

>  <Target> (43)
5-alpha Reductase 

>  <Form> (43)
Free Base

>  <CAS> (43)
5536-17-4

>  <URL> (43)
http://www.selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
VUMON (teniposide).cdx
csChFnd80/04021914002D

 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
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   11.3326    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
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  8  9  1  0  0  0  0
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 10  3  1  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 16 11  1  0  0  0  0
 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
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 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
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 30 34  1  6  0  0  0
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 29 35  1  1  0  0  0
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  5 45  1  0  0  0  0
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 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (44)
462

>  <Formula> (44)
C32H32O13S

>  <MolWeight> (44)
656.65368

>  <Cat> (44)
S1787

>  <Name> (44)
Teniposide (Vumon)

>  <Synonyms> (44)
Vumon, VM-26, Vehem, NSC 122819 

>  <Target> (44)
Topoisomerase

>  <Form> (44)
Free Base

>  <CAS> (44)
29767-20-2

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

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/04021914002D

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M  END
>  <Mol_ID> (45)
463

>  <Formula> (45)
C43H51N3O11

>  <MolWeight> (45)
785.87854

>  <Cat> (45)
S1790

>  <Name> (45)
Rifaximin (Xifaxan)

>  <Synonyms> (45)
Rifacol, Fatroximin

>  <Target> (45)
DNA/RNA Synthesis

>  <Form> (45)
Free Base

>  <CAS> (45)
80621-81-4

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

$$$$
CEENU (lomustine).cdx
csChFnd80/04021914002D

 15 15  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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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (46)
477

>  <Formula> (46)
C9H16ClN3O2

>  <MolWeight> (46)
233.69524

>  <Cat> (46)
S1840

>  <Name> (46)
Lomustine (CeeNU)

>  <Synonyms> (46)
CCNU 

>  <Target> (46)
DNA/RNA Synthesis

>  <Form> (46)
Free Base

>  <CAS> (46)
13010-47-4

>  <URL> (46)
http://www.selleckchem.com/products/Lomustine(CeeNU).html

$$$$
LEVOFLOXACIN (levofloxacin).cdx
csChFnd80/04021914002D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 13 27  1  6  0  0  0
M  END
>  <Mol_ID> (47)
484

>  <Formula> (47)
C18H20FN3O4

>  <MolWeight> (47)
361.3675032

>  <Cat> (47)
S1940

>  <Name> (47)
Levofloxacin (Levaquin)

>  <Synonyms> (47)
Fluoroquinolone

>  <Target> (47)
Topoisomerase

>  <Form> (47)
Free Base

>  <CAS> (47)
100986-85-4

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

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/04021914002D

 15 14  0  0  0  0  0  0  0  0999 V2000
    5.8958    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8958    4.5137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (48)
568

>  <Formula> (48)
C7H17Cl2N2O3P

>  <MolWeight> (48)
279.101241

>  <Cat> (48)
S2057

>  <Name> (48)
Cyclophosphamide monohydrate

>  <Synonyms> (48)
N/A

>  <Target> (48)
DNA alkylator

>  <Form> (48)
Monohydrate

>  <CAS> (48)
6055-19-2

>  <URL> (48)
http://www.selleckchem.com/products/cyclophosphamide-monohydrate.html

$$$$
AG14361.cdx
csChFnd80/04021914002D

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 11  2  1  0  0  0  0
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 13  7  1  0  0  0  0
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M  END
>  <Mol_ID> (49)
569

>  <Formula> (49)
C19H20N4O

>  <MolWeight> (49)
320.3883

>  <Cat> (49)
S2178

>  <Name> (49)
AG14361

>  <Synonyms> (49)
N/A

>  <Target> (49)
PARP

>  <Form> (49)
Free Base

>  <CAS> (49)
328543-09-5

>  <URL> (49)
http://www.selleckchem.com/products/AG14361.html

$$$$
irinotecan.cdx
csChFnd80/04021914002D

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M  END
>  <Mol_ID> (50)
594

>  <Formula> (50)
C33H45ClN4O9

>  <MolWeight> (50)
677.1848

>  <Cat> (50)
S2217 

>  <Name> (50)
Irinotecan HCl Trihydrate (Campto)

>  <Synonyms> (50)
CPT 11, Camptosar, Campto, Irinotecan 

>  <Target> (50)
Topoisomerase

>  <Form> (50)
HCl & trihydrat

>  <CAS> (50)
136572-09-3

>  <URL> (50)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/04021914002D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (51)
598

>  <Formula> (51)
C22H18O11

>  <MolWeight> (51)
458.37172

>  <Cat> (51)
S2250

>  <Name> (51)
(-)-Epigallocatechin gallate

>  <Synonyms> (51)
EGCG

>  <Target> (51)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (51)
Free Base

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

>  <URL> (51)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/04021914002D

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   10.1741    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    5.2369    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
   10.4247    0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    6.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  2 22  1  0  0  0  0
 14 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (52)
630

>  <Formula> (52)
C20H16N2O5

>  <MolWeight> (52)
364.35144

>  <Cat> (52)
S2423 

>  <Name> (52)
10-Hydroxycamptothecin

>  <Synonyms> (52)
N/A 

>  <Target> (52)
Topoisomerase

>  <Form> (52)
Free Base

>  <CAS> (52)
19685-09-7

>  <URL> (52)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Nalidixic acid.cdx
csChFnd80/04021914002D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (53)
655

>  <Formula> (53)
C12H12N2O3

>  <MolWeight> (53)
232.23528

>  <Cat> (53)
S2328

>  <Name> (53)
Nalidixic acid (NegGram)

>  <Synonyms> (53)
NegGram, Nevigramon, Nalidixin, Uronidix 

>  <Target> (53)
Topoisomerase

>  <Form> (53)
Free Base

>  <CAS> (53)
389-08-2

>  <URL> (53)
http://www.selleckchem.com/products/Nalidixic-acid(NegGram).html

$$$$

csChFnd80/04021914002D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.8002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -9.1100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 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
M  END
>  <Mol_ID> (54)
710

>  <Formula> (54)
C22H30Cl2N4O6

>  <MolWeight> (54)
517.4028

>  <Cat> (54)
S2485

>  <Name> (54)
Mitoxantrone 2HCl

>  <Synonyms> (54)
NSC-301739

>  <Target> (54)
Topoisomerase

>  <Form> (54)
Dihydrochloride

>  <CAS> (54)
70476-82-3

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

$$$$
Novobiocin sodium.cdx
csChFnd80/04021914002D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (55)
715

>  <Formula> (55)
C31H35N2NaO11

>  <MolWeight> (55)
634.60617

>  <Cat> (55)
S2492

>  <Name> (55)
Novobiocin sodium (Albamycin)

>  <Synonyms> (55)
Albamycin, Cathomycin

>  <Target> (55)
Topoisomerase

>  <Form> (55)
Sodium Salt

>  <CAS> (55)
1476-53-5

>  <URL> (55)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Ciprofibrate.cdx
csChFnd80/04021914002D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.0082    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    4.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2660    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
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  8 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (56)
828

>  <Formula> (56)
C13H14Cl2O3

>  <MolWeight> (56)
289.15446

>  <Cat> (56)
S2665

>  <Name> (56)
Ciprofibrate

>  <Synonyms> (56)
N/A

>  <Target> (56)
PPAR

>  <Form> (56)
Free Base

>  <CAS> (56)
52214-84-3

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

$$$$
Adenine hydrochloride.cdx
csChFnd80/04021914002D

 11 11  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
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    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (57)
870

>  <Formula> (57)
C5H6ClN5

>  <MolWeight> (57)
171.58764

>  <Cat> (57)
S1983

>  <Name> (57)
Adenine hydrochloride

>  <Synonyms> (57)
N/A

>  <Target> (57)
DNA/RNA Synthesis

>  <Form> (57)
Hydrochloride

>  <CAS> (57)
2922-28-3 

>  <URL> (57)
http://www.selleckchem.com/products/adenine-hydrochloride.html

$$$$
Uridine.cdx
csChFnd80/04021914002D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8440    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    1.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (58)
892

>  <Formula> (58)
C9H12N2O6

>  <MolWeight> (58)
244.20138

>  <Cat> (58)
S2029

>  <Name> (58)
Uridine

>  <Synonyms> (58)
N/A

>  <Target> (58)
DNA/RNA Synthesis

>  <Form> (58)
Free Base

>  <CAS> (58)
58-96-8

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

$$$$
PENETREX (enoxacin).cdx
csChFnd80/04021914002D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.0976    0.0000 N   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
    2.4249    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  5  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (59)
942

>  <Formula> (59)
C15H17FN4O3

>  <MolWeight> (59)
320.3188832

>  <Cat> (59)
S1756

>  <Name> (59)
Enoxacin (Penetrex)

>  <Synonyms> (59)
Almitil, Bactidan, Bactidron, Comprecin, Enoksetin, Enoxen, Enroxil, Enoxin, Enoxor, Flumark, Gyrami 

>  <Target> (59)
Topoisomerase

>  <Form> (59)
Free Base

>  <CAS> (59)
74011-58-8

>  <URL> (59)
http://www.selleckchem.com/products/Enoxacin(Penetrex).html

$$$$
Daunomycin HCL.cdx
csChFnd80/04021914002D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    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
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    1.2124    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    4.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3371    3.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237    2.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    8.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   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
  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
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 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> (60)
1020

>  <Formula> (60)
C27H30ClNO10

>  <MolWeight> (60)
563.9808

>  <Cat> (60)
S3035

>  <Name> (60)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (60)
N/A 

>  <Target> (60)
Telomerase

>  <Form> (60)
Hydrochloride

>  <CAS> (60)
23541-50-6

>  <URL> (60)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
Dacarbazine.cdx
csChFnd80/04021914002D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.7742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (61)
1029

>  <Formula> (61)
C6H10N6O

>  <MolWeight> (61)
182.1832

>  <Cat> (61)
S1221

>  <Name> (61)
Dacarbazine (DTIC-Dome)

>  <Synonyms> (61)
DTIC 

>  <Target> (61)
DNA/RNA Synthesis

>  <Form> (61)
Free Base

>  <CAS> (61)
891986

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

$$$$
Flumequine.cdx
csChFnd80/04021914002D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4238    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.1017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2114    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    0.0015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (62)
1056

>  <Formula> (62)
C14H12FNO3

>  <MolWeight> (62)
261.2483832

>  <Cat> (62)
S3181

>  <Name> (62)
Flumequine

>  <Synonyms> (62)
N/A 

>  <Target> (62)
Topoisomerase

>  <Form> (62)
Free Base

>  <CAS> (62)
42835-25-6

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

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/04021914002D

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  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
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 12  8  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (63)
1087

>  <Formula> (63)
C9H12ClN3O4

>  <MolWeight> (63)
261.66228

>  <Cat> (63)
S1973

>  <Name> (63)
Cyclocytidine HCl

>  <Synonyms> (63)
N/A 

>  <Target> (63)
DNA/RNA Synthesis

>  <Form> (63)
Hydrochloride

>  <CAS> (63)
10212-25-6

>  <URL> (63)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

$$$$
T0070907.cdx
csChFnd80/04021914002D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (64)
1090

>  <Formula> (64)
C12H8ClN3O3

>  <MolWeight> (64)
277.66322

>  <Cat> (64)
S2871

>  <Name> (64)
T0070907

>  <Synonyms> (64)
N/A

>  <Target> (64)
PPAR

>  <Form> (64)
Free Base

>  <CAS> (64)
313516-66-4

>  <URL> (64)
http://www.selleckchem.com/products/t0070907.html

$$$$
Betulinic acid.cdx
csChFnd80/04021914002D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (65)
1126

>  <Formula> (65)
C30H48O3

>  <MolWeight> (65)
456.70032

>  <Cat> (65)
S3603

>  <Name> (65)
Betulinic acid

>  <Target> (65)
N/A

>  <Form> (65)
Free Base

>  <CAS> (65)
472-15-1

>  <URL> (65)
http://www.selleckchem.com/products/betulinic-acid.html

$$$$
GW9662.cdx
csChFnd80/04021914002D

 19 20  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (66)
1157

>  <Formula> (66)
C13H9ClN2O3

>  <MolWeight> (66)
276.67516

>  <Cat> (66)
S2915

>  <Name> (66)
GW9662

>  <Synonyms> (66)
N/A

>  <Target> (66)
PPAR

>  <Form> (66)
Free Base

>  <CAS> (66)
22978-25-2

>  <URL> (66)
http://www.selleckchem.com/products/gw9662.html

$$$$
Balofloxacin.cdx
csChFnd80/04021914002D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   10.3911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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 11  5  1  0  0  0  0
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M  END
>  <Mol_ID> (67)
1201

>  <Formula> (67)
C20H24FN3O4

>  <MolWeight> (67)
389.4206632

>  <Cat> (67)
S2064

>  <Name> (67)
Balofloxacin

>  <Synonyms> (67)
N/A

>  <Target> (67)
Topoisomerase

>  <Form> (67)
Free Base

>  <CAS> (67)
127294-70-6

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

$$$$
Clevudine.cdx
csChFnd80/04021914002D

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  1  2  1  0  0  0  0
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 10  5  1  6  0  0  0
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M  END
>  <Mol_ID> (68)
1235

>  <Formula> (68)
C10H13FN2O5

>  <MolWeight> (68)
260.2190232

>  <Cat> (68)
S3001

>  <Name> (68)
Clevudine (Levovir)

>  <Synonyms> (68)
N/A

>  <Target> (68)
Others

>  <Form> (68)
Free Base

>  <CAS> (68)
163252-36-6

>  <URL> (68)
http://www.selleckchem.com/products/clevudine-levovir.html

$$$$
SN-38.cdx
csChFnd80/04021914002D

 29 33  0  0  0  0  0  0  0  0999 V2000
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 10 15  1  0  0  0  0
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 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (69)
1287

>  <Formula> (69)
C22H20N2O5

>  <MolWeight> (69)
392.4046

>  <Cat> (69)
S4908

>  <Name> (69)
SN-38

>  <Synonyms> (69)
N/A

>  <Target> (69)
Topoisomerase

>  <Form> (69)
Free Base

>  <CAS> (69)
86639-52-3

>  <URL> (69)
http://www.selleckchem.com/products/sn-38.html

$$$$
Vitamin D2.cdx
csChFnd80/04021914002D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8446    8.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8446    7.0170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (70)
1304

>  <Formula> (70)
C28H44O

>  <MolWeight> (70)
396.64836

>  <Cat> (70)
S4035

>  <Name> (70)
Vitamin D2 (Ergocalciferol)

>  <Synonyms> (70)
N/A

>  <Target> (70)
DNA/RNA Synthesis

>  <Form> (70)
Free Base

>  <CAS> (70)
50-14-6

>  <URL> (70)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

$$$$
Pirarubicin.cdx
csChFnd80/04021914002D

 47 52  0  0  0  0  0  0  0  0999 V2000
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 45 46  1  0  0  0  0
 11 47  1  1  0  0  0
M  END
>  <Mol_ID> (71)
1320

>  <Formula> (71)
C32H37NO12

>  <MolWeight> (71)
627.63568

>  <Cat> (71)
S1393

>  <Name> (71)
Pirarubicin

>  <Synonyms> (71)
N/A

>  <Target> (71)
Topoisomerase

>  <Form> (71)
Free Base

>  <CAS> (71)
72496-41-4

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

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/04021914002D

 31 30  0  0  0  0  0  0  0  0999 V2000
    7.2652    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    5.4941    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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M  END
>  <Mol_ID> (72)
1336

>  <Formula> (72)
C18H28FN3O8S

>  <MolWeight> (72)
465.4936232

>  <Cat> (72)
S4119

>  <Name> (72)
Pefloxacin Mesylate Dihydrate

>  <Synonyms> (72)
N/A

>  <Target> (72)
Topoisomerase

>  <Form> (72)
Mesylate

>  <CAS> (72)
149676-40-4

>  <URL> (72)
https://www.selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/04021914002D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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  1 12  1  0  0  0  0
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M  END
>  <Mol_ID> (73)
1337

>  <Formula> (73)
C10H11NaO2

>  <MolWeight> (73)
186.18291

>  <Cat> (73)
S4125

>  <Name> (73)
Sodium Phenylbutyrate

>  <Synonyms> (73)
N/A

>  <Target> (73)
HDAC

>  <Form> (73)
Sodium Salt

>  <CAS> (73)
1716-12-7

>  <URL> (73)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Bergapten.cdx
csChFnd80/04021914002D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13  9  1  0  0  0  0
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 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
M  END
>  <Mol_ID> (74)
1387

>  <Formula> (74)
C12H8O4

>  <MolWeight> (74)
216.18952

>  <Cat> (74)
S4239

>  <Name> (74)
Bergapten

>  <Synonyms> (74)
N/A

>  <Target> (74)
DNA/RNA Synthesis

>  <Form> (74)
Free Base

>  <CAS> (74)
484-20-8

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

$$$$
fidaxomicin.cdx
csChFnd80/04021914002D

 74 77  0  0  0  0  0  0  0  0999 V2000
    7.2536   16.0806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (75)
1436

>  <Formula> (75)
C52H74Cl2O18

>  <MolWeight> (75)
1058.03916

>  <Cat> (75)
S4227

>  <Name> (75)
Fidaxomicin

>  <Synonyms> (75)
N/A

>  <Target> (75)
DNA/RNA Synthes

>  <Form> (75)
Free Base

>  <CAS> (75)
873857-62-6

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

$$$$
Mechlorethamine HCl.cdx
csChFnd80/04021914002D

  9  7  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (76)
1457

>  <Formula> (76)
C5H12Cl3N

>  <MolWeight> (76)
192.51448

>  <Cat> (76)
S4252

>  <Name> (76)
Mechlorethamine HCl

>  <Synonyms> (76)
N/A

>  <Target> (76)
DNA/RNA Synthesis

>  <Form> (76)
Hydrochloride

>  <CAS> (76)
55-86-7

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

$$$$
Rifampin.cdx
csChFnd80/04021914002D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (77)
1482

>  <Formula> (77)
C43H58N4O12

>  <MolWeight> (77)
822.94022

>  <Cat> (77)
S1764

>  <Name> (77)
Rifampin

>  <Synonyms> (77)
Rifampicin

>  <Target> (77)
DNA/RNA Synthesis

>  <Form> (77)
Free Base

>  <CAS> (77)
13292-46-1

>  <URL> (77)
http://www.selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Rifapentine.cdx
csChFnd80/04021914002D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (78)
1483

>  <Formula> (78)
C47H64N4O12

>  <MolWeight> (78)
877.03066

>  <Cat> (78)
S1760

>  <Name> (78)
Rifapentine

>  <Synonyms> (78)
Cyclopentylrifampicin

>  <Target> (78)
DNA/RNA Synthesis

>  <Form> (78)
Free Base

>  <CAS> (78)
61379-65-5

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

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/04021914002D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (79)
1492

>  <Formula> (79)
C22H29FN3O9P

>  <MolWeight> (79)
529.4525242

>  <Cat> (79)
S2794

>  <Name> (79)
Sofosbuvir(PSI-7977)

>  <Synonyms> (79)
N/A

>  <Target> (79)
DNA/RNA Synthesis

>  <Form> (79)
Free Base

>  <CAS> (79)
1190307-88-0

>  <URL> (79)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

$$$$
Chloroambucil.cdx
csChFnd80/04021914002D

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M  END
>  <Mol_ID> (80)
1519

>  <Formula> (80)
C14H19Cl2NO2

>  <MolWeight> (80)
304.21216

>  <Cat> (80)
S4288

>  <Name> (80)
Chloroambucil

>  <Synonyms> (80)
Chlorambucil

>  <Target> (80)
DNA/RNA Synthesis

>  <Form> (80)
Free Base

>  <CAS> (80)
305-03-3

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

$$$$
Daptomycin.cdx
csChFnd80/04021914002D

115118  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (81)
1534

>  <Formula> (81)
C72H101N17O26

>  <MolWeight> (81)
1620.67064

>  <Cat> (81)
S1373

>  <Name> (81)
Daptomycin

>  <Synonyms> (81)
LY146032

>  <Target> (81)
Others

>  <Form> (81)
Free Base

>  <CAS> (81)
103060-53-3

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

$$$$
Mupirocin .cdx
csChFnd80/04021914002D

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M  END
>  <Mol_ID> (82)
1544

>  <Formula> (82)
C26H44O9

>  <MolWeight> (82)
500.62216

>  <Cat> (82)
S4297

>  <Name> (82)
Mupirocin

>  <Synonyms> (82)
N/A

>  <Target> (82)
DNA/RNA Synthesis

>  <Form> (82)
Free Base

>  <CAS> (82)
12650-69-0

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

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/04021914002D

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M  END
>  <Mol_ID> (83)
1567

>  <Formula> (83)
C5H6N4OS

>  <MolWeight> (83)
170.19234

>  <Cat> (83)
S4504

>  <Name> (83)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (83)
N/A

>  <Target> (83)
DNA/RNA Synthesis

>  <Form> (83)
Monohydrate

>  <CAS> (83)
6112-76-1

>  <URL> (83)
http://www.selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/04021914002D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (84)
1626

>  <Formula> (84)
C9H6N2O3

>  <MolWeight> (84)
190.15554

>  <Cat> (84)
S4591

>  <Name> (84)
Nitroxoline

>  <Synonyms> (84)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (84)
Topoisomerase

>  <Form> (84)
Free Base

>  <CAS> (84)
4008-48-4

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

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/04021914002D

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   10.5000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5 25  1  0  0  0  0
 10 25  2  0  0  0  0
  2 26  1  0  0  0  0
A   27
0.5H2O
M  END
>  <Mol_ID> (85)
1651

>  <Formula> (85)
C18H20FN3O4R

>  <MolWeight> (85)
361.3675032

>  <Cat> (85)
S4604

>  <Name> (85)
Levofloxacin hydrate

>  <Synonyms> (85)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, 

>  <Target> (85)
Topoisomerase

>  <Form> (85)
hydrate

>  <CAS> (85)
138199-71-0

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

$$$$
S4715 Benzamide.cdx
csChFnd80/04021914002D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.6999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (86)
1713

>  <Formula> (86)
C7H7NO

>  <MolWeight> (86)
121.13658

>  <Cat> (86)
S4715

>  <Name> (86)
Benzamide

>  <Synonyms> (86)
Sulfabenzamide|Sulfabenzid|Sulfabenzide|Sulfabenzoylamide|N-Sulfamylbenzamide

>  <Target> (86)
Others

>  <Form> (86)
Free Base

>  <CAS> (86)
55-21-0

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

$$$$
S4710 Picolinamide.cdx
csChFnd80/04021914002D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (87)
1722

>  <Formula> (87)
C6H6N2O

>  <MolWeight> (87)
122.12464

>  <Cat> (87)
S4710

>  <Name> (87)
Picolinamide

>  <Synonyms> (87)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (87)
PARP

>  <Form> (87)
Free Base

>  <CAS> (87)
1452-77-3

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

$$$$
MK4827.cdx
csChFnd80/04021914002D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    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  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (88)
1727

>  <Formula> (88)
C19H20N4O

>  <MolWeight> (88)
320.3883

>  <Cat> (88)
S2741

>  <Name> (88)
MK-4827(Niraparib)

>  <Synonyms> (88)
N/A

>  <Target> (88)
PARP

>  <Form> (88)
Free Base

>  <CAS> (88)
1038915-60-4

>  <URL> (88)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S4737 Psoralen.cdx
csChFnd80/04021914002D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
M  END
>  <Mol_ID> (89)
1737

>  <Formula> (89)
C11H6O3

>  <MolWeight> (89)
186.16354

>  <Cat> (89)
S4737

>  <Name> (89)
Psoralen

>  <Synonyms> (89)
psoralene, Ficusin, Furocoumarin

>  <Target> (89)
DNA/RNA Synthesis

>  <Form> (89)
Free Base

>  <CAS> (89)
66-97-7

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

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/04021914002D

 38 43  0  0  0  0  0  0  0  0999 V2000
    1.2084    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4209    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6332    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4209    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8457    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    5.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    6.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250    4.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6021    6.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2357    6.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8202    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    4.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761    7.9910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5453    7.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4998    8.4238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8207    9.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4466    9.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8894    8.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0597    9.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7192    6.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2790    8.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    4.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    6.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    8.3057    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  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
  9  8  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
 12 18  1  1  0  0  0
  2 19  1  1  0  0  0
  7 20  1  6  0  0  0
 11 21  1  6  0  0  0
 16 22  1  1  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 10 25  1  1  0  0  0
  5 25  1  1  0  0  0
 17 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 26  1  0  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  4 35  1  6  0  0  0
  9 36  1  1  0  0  0
 17 37  1  6  0  0  0
 26 38  1  1  0  0  0
M  END
>  <Mol_ID> (90)
2041

>  <Formula> (90)
C30H50O5

>  <MolWeight> (90)
490.715

>  <Cat> (90)
S3894

>  <Name> (90)
Cycloastragenol

>  <Synonyms> (90)
Cyclogalegigenin, Astramembrangenin

>  <Target> (90)
telomerase

>  <Form> (90)
free base

>  <CAS> (90)
84605-18-5

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

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/04021914002D

 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
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    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
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    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
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 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> (91)
2045

>  <Formula> (91)
C20H16N2O5

>  <MolWeight> (91)
364.35144

>  <Cat> (91)
S3898

>  <Name> (91)
Hydroxy Camptothecine

>  <Synonyms> (91)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (91)
DNA topoisomerase I

>  <Form> (91)
free base

>  <CAS> (91)
64439-81-2

>  <URL> (91)
http://www.selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S4782 5-methoxyflavone.cdx
csChFnd80/04021914002D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2722    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
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  6 12  2  0  0  0  0
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  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (92)
2064

>  <Formula> (92)
C16H12O3

>  <MolWeight> (92)
252.26468

>  <Cat> (92)
S4782

>  <Name> (92)
5-methoxyflavone

>  <Synonyms> (92)
N/A

>  <Target> (92)
DNA polymerase ¦Â

>  <Form> (92)
free base

>  <CAS> (92)
42079-78-7

>  <URL> (92)
http://www.selleckchem.com/products/5-methoxyflavone.html

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/04021914002D

 38 43  0  0  0  0  0  0  0  0999 V2000
    8.9322    7.3486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0428    6.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1961    7.2883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7975    8.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3978    8.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    3.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4202    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    3.5015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6227    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8257    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0422    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0415    3.4869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0702    6.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8215    7.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8124    4.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 22  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  6  0  0  0
  2  3  1  0  0  0  0
  3 31  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  1  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  1  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  6  0  0  0
 12 13  1  0  0  0  0
 12 36  1  6  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  1  0  0  0
 15 27  1  1  0  0  0
 15 19  1  0  0  0  0
 18 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 22 18  1  0  0  0  0
 18 24  1  1  0  0  0
 19 20  1  0  0  0  0
 19 26  1  6  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 21 38  1  1  0  0  0
 22 37  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (93)
2134

>  <Formula> (93)
C30H50O5

>  <MolWeight> (93)
490.715

>  <Cat> (93)
S4981

>  <Name> (93)
Cyclogalegenol

>  <Synonyms> (93)
Astramembrangenin, Cyclosieversigenin

>  <Target> (93)
Telomerase

>  <CAS> (93)
78574-94-4

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

$$$$
NU7026.cdx
csChFnd80/04021914002D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.8637    4.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8643    6.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 11  8  2  0  0  0  0
 16  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 19 11  1  0  0  0  0
 13 17  1  0  0  0  0
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 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
>  <Mol_ID> (94)
2263

>  <Formula> (94)
C17H15NO3

>  <MolWeight> (94)
281.3059

>  <Cat> (94)
S2893

>  <Name> (94)
NU7026

>  <Synonyms> (94)
N/A

>  <Target> (94)
DNA-PK

>  <Form> (94)
Free Base

>  <CAS> (94)
154447-35-5

>  <URL> (94)
http://www.selleckchem.com/products/nu7026.html

$$$$
VE-821.cdx
csChFnd80/04021914002D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  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
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 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
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 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 19 22  1  0  0  0  0
  6 16  1  0  0  0  0
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M  END
>  <Mol_ID> (95)
2279

>  <Formula> (95)
C18H16N4O3S

>  <MolWeight> (95)
368.40964

>  <Cat> (95)
S8007

>  <Name> (95)
VE-821

>  <Synonyms> (95)
N/A

>  <Target> (95)
ATM/ATR

>  <Form> (95)
Free Base

>  <CAS> (95)
1232410-49-9

>  <URL> (95)
http://www.selleckchem.com/products/ve-821.html

$$$$
UPF-1069.cdx
csChFnd80/04021914002D

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M  END
>  <Mol_ID> (96)
2303

>  <Formula> (96)
C17H13NO3

>  <MolWeight> (96)
279.29002

>  <Cat> (96)
S8038 

>  <Name> (96)
UPF 1069

>  <Synonyms> (96)
N/A

>  <Target> (96)
PARP

>  <Form> (96)
Free Base

>  <CAS> (96)
1048371-03-4

>  <URL> (96)
http://www.selleckchem.com/products/upf-1069.html

$$$$
AZD 2461.cdx
csChFnd80/04021914002D

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M  END
>  <Mol_ID> (97)
2333

>  <Formula> (97)
C22H22FN3O3

>  <MolWeight> (97)
395.4267832

>  <Cat> (97)
S7029

>  <Name> (97)
AZD2461

>  <Synonyms> (97)
N/A

>  <Target> (97)
PARP

>  <Form> (97)
Free Base

>  <CAS> (97)
1174043-16-3

>  <URL> (97)
https://www.selleckchem.com/products/azd2461.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/04021914002D

 19 19  0  0  0  0  0  0  0  0999 V2000
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 11 15  1  6  0  0  0
M  END
>  <Mol_ID> (98)
2341

>  <Formula> (98)
C9H12ClF2N3O4

>  <MolWeight> (98)
299.6590864

>  <Cat> (98)
S1149

>  <Name> (98)
Gemcitabine HCl (Gemzar)

>  <Synonyms> (98)
Gemzar

>  <Target> (98)
DNA/RNA Synthesis

>  <Form> (98)
Hydrochloride

>  <CAS> (98)
122111-03-9

>  <URL> (98)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
Carboplatin.cdx
csChFnd80/04021914002D

 13 10  0  0  0  0  0  0  0  0999 V2000
    3.2875    2.4207    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (99)
2345

>  <Formula> (99)
C6H12N2O4Pt

>  <MolWeight> (99)
371.24848

>  <Cat> (99)
S1215

>  <Name> (99)
Carboplatin

>  <Synonyms> (99)
Paraplatin

>  <Target> (99)
DNA/RNA Synthesis

>  <Form> (99)
Free Base

>  <CAS> (99)
41575-94-4

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

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/04021914002D

 15 13  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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 11 14  1  6  0  0  0
 12 15  1  1  0  0  0
M  END
>  <Mol_ID> (100)
2346

>  <Formula> (100)
C8H14N2O4Pt

>  <MolWeight> (100)
397.28576

>  <Cat> (100)
S1224

>  <Name> (100)
Oxaliplatin (Eloxatin)

>  <Synonyms> (100)
Eloxatin

>  <Target> (100)
DNA/RNA Synthesis 

>  <Form> (100)
Free Base

>  <CAS> (100)
61825-94-3

>  <URL> (100)
http://www.selleckchem.com/products/Eloxatin.html

$$$$
Camptothecine.cdx
csChFnd80/04021914002D

 26 30  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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  3 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
 12 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 13  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (101)
2348

>  <Formula> (101)
C20H16N2O4

>  <MolWeight> (101)
348.35204

>  <Cat> (101)
S1288

>  <Name> (101)
Camptothecin

>  <Synonyms> (101)
N/A

>  <Target> (101)
Topoisomerase

>  <Form> (101)
Free Base

>  <CAS> (101)
2114454

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

$$$$
Ellagic acid.cdx
csChFnd80/04021914002D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (102)
2354

>  <Formula> (102)
C14H6O8

>  <MolWeight> (102)
302.19264

>  <Cat> (102)
S1327

>  <Name> (102)
Ellagic acid

>  <Synonyms> (102)
N/A

>  <Target> (102)
Topoisomerases

>  <Form> (102)
Free Base

>  <CAS> (102)
476-66-4

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

$$$$
Mizoribine.cdx
csChFnd80/04021914002D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9077    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2147    1.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2256    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    6.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    5.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    5.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670    6.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935    3.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (103)
2362

>  <Formula> (103)
C9H13N3O6

>  <MolWeight> (103)
259.21602

>  <Cat> (103)
S1384

>  <Name> (103)
Mizoribine (Bredinin)

>  <Synonyms> (103)
HE 69

>  <Target> (103)
DNA/RNA Synthesis

>  <Form> (103)
Free Base

>  <CAS> (103)
50924-49-7

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

$$$$
Marbofloxacin.cdx
csChFnd80/04021914002D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.1743    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    4.8903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2323    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4405    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2323    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 12  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (104)
2366

>  <Formula> (104)
C17H19FN4O4

>  <MolWeight> (104)
362.3555632

>  <Cat> (104)
S1464

>  <Name> (104)
Marbofloxacin

>  <Synonyms> (104)
Marbocyl, Zeniquin

>  <Target> (104)
Topoisomerase

>  <Form> (104)
Free Base

>  <CAS> (104)
115550-35-1

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

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/04021914002D

 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
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2704    0.7024    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
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (105)
2370

>  <Formula> (105)
C16H18FN3O3

>  <MolWeight> (105)
319.3308232

>  <Cat> (105)
S1509

>  <Name> (105)
Norfloxacin (Norxacin)

>  <Synonyms> (105)
Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin 

>  <Target> (105)
Others

>  <Form> (105)
Free Base

>  <CAS> (105)
70458-96-7

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

$$$$
Cidofovir .cdx
csChFnd80/04021914002D

 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> (106)
2371

>  <Formula> (106)
C8H14N3O6P

>  <MolWeight> (106)
279.187021

>  <Cat> (106)
S1516

>  <Name> (106)
Cidofovir (Vistide)

>  <Synonyms> (106)
Vistide

>  <Target> (106)
Others

>  <Form> (106)
Free Base

>  <CAS> (106)
113852-37-2

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

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/04021914002D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (107)
2381

>  <Formula> (107)
C9H13N3O5

>  <MolWeight> (107)
243.21662

>  <Cat> (107)
S1648

>  <Name> (107)
Cytarabine

>  <Synonyms> (107)
N/A 

>  <Target> (107)
Others

>  <Form> (107)
Free Base

>  <CAS> (107)
147-94-4

>  <URL> (107)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/04021914002D

 30 35  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.2951    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 11  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 23 18  1  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (108)
2418

>  <Formula> (108)
C25H19NO3S

>  <MolWeight> (108)
413.48826

>  <Cat> (108)
S2638

>  <Name> (108)
NU7441(KU-57788)

>  <Synonyms> (108)
N/A 

>  <Target> (108)
DNA-PK, PI3K

>  <Form> (108)
Free Base

>  <CAS> (108)
503468-95-9 

>  <URL> (108)
http://www.selleckchem.com/products/nu7441.html

$$$$
Adenine sulfate.cdx
csChFnd80/04021914002D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.7058    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0262    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    7.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5620    8.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    9.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0262   -0.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5620    2.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    4.1116    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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  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
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  7  8  1  0  0  0  0
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 11  6  1  0  0  0  0
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 12 13  2  0  0  0  0
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 14  7  1  0  0  0  0
  8 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 24 17  1  0  0  0  0
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M  END
>  <Mol_ID> (109)
2420

>  <Formula> (109)
C10H12N10O4S

>  <MolWeight> (109)
368.33188

>  <Cat> (109)
S1982

>  <Name> (109)
Adenine sulfate

>  <Synonyms> (109)
N/A

>  <Target> (109)
DNA/RNA Synthesis

>  <Form> (109)
Sulfate

>  <CAS> (109)
321-30-2

>  <URL> (109)
http://www.selleckchem.com/products/adenine-sulfate.html

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/04021914002D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (110)
2423

>  <Formula> (110)
C12H20ClN3O

>  <MolWeight> (110)
257.7597

>  <Cat> (110)
S1995

>  <Name> (110)
Procarbazine hydrochloride (Matulane)

>  <Synonyms> (110)
N/A 

>  <Target> (110)
DNA/RNA

>  <Form> (110)
Hydrochloride

>  <CAS> (110)
366-70-1

>  <URL> (110)
http://www.selleckchem.com/products/procarbazine-hydrochloride-matulane.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/04021914002D

 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
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    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
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    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (111)
2453

>  <Formula> (111)
C18H18N2O4

>  <MolWeight> (111)
326.34652

>  <Cat> (111)
S8043

>  <Name> (111)
Scriptaid 

>  <Synonyms> (111)
Scriptide, GCK 1026

>  <Target> (111)
HDAC

>  <Form> (111)
Free Base

>  <CAS> (111)
287383-59-9

>  <URL> (111)
https://www.selleckchem.com/products/scriptaid.html

$$$$
CGK 733.cdx
csChFnd80/04021914002D

 35 37  0  0  0  0  0  0  0  0999 V2000
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   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
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M  END
>  <Mol_ID> (112)
2465

>  <Formula> (112)
C23H18Cl3FN4O3S

>  <MolWeight> (112)
555.8364232

>  <Cat> (112)
S7136

>  <Name> (112)
CGK 733

>  <Synonyms> (112)
N/A

>  <Target> (112)
ATM/ATR

>  <Form> (112)
Free Base

>  <CAS> (112)
905973-89-9

>  <URL> (112)
http://www.selleckchem.com/products/cgk-733.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/04021914002D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (113)
2539

>  <Formula> (113)
C15H14O3

>  <MolWeight> (113)
242.26986

>  <Cat> (113)
S7261

>  <Name> (113)
Beta-Lapachone

>  <Synonyms> (113)
¦Â-Lapachone, ARQ-501

>  <Target> (113)
Topoisomerase

>  <Form> (113)
Free Base

>  <CAS> (113)
4707-32-8

>  <URL> (113)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
LM-3229 ME 0328.cdx
csChFnd80/04021914002D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (114)
2672

>  <Formula> (114)
C19H19N3O2

>  <MolWeight> (114)
321.37306

>  <Cat> (114)
S7438 

>  <Name> (114)
ME0328

>  <Synonyms> (114)
N/A

>  <Target> (114)
PARP

>  <Form> (114)
Free Base

>  <CAS> (114)
1445251-22-8

>  <URL> (114)
http://www.selleckchem.com/products/me0328.html

$$$$
LM-3264 Triapine.cdx
csChFnd80/04021914002D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (115)
2681

>  <Formula> (115)
C7H9N5S

>  <MolWeight> (115)
195.24486

>  <Cat> (115)
S7470 

>  <Name> (115)
Triapine

>  <Synonyms> (115)
3-AP

>  <Target> (115)
DNA/RNA Synthesis

>  <Form> (115)
Free Base

>  <CAS> (115)
236392-56-6

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

$$$$
LM-3243 CRT0044876.cdx
csChFnd80/04021914002D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (116)
2684

>  <Formula> (116)
C9H6N2O4

>  <MolWeight> (116)
206.15494

>  <Cat> (116)
S7449

>  <Name> (116)
CRT0044876

>  <Synonyms> (116)
NSC 69877

>  <Target> (116)
DNA/RNA Synthesis

>  <Form> (116)
Free Base

>  <CAS> (116)
6960-45-8

>  <URL> (116)
http://www.selleckchem.com/products/crt0044876.html

$$$$
LM-3267.cdx
csChFnd80/04021914002D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (117)
2694

>  <Formula> (117)
C19H23N3O3

>  <MolWeight> (117)
341.40422

>  <Cat> (117)
S7473

>  <Name> (117)
Nexturastat A

>  <Synonyms> (117)
N/A

>  <Target> (117)
Nexturastat A

>  <Form> (117)
Free Base

>  <CAS> (117)
1403783-31-2

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

$$$$
BAY57-1293.cdx
csChFnd80/04021914002D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    3.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9971    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    2.4246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8823    3.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1577    1.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8723    2.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 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
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  2  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (118)
2762

>  <Formula> (118)
C18H18N4O3S2

>  <MolWeight> (118)
402.49052

>  <Cat> (118)
S7546

>  <Name> (118)
Pritelivir (BAY 57-1293)

>  <Synonyms> (118)
N/A

>  <Target> (118)
DNA/RNA Synthesis

>  <Form> (118)
Free Base

>  <CAS> (118)
348086-71-5

>  <URL> (118)
http://www.selleckchem.com/products/bay-57-1293.html

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/04021914002D

 20 20  0  0  0  0  0  0  0  0999 V2000
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    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
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (119)
2794

>  <Formula> (119)
C15H22N2O3

>  <MolWeight> (119)
278.34678

>  <Cat> (119)
S7595

>  <Name> (119)
Santacruzamate A (CAY10683)

>  <Synonyms> (119)
N/A

>  <Target> (119)
HDAC

>  <Form> (119)
Free Base

>  <CAS> (119)
1477949-42-0

>  <URL> (119)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
Nedaplatin.cdx
csChFnd80/04021914002D
CFW_RXN
  8  6  0  0  0  0  0  0  0  0999 V2000
    3.1062    1.0404    0.0000 Pt  0  0  0  0  0  0  0  5  2  0  0  0
    2.4062    2.2528    0.0000 O   0  0  0  0  0  0  0  5  2  0  0  0
    1.0368    1.9618    0.0000 C   0  0  0  0  0  0  0  5  2  0  0  0
    0.8905    0.5694    0.0000 C   0  0  0  0  0  0  0  5  2  0  0  0
    2.1694    0.0000    0.0000 O   0  0  0  0  0  0  0  5  2  0  0  0
    0.0000    2.8953    0.0000 O   0  0  0  0  0  0  0  5  2  0  0  0
    6.5243    3.4968    0.0000 R   0  0  0  0  0  0  0  1  1  1  0  0
    6.5243    0.0697    0.0000 R   0  0  0  0  0  0  0  2  3  1  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
A    7
;H3N
A    8
;H3N
M  END
>  <Mol_ID> (120)
2830

>  <Formula> (120)
R + C2H2O3Pt  -> R  [+ C2H2O3Pt]

>  <MolWeight> (120)
269.11348

>  <Cat> (120)
S1826

>  <Name> (120)
Nedaplatin

>  <Synonyms> (120)
N/A

>  <Target> (120)
DNA/RNA Synthesis

>  <Form> (120)
Free Base

>  <CAS> (120)
95734-82-0

>  <URL> (120)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

$$$$
PJ34.cdx
csChFnd80/04021914002D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142    4.2576    0.0000 Cl  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
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (121)
2835

>  <Formula> (121)
C17H18ClN3O2

>  <MolWeight> (121)
331.79672

>  <Cat> (121)
S7300

>  <Name> (121)
PJ34 hcl

>  <Synonyms> (121)
N/A

>  <Target> (121)
PARP

>  <Form> (121)
Hydrochloride

>  <CAS> (121)
344458-15-7

>  <URL> (121)
http://www.selleckchem.com/products/pj34-hcl.html

$$$$
Blasticidin S hydrochloride.cdx
csChFnd80/04021914002D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    5.1171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    5.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7624    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  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <Mol_ID> (122)
2839

>  <Formula> (122)
C17H27ClN8O5

>  <MolWeight> (122)
458.89988

>  <Cat> (122)
S7419

>  <Name> (122)
Blasticidin S HCl

>  <Synonyms> (122)
Blasticidine S HCl

>  <Target> (122)
DNA/RNA Synthesis

>  <Form> (122)
hydrochloride salt

>  <CAS> (122)
589205

>  <URL> (122)
http://www.selleckchem.com/products/blasticidin-s-hcl.html

$$$$
CAY10603.cdx
csChFnd80/04021914002D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.5570    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2549    0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3668    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6689    2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640    2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.2272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559    2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    3.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    2.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    5.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    4.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7667    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5882    0.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9260    0.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9312    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5968    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0669    2.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3438    2.1475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4795    2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1418033-25-6

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http://www.selleckchem.com/products/lmk-235.html

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DNA/RNA Synthesis

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896705-16-1

>  <URL> (125)
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1609960-31-7

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http://www.selleckchem.com/products/th588.html

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1374356-45-2

>  <URL> (127)
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$$$$
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trifluoroacetat

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1085412-37-8

>  <URL> (131)
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$$$$
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136164-66-4

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M  END
>  <Mol_ID> (138)
3061

>  <Formula> (138)
C10H13N5O3S

>  <MolWeight> (138)
283.30692

>  <Cat> (138)
S7757

>  <Name> (138)
6-Thio-dG

>  <Synonyms> (138)
N/A

>  <Target> (138)
DNA/RNA Synthesis

>  <Form> (138)
Free Base

>  <CAS> (138)
789-61-7

>  <URL> (138)
http://www.selleckchem.com/products/6-thio-dg.html

$$$$
Mitomycin C.cdx
csChFnd80/04021914002D

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M  END
>  <Mol_ID> (139)
3083

>  <Formula> (139)
C15H18N4O5

>  <MolWeight> (139)
334.32722

>  <Cat> (139)
S8146

>  <Name> (139)
Mitomycin C

>  <Synonyms> (139)
N/A
N/A
N/A

>  <Target> (139)
DNA/RNA Synthesis

>  <Form> (139)
Free Base

>  <CAS> (139)
18451

>  <URL> (139)
http://www.selleckchem.com/products/mitomycin-c.html

$$$$
NVP-TNKS656.cdx
csChFnd80/04021914002D

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>  <Mol_ID> (140)
3085

>  <Formula> (140)
C27H34N4O5

>  <MolWeight> (140)
494.58266

>  <Cat> (140)
S7238

>  <Name> (140)
NVP-TNKS656

>  <Synonyms> (140)
N/A

>  <Target> (140)
PARP

>  <Form> (140)
Free Base

>  <CAS> (140)
1419949-20-4

>  <URL> (140)
http://www.selleckchem.com/products/nvp-tnks656.html

$$$$
Mirin.cdx
csChFnd80/04021914002D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (141)
3103

>  <Formula> (141)
C10H8N2O2S

>  <MolWeight> (141)
220.24772

>  <Cat> (141)
S8096

>  <Name> (141)
Mirin

>  <Synonyms> (141)
N/A

>  <Target> (141)
ATM/ATR

>  <Form> (141)
Free Base

>  <CAS> (141)
1198097-97-0

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

$$$$
AZ6102.cdx
csChFnd80/04021914002D

 32 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (142)
3126

>  <Formula> (142)
C25H28N6O

>  <MolWeight> (142)
428.52942

>  <Cat> (142)
S7767

>  <Name> (142)
AZ6102

>  <Synonyms> (142)
AZ-6102

>  <Target> (142)
PPAR

>  <Form> (142)
Free Base

>  <CAS> (142)
1645286-75-4

>  <URL> (142)
http://www.selleckchem.com/products/az6102.html

$$$$
Halofuginone.cdx
csChFnd80/04021914002D

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M  END
>  <Mol_ID> (143)
3139

>  <Formula> (143)
C16H17BrClN3O3

>  <MolWeight> (143)
414.68148

>  <Cat> (143)
S8144

>  <Name> (143)
Halofuginone

>  <Synonyms> (143)
N/A

>  <Target> (143)
Others

>  <Form> (143)
Free Base

>  <CAS> (143)
55837-20-2

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

$$$$
CB1954.cdx
csChFnd80/04021914002D

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M  END
>  <Mol_ID> (144)
3149

>  <Formula> (144)
C9H8N4O5

>  <MolWeight> (144)
252.18362

>  <Cat> (144)
S7829

>  <Name> (144)
CB1954

>  <Synonyms> (144)
Tretazicar

>  <Target> (144)
Others

>  <Form> (144)
Free Base

>  <CAS> (144)
21919-05-1

>  <URL> (144)
http://www.selleckchem.com/products/cb1954.html

$$$$
SCR7.cdx
csChFnd80/04021914002D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (145)
3165

>  <Formula> (145)
C18H12N4OS

>  <MolWeight> (145)
332.37908

>  <Cat> (145)
S7742

>  <Name> (145)
SCR7

>  <Synonyms> (145)
N/A

>  <Target> (145)
DNA/RNA Synthesis

>  <Form> (145)
Free Base

>  <CAS> (145)
14892-97-8

>  <URL> (145)
http://www.selleckchem.com/products/scr7.html

$$$$
Tubercidin.cdx
csChFnd80/04021914002D

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M  END
>  <Mol_ID> (146)
3200

>  <Formula> (146)
C11H14N4O4

>  <MolWeight> (146)
266.25326

>  <Cat> (146)
S8095

>  <Name> (146)
Tubercidin

>  <Synonyms> (146)
7-deaza-adenosine

>  <Target> (146)
DNA/RNA Synthesis

>  <Form> (146)
Free Base

>  <CAS> (146)
69-33-0

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

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/04021914002D

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M  END
>  <Mol_ID> (147)
3226

>  <Formula> (147)
C26H28N4O4S

>  <MolWeight> (147)
492.58992

>  <Cat> (147)
S7625

>  <Name> (147)
MK-4827(Niraparib) tosylate

>  <Synonyms> (147)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (147)
PARP

>  <Form> (147)
4-?methylbenzen

>  <CAS> (147)
1038915-73-9

>  <URL> (147)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
Saccharin 1-methylimidazole (SMI).cdx
csChFnd80/04021914002D

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    5.6613    3.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 13  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (148)
3240

>  <Formula> (148)
C11H11N3O3S

>  <MolWeight> (148)
265.28834

>  <Cat> (148)
S8326

>  <Name> (148)
Saccharin 1-methylimidazole (SMI)

>  <Synonyms> (148)
N/A

>  <Target> (148)
DNA/RNA Synthesis

>  <Form> (148)
Free Base

>  <CAS> (148)
482333-74-4

>  <URL> (148)
http://www.selleckchem.com/products/saccharin-1-methylimidazole-smi.html

$$$$
Melphalan.cdx
csChFnd80/04021914002D

 19 19  0  0  0  0  0  0  0  0999 V2000
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   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (149)
3247

>  <Formula> (149)
C13H18Cl2N2O2

>  <MolWeight> (149)
305.20022

>  <Cat> (149)
S8266

>  <Name> (149)
Melphalan

>  <Synonyms> (149)
Alkeran, Sarcolysin, L-PAM

>  <Target> (149)
Others

>  <Form> (149)
Free Base

>  <CAS> (149)
148-82-3

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

$$$$
CeMMEC13.cdx
csChFnd80/04021914002D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 23 17  1  0  0  0  0
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 10 25  1  0  0  0  0
M  END
>  <Mol_ID> (150)
3266

>  <Formula> (150)
C19H16N2O4

>  <MolWeight> (150)
336.34134

>  <Cat> (150)
S8329

>  <Name> (150)
CeMMEC13

>  <Synonyms> (150)
N/A

>  <Target> (150)
Others

>  <Form> (150)
Free Base

>  <CAS> (150)
1790895-25-8

>  <URL> (150)
http://www.selleckchem.com/products/cemmec13.html

$$$$
RHPS4.cdx
csChFnd80/04021914002D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (151)
3267

>  <Formula> (151)
C23H20F2N2O4S

>  <MolWeight> (151)
458.4777064

>  <Cat> (151)
S8118

>  <Name> (151)
RHPS 4 methosulfate

>  <Synonyms> (151)
NSC714187

>  <Target> (151)
Telomerase

>  <Form> (151)
methyl sulfate

>  <CAS> (151)
390362-78-4

>  <URL> (151)
http://www.selleckchem.com/products/rhps4-nsc714187.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/04021914002D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
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 13 14  1  0  0  0  0
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 11 23  2  0  0  0  0
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 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (152)
3281

>  <Formula> (152)
C18H20ClN5O4S

>  <MolWeight> (152)
437.9005

>  <Cat> (152)
S7518

>  <Name> (152)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (152)
N/A

>  <Target> (152)
Topoisomerase

>  <Form> (152)
hydrochloride

>  <CAS> (152)
175519-16-1

>  <URL> (152)
http://www.selleckchem.com/products/voreloxin-sns-595.html

$$$$
Rbin-1.cdx
csChFnd80/04021914002D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (153)
3302

>  <Formula> (153)
C13H12N4S

>  <MolWeight> (153)
256.32618

>  <Cat> (153)
S8376

>  <Name> (153)
Rbin-1

>  <Synonyms> (153)
ribozinoindole-1

>  <Target> (153)
DNA/RNA Synthesis

>  <Form> (153)
Free Base

>  <CAS> (153)
328023-11-6

>  <URL> (153)
http://www.selleckchem.com/products/rbin-1.html

$$$$
BGP-15.cdx
csChFnd80/04021914002D

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M  END
>  <Mol_ID> (154)
3305

>  <Formula> (154)
C14H24Cl2N4O2

>  <MolWeight> (154)
351.27196

>  <Cat> (154)
S8370

>  <Name> (154)
BGP-15 2HCl

>  <Synonyms> (154)
N/A

>  <Target> (154)
PARP

>  <Form> (154)
dihydrochloride

>  <CAS> (154)
66611-37-8

>  <URL> (154)
http://www.selleckchem.com/products/bgp-15.html

$$$$
CC-115.cdx
csChFnd80/04021914002D

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M  END
>  <Mol_ID> (155)
3317

>  <Formula> (155)
C16H16N8O

>  <MolWeight> (155)
336.35124

>  <Cat> (155)
S7891

>  <Name> (155)
CC-115

>  <Synonyms> (155)
N/A

>  <Target> (155)
DNA-PK

>  <Form> (155)
Free Base

>  <CAS> (155)
1228013-15-7

>  <URL> (155)
http://www.selleckchem.com/products/cc-115.html

$$$$
CeMMEC1.cdx
csChFnd80/04021914002D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (156)
3328

>  <Formula> (156)
C19H17ClN2O4

>  <MolWeight> (156)
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>  <Cat> (156)
S8328

>  <Name> (156)
CeMMEC1 HCl

>  <Synonyms> (156)
N/A

>  <Target> (156)
DNA/RNA Synthesis

>  <Form> (156)
hydrochloride

>  <CAS> (156)
440662-09-9(free base)

>  <URL> (156)
http://www.selleckchem.com/products/cemmec1.html

$$$$
SRT2183.cdx
csChFnd80/04021914002D

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M  END
>  <Mol_ID> (157)
3333

>  <Formula> (157)
C27H24N4O2S

>  <MolWeight> (157)
468.57006

>  <Cat> (157)
S8270

>  <Name> (157)
SRT2183

>  <Synonyms> (157)
N/A

>  <Target> (157)
Sirtuin

>  <Form> (157)
Free Base

>  <CAS> (157)
1001908-89-9

>  <URL> (157)
http://www.selleckchem.com/products/srt2183.html

$$$$
Thiomyristoyl.cdx
csChFnd80/04021914002D

 41 42  0  0  0  0  0  0  0  0999 V2000
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C34H51N3O3S

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TM

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Sirtuin

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Free Base

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1429749-41-6

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

$$$$
Salermide.cdx
csChFnd80/04021914002D

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3379

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>  <Target> (159)
Sirtuin

>  <Form> (159)
Free Base

>  <CAS> (159)
1105698-15-4

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

$$$$
E7449.cdx
csChFnd80/04021914002D

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>  <Mol_ID> (160)
3387

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C18H15N5O

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>  <Synonyms> (160)
N/A

>  <Target> (160)
PARP

>  <Form> (160)
Free Base

>  <CAS> (160)
1140964-99-3

>  <URL> (160)
http://www.selleckchem.com/products/e7449.html

$$$$
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>  <Mol_ID> (161)
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>  <Target> (161)
DNA/RNA Synthesis

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1290541-46-6

>  <URL> (161)
http://www.selleckchem.com/products/b02.html

$$$$
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C20H24F3N3O2

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NMS-P118

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N/A

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PARP

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Free Base

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1262417-51-5

>  <URL> (162)
http://www.selleckchem.com/products/nms-p118.html

$$$$
SRT3025.cdx
csChFnd80/04021914002D

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3405

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C31H32ClN5O2S2

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SRT3025 HCl

>  <Synonyms> (163)
N/A

>  <Target> (163)
Sirtuin activator

>  <Form> (163)
hydrochloride

>  <CAS> (163)
2070015-26-6

>  <URL> (163)
http://www.selleckchem.com/products/srt3025.html

$$$$
YU238259.cdx
csChFnd80/04021914002D

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3413

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C22H22ClN3O4S

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YU238259

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N/A

>  <Target> (164)
DNA-PK

>  <Form> (164)
Free Base

>  <CAS> (164)
1943733-16-1

>  <URL> (164)
http://www.selleckchem.com/products/yu238259.html

$$$$
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>  <Mol_ID> (165)
3420

>  <Formula> (165)
C29H34Cl2F6N8O12

>  <MolWeight> (165)
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>  <Cat> (165)
S8539

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TAS-102

>  <Synonyms> (165)
N/A

>  <Target> (165)
others

>  <Form> (165)
hydrochloride

>  <CAS> (165)
733030-01-8

>  <URL> (165)
http://www.selleckchem.com/products/tas-102.html

$$$$
LTURM34.cdx
csChFnd80/04021914002D

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>  <Mol_ID> (166)
3424

>  <Formula> (166)
C24H18N2O3S

>  <MolWeight> (166)
414.47632

>  <Cat> (166)
S8427

>  <Name> (166)
LTURM34

>  <Synonyms> (166)
N/A

>  <Target> (166)
DNA-PK

>  <Form> (166)
free base

>  <CAS> (166)
1879887-96-3

>  <URL> (166)
http://www.selleckchem.com/products/lturm34.html

$$$$
S3669 Carmustine.cdx
csChFnd80/04021914002D

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M  END
>  <Mol_ID> (167)
3503

>  <Formula> (167)
C5H9Cl2N3O2

>  <MolWeight> (167)
214.04986

>  <Cat> (167)
S3669

>  <Name> (167)
Carmustine

>  <Synonyms> (167)
bis-chloroethylnitrosourea, BCNU, BiCNU|

>  <Target> (167)
Others

>  <Form> (167)
free base

>  <CAS> (167)
154-93-8

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

$$$$
BAY 1895344.cdx
csChFnd80/04021914002D

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>  <Mol_ID> (168)
3533

>  <Formula> (168)
C20H22ClN7O

>  <MolWeight> (168)
411.88798

>  <Cat> (168)
S8666

>  <Name> (168)
BAY 1895344

>  <Synonyms> (168)
N/A

>  <Target> (168)
ATR

>  <Form> (168)
hydrochloride

>  <CAS> (168)
1876467-74-1(free base)

>  <URL> (168)
http://www.selleckchem.com/products/bay-1895344.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/04021914002D

 28 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (169)
3621

>  <Formula> (169)
C22H20N2O4

>  <MolWeight> (169)
376.4052

>  <Cat> (169)
S5111

>  <Name> (169)
7-Ethylcamptothecin

>  <Synonyms> (169)
N/A

>  <Target> (169)
Others

>  <Form> (169)
free base

>  <CAS> (169)
78287-27-1

>  <URL> (169)
http://www.selleckchem.com/products/7-ethylcamptothecin.html

$$$$
S5059 Pixantrone Maleate.cdx
csChFnd80/04021914002D

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    0.0000    3.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.0832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    6.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    4.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5943    5.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1943    5.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6960    6.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5943    1.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1943    1.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2960    2.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3943    1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6960    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7943    1.2096    0.0000 O   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
  8  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
  4  6  1  0  0  0  0
  6  5  2  0  0  0  0
 14  5  1  0  0  0  0
 17  6  1  0  0  0  0
 13  7  2  0  0  0  0
 16  7  1  0  0  0  0
 15  8  1  0  0  0  0
  8 12  2  0  0  0  0
 11 14  2  0  0  0  0
 20 11  1  0  0  0  0
 12 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 20 17  2  0  0  0  0
 18 24  1  0  0  0  0
 19 23  1  0  0  0  0
 24 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  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
 35 37  2  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (170)
3662

>  <Formula> (170)
C25H27N5O10

>  <MolWeight> (170)
557.50938

>  <Cat> (170)
S5059

>  <Name> (170)
Pixantrone Maleate

>  <Synonyms> (170)
BBR-2778

>  <Target> (170)
Topoisomerase

>  <Form> (170)
dimaleate

>  <CAS> (170)
144675-97-8

>  <URL> (170)
http://selleckchem.com/products/pixantrone-maleate.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/04021914002D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    4.4776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5166    5.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    5.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    2.6664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
 11 13  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (171)
3803

>  <Formula> (171)
C12H22ClN

>  <MolWeight> (171)
215.76278

>  <Cat> (171)
S5484

>  <Name> (171)
Rimantadine Hydrochloride

>  <Synonyms> (171)
N/A

>  <Target> (171)
DNA/RNA Synthesis

>  <Form> (171)
hydrochloride 

>  <CAS> (171)
1501-84-4

>  <URL> (171)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/04021914002D

 19 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  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
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (172)
3832

>  <Formula> (172)
C9H14Cl2N6O2

>  <MolWeight> (172)
309.15246

>  <Cat> (172)
S5293

>  <Name> (172)
Nimustine Hydrochloride

>  <Synonyms> (172)
Nidran hydrochloride

>  <Target> (172)
DNA/RNA Synthesis

>  <Form> (172)
hydrochloride

>  <CAS> (172)
55661-38-6

>  <URL> (172)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/04021914002D

 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
    2.4139    3.7712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7177    3.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9616    4.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415    8.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   10.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  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> (173)
3836

>  <Formula> (173)
C10H15N5O5

>  <MolWeight> (173)
285.2566

>  <Cat> (173)
S5297

>  <Name> (173)
Vidarabine monohydrate

>  <Synonyms> (173)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (173)
DNA/RNA Synthesis

>  <Form> (173)
hydrate 

>  <CAS> (173)
24356-66-9

>  <URL> (173)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5374 5'-Cytidylic acid.cdx
csChFnd80/04021914002D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2166    2.5112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5707    2.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436    3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5676    1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9453    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    2.6544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2825    1.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4141    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9314    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967    0.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    4.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    0.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2843    3.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    2.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6337    3.9576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    2.9027    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    4.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    1.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 12 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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (174)
3931

>  <Formula> (174)
C9H14N3O8P

>  <MolWeight> (174)
323.196521

>  <Cat> (174)
S5374

>  <Name> (174)
5'-Cytidylic acid

>  <Synonyms> (174)
Cytidine monophosphate, Cytidine 5'-phosphate

>  <Target> (174)
DNA/RNA Synthesis

>  <Form> (174)
free base

>  <CAS> (174)
63-37-6 

>  <URL> (174)
http://selleckchem.com/products/5-cytidylic-acid.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/04021914002D

 32 30  0  0  0  0  0  0  0  0999 V2000
   11.8308    6.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8308    7.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6979    5.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9489    5.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6136    8.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0507    8.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1209    4.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5023    4.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2832    6.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   10.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012    7.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   10.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896    3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3153    3.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   10.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0244    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (175)
3941

>  <Formula> (175)
C9H12N2Na3O15P3

>  <MolWeight> (175)
550.086573

>  <Cat> (175)
S5384

>  <Name> (175)
UTP, Trisodium Salt

>  <Synonyms> (175)
N/A

>  <Target> (175)
DNA/RNA Synthesis

>  <Form> (175)
Trisodium salt

>  <CAS> (175)
19817-92-6 

>  <URL> (175)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/04021914002D

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M  END
>  <Mol_ID> (176)
4021

>  <Formula> (176)
C24H26N4O5S

>  <MolWeight> (176)
482.55204

>  <Cat> (176)
S5552

>  <Name> (176)
Amenamevir

>  <Synonyms> (176)
ASP2151

>  <Form> (176)
free base

>  <CAS> (176)
841301-32-4

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

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/04021914002D

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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (177)
4042

>  <Formula> (177)
C9H14ClN3O5

>  <MolWeight> (177)
279.67756

>  <Cat> (177)
S5582

>  <Name> (177)
Cytarabine hydrochloride

>  <Synonyms> (177)
N/A

>  <Target> (177)
DNA/RNA Synthesis

>  <Form> (177)
hydrochloride 

>  <CAS> (177)
69-74-9

>  <URL> (177)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S9272 Koumine.cdx
csChFnd80/04021914002D

 24 29  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  0  0  0  0
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 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (178)
4485

>  <Formula> (178)
C20H22N2O

>  <MolWeight> (178)
306.40148

>  <Cat> (178)
S9272

>  <Name> (178)
Koumine

>  <Form> (178)
free base

>  <CAS> (178)
1358-76-5

$$$$
